# HG changeset patch # User recetox # Date 1643386926 0 # Node ID c3dd958cc4a565c3f20e43284c44c465c9075eec # Parent f06923bdd2f2400910229b80af3a003a5bf89aa9 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 9bc547872c98a9c13c561d15e8990fe82bdc0e72" diff -r f06923bdd2f2 -r c3dd958cc4a5 macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,70 @@ + + 0.11.0 + + + + + + + + + + + + + + + + diff -r f06923bdd2f2 -r c3dd958cc4a5 matchms.xml --- a/matchms.xml Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,148 +0,0 @@ - - calculate the similarity score and matched peaks - - matchms - pandas - - - - /tmp - - - - - - - python3 ${__tool_directory__}/matchms_wrapper.py \ - $default_filters \ - $normalize_intensities \ - #if $symmetric.is_symmetric - -s \ - #else - --ref "$references" \ - --ref_format "$references.ext" \ - #end if - "$queries" \ - "$queries.ext" \ - "$similarity_metric" \ - "$algorithm.tolerance" \ - "$algorithm.mz_power" \ - "$algorithm.intensity_power" \ - "$similarity_scores" \ - "$similarity_matches" - - - - - - - - - - - - - - - - - -
- - - -
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10.5281/zenodo.4589154 - 10.21105/joss.02411 - - diff -r f06923bdd2f2 -r c3dd958cc4a5 matchms_similarity.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_similarity.xml Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,129 @@ + + calculate the similarity score and matched peaks + + + macros.xml + + + + + matchms + pandas + + + + /tmp + + + + + + + python3 ${__tool_directory__}/matchms_similarity_wrapper.py \ + #if $symmetric.is_symmetric + -s \ + #else + --ref "$references" \ + --ref_format "$references.ext" \ + #end if + "$queries" \ + "$queries.ext" \ + "$similarity_metric" \ + "$algorithm.tolerance" \ + "$algorithm.mz_power" \ + "$algorithm.intensity_power" \ + "$similarity_scores" \ + "$similarity_matches" + + + + + + + + + + + + + + + + + +
+ + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.5281/zenodo.4589154 + 10.21105/joss.02411 + + diff -r f06923bdd2f2 -r c3dd958cc4a5 matchms_similarity_wrapper.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_similarity_wrapper.py Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,100 @@ +import argparse +import sys + +from matchms import calculate_scores +from matchms.importing import load_from_mgf, load_from_msp +from matchms.similarity import ( + CosineGreedy, + CosineHungarian, + ModifiedCosine, +) +from pandas import DataFrame + + +def convert_precursor_mz(spectrum): + """ + Check the presence of precursor m/z since it is needed for ModifiedCosine similarity metric. Convert to float if + needed, raise error if missing. + """ + + if "precursor_mz" in spectrum.metadata: + metadata = spectrum.metadata + metadata["precursor_mz"] = float(metadata["precursor_mz"]) + spectrum.metadata = metadata + return spectrum + else: + raise ValueError("Precursor_mz missing. Apply 'add_precursor_mz' filter first.") + + +def main(argv): + parser = argparse.ArgumentParser(description="Compute MSP similarity scores") + parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.") + parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference spectra library.") + parser.add_argument("--ref_format", dest="references_format", type=str, help="Reference spectra library file format.") + parser.add_argument("queries_filename", type=str, help="Path to query spectra.") + parser.add_argument("queries_format", type=str, help="Query spectra file format.") + parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.') + parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.") + parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.") + parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.") + parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .tsv scores.") + parser.add_argument("output_filename_matches", type=str, help="Path where to store the output .tsv matches.") + args = parser.parse_args() + + if args.queries_format == 'msp': + queries_spectra = list(load_from_msp(args.queries_filename)) + elif args.queries_format == 'mgf': + queries_spectra = list(load_from_mgf(args.queries_filename)) + else: + raise ValueError(f'File format {args.queries_format} not supported for query spectra.') + + if args.symmetric: + reference_spectra = [] + else: + if args.references_format == 'msp': + reference_spectra = list(load_from_msp(args.references_filename)) + elif args.references_format == 'mgf': + reference_spectra = list(load_from_mgf(args.references_filename)) + else: + raise ValueError(f'File format {args.references_format} not supported for reference spectra library.') + + if args.similarity_metric == 'CosineGreedy': + similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'CosineHungarian': + similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'ModifiedCosine': + similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power) + reference_spectra = list(map(convert_precursor_mz, reference_spectra)) + queries_spectra = list(map(convert_precursor_mz, queries_spectra)) + else: + return -1 + + print("Calculating scores...") + scores = calculate_scores( + references=queries_spectra if args.symmetric else reference_spectra, + queries=queries_spectra, + similarity_function=similarity_metric, + is_symmetric=args.symmetric + ) + + write_outputs(args, scores) + return 0 + + +def write_outputs(args, scores): + print("Storing outputs...") + query_names = [spectra.metadata['name'] for spectra in scores.queries] + reference_names = [spectra.metadata['name'] for spectra in scores.references] + + # Write scores to dataframe + dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names) + dataframe_scores.to_csv(args.output_filename_scores, sep='\t') + + # Write number of matches to dataframe + dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names) + dataframe_matches.to_csv(args.output_filename_matches, sep='\t') + + +if __name__ == "__main__": + main(argv=sys.argv[1:]) + pass diff -r f06923bdd2f2 -r c3dd958cc4a5 matchms_wrapper.py --- a/matchms_wrapper.py Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,98 +0,0 @@ -import argparse -import sys - -from matchms import calculate_scores -from matchms.filtering import add_precursor_mz, default_filters, normalize_intensities -from matchms.importing import load_from_mgf, load_from_msp -from matchms.similarity import ( - CosineGreedy, - CosineHungarian, - ModifiedCosine, -) -from pandas import DataFrame - - -def main(argv): - parser = argparse.ArgumentParser(description="Compute MSP similarity scores") - parser.add_argument("-f", dest="default_filters", action='store_true', help="Apply default filters") - parser.add_argument("-n", dest="normalize_intensities", action='store_true', help="Normalize intensities.") - parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.") - parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference spectra library.") - parser.add_argument("--ref_format", dest="references_format", type=str, help="Reference spectra library file format.") - parser.add_argument("queries_filename", type=str, help="Path to query spectra.") - parser.add_argument("queries_format", type=str, help="Query spectra file format.") - parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.') - parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.") - parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.") - parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.") - parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .tsv scores.") - parser.add_argument("output_filename_matches", type=str, help="Path where to store the output .tsv matches.") - args = parser.parse_args() - - if args.queries_format == 'msp': - queries_spectra = list(load_from_msp(args.queries_filename)) - elif args.queries_format == 'mgf': - queries_spectra = list(load_from_mgf(args.queries_filename)) - else: - raise ValueError(f'File format {args.queries_format} not supported for query spectra.') - - if args.symmetric: - reference_spectra = [] - else: - if args.references_format == 'msp': - reference_spectra = list(load_from_msp(args.references_filename)) - elif args.references_format == 'mgf': - reference_spectra = list(load_from_mgf(args.references_filename)) - else: - raise ValueError(f'File format {args.references_format} not supported for reference spectra library.') - - if args.default_filters is True: - print("Applying default filters...") - queries_spectra = list(map(default_filters, queries_spectra)) - reference_spectra = list(map(default_filters, reference_spectra)) - - if args.normalize_intensities is True: - print("Normalizing intensities...") - queries_spectra = list(map(normalize_intensities, queries_spectra)) - reference_spectra = list(map(normalize_intensities, reference_spectra)) - - if args.similarity_metric == 'CosineGreedy': - similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power) - elif args.similarity_metric == 'CosineHungarian': - similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power) - elif args.similarity_metric == 'ModifiedCosine': - similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power) - reference_spectra = list(map(add_precursor_mz, reference_spectra)) - queries_spectra = list(map(add_precursor_mz, queries_spectra)) - else: - return -1 - - print("Calculating scores...") - scores = calculate_scores( - references=queries_spectra if args.symmetric else reference_spectra, - queries=queries_spectra, - similarity_function=similarity_metric, - is_symmetric=args.symmetric - ) - - write_outputs(args, scores) - return 0 - - -def write_outputs(args, scores): - print("Storing outputs...") - query_names = [spectra.metadata['name'] for spectra in scores.queries] - reference_names = [spectra.metadata['name'] for spectra in scores.references] - - # Write scores to dataframe - dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names) - dataframe_scores.to_csv(args.output_filename_scores, 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+440.9796 3364168 +376.0216 2740193 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/filtering/mz_range.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/mz_range.msp Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,132 @@ +NAME: C001 +IONMODE: Negative +RETENTIONTIME: 38.74 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 41 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 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+RETENTIONTIME: 473.48 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 10 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 + +NAME: C005 +IONMODE: Negative +RETENTIONTIME: 41.72 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 19 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 + diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/filtering/normalise_intensities.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/normalise_intensities.msp Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,197 @@ +NAME: C001 +IONMODE: Negative +RETENTIONTIME: 38.74 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 57 +138.9121 0.31238713555387226 +148.9337 0.03093306182282099 +175.0641 0.8212827951680125 +186.1095 0.08204982258791635 +196.8658 0.6559932163262051 +198.8647 0.6651371915222478 +200.8848 0.23744477531380626 +206.9034 0.8013745219687375 +216.9205 1.0 +234.0134 0.0782063439003671 +254.8252 0.7282800074828951 +256.8215 0.9622769161885076 +258.8237 0.4763537140000675 +266.8652 0.30071259242448867 +268.8537 0.09477374975849262 +306.9914 0.09719532503059093 +312.7841 0.30826464301376666 +316.7777 0.3291912033047409 +322.8157 0.1937471210787636 +324.9549 0.2643519782137348 +334.849 0.12814188059875428 +342.8093 0.10076000453880525 +349.9455 0.06288990023828728 +350.9875 0.18863026217733847 +351.941 0.06028888882073866 +366.8281 0.09978532677864431 +370.7418 0.29948334289140294 +372.7383 0.5941806076478868 +382.8218 0.3930228749651156 +384.8177 0.2548937827568335 +392.7685 0.33468631642219476 +413.2664 0.1216236349083192 +426.7772 0.1665751647616974 +428.7834 0.262351377128715 +434.7287 0.3049380667756389 +436.8161 0.11363104420121628 +440.7322 0.32516890182380237 +442.7401 0.25367480687076976 +450.7016 0.268730177228078 +460.7076 0.13889274619185038 +462.7862 0.06512774590050817 +484.7242 0.13107299809554185 +486.7743 0.14984380989766222 +488.6825 0.376229111528872 +492.744 0.23498572423077985 +494.8953 0.22046305013846423 +498.8794 0.20888946475832396 +500.8484 0.19997396320500985 +502.7832 0.10941688619559184 +510.763 0.15302388699601627 +518.7415 0.13013699218282798 +546.6093 0.2201034418250904 +550.6949 0.18721924576097057 +566.5977 0.15860704680182902 +612.6927 0.061506545999871196 +676.6436 0.06080508591528995 +800.4451 0.08562814917948829 + +NAME: C002 +IONMODE: Negative +RETENTIONTIME: 520.25 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 35 +131.1733 0.0018370867419900284 +267.2688 0.005686981655625982 +279.0196 0.0018132970906277511 +289.6491 0.04332185234360982 +301.1565 0.014148024487841387 +309.1649 0.01681316793110052 +310.1623 0.2751824048272655 +311.1658 0.012228114653210135 +312.0296 0.03610959011940033 +330.6757 0.011801281686240601 +525.375 1.0 +526.3783 0.16925822001818533 +527.3812 0.022027643545069038 +551.3321 0.10399173449088443 +552.3348 0.026404532249270578 +553.3314 0.00243163889393971 +562.3269 0.0070232353973927655 +578.2905 0.007060689144739971 +619.3008 0.004418147454139941 +624.296 0.010984767633625341 +813.5403 0.023348169508005768 +814.5336 0.005465242427736922 +955.1171 0.0021642368399005527 +1047.7378 0.1401206216753359 +1048.7399 0.08476366539149328 +1049.7432 0.027900654796038715 +1050.7453 0.006342696149667753 +1069.7158 0.004727978454800783 +1074.1979 0.0031698615710057058 +1075.1968 0.03107427758042852 +1076.2004 0.009706253222314986 +1101.6535 0.0018856526994021623 +1206.3127 0.003483399747305716 +1216.8041 0.004136052723591693 +1217.807 0.0033217691254826334 + +NAME: C003 +IONMODE: Negative +RETENTIONTIME: 483.67 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 26 +265.2529 0.0027793206039538215 +266.2564 0.00034733340430054716 +279.6362 0.0072989959038771346 +280.6546 0.002163778266032735 +288.6414 0.049436024927126176 +378.2093 0.0037436610481220017 +379.1966 0.0007096996877780199 +522.3565 1.0 +523.354 0.29384865685493955 +549.3267 0.015478600450010918 +576.2749 0.0018060599048590942 +577.3074 0.0005756721239330571 +617.2778 0.0005681454143142512 +625.4543 0.0009879705613649104 +796.9808 0.0033198455052339984 +797.9841 0.0015573701420036753 +809.9883 0.0030801977705220513 +810.9916 0.0016141198844341264 +1043.7028 0.035297475152995465 +1044.7068 0.020362011126266247 +1045.706 0.0068462763386867055 +1046.7131 0.0015906756058816994 +1058.1594 0.00506614361447774 +1059.1626 0.0016160049240511426 +1071.1639 0.0037806052815603864 +1072.1671 0.0012462539997079428 + +NAME: C004 +IONMODE: Negative +RETENTIONTIME: 473.48 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 24 +124.1405 0.0005181964913289414 +170.2437 9.837442556482469e-05 +275.6336 0.002226328996889195 +296.147 0.015137694616192635 +482.3247 0.011589847063758851 +483.3283 0.00288178272643532 +496.34 1.0 +497.3442 0.2653231515567137 +498.3462 0.04232013408533278 +499.3493 0.005420441717160338 +770.964 0.003915707588825487 +771.9675 0.0018021637295703144 +783.9721 0.0007822882222085712 +784.9749 0.0002880447335267696 +949.6233 0.0006367701791743273 +950.6274 0.00029216205711611197 +991.6726 0.11294353509394345 +992.6749 0.06067284320350776 +993.6787 0.01901492598860482 +994.6801 0.004257539105397458 +1017.6897 0.013371955835345416 +1018.6656 0.00958844553208827 +1019.6555 0.004583362385803359 +1020.6591 0.0009913747329363162 + +NAME: C005 +IONMODE: Negative +RETENTIONTIME: 41.72 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 20 +218.1386 0.15798873862212878 +337.0623 1.0 +338.0654 0.09890394032518758 +353.0361 0.4179579198062785 +359.0443 0.5462303157441691 +360.0459 0.0566706776455141 +375.018 0.3288449119592981 +376.0216 0.03090241565776916 +381.0261 0.15250232222627247 +396.9999 0.1163570494660839 +417.0027 0.1558882553976487 +418.9966 0.049466444781898614 +432.9764 0.11028677643551825 +438.9851 0.12751548668671656 +440.9796 0.037939268467062706 +454.9592 0.11074974998154162 +456.9603 0.042570661713847026 +470.9263 0.04096521385282981 +512.8989 0.04592824335196862 +572.871 0.03930742730214083 + diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/filtering/relative_intensity.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/relative_intensity.msp Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,54 @@ +NAME: C001 +IONMODE: Negative +RETENTIONTIME: 38.74 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 16 +138.9121 0.31238713555387226 +175.0641 0.8212827951680125 +196.8658 0.6559932163262051 +198.8647 0.6651371915222478 +206.9034 0.8013745219687375 +254.8252 0.7282800074828951 +258.8237 0.4763537140000675 +266.8652 0.30071259242448867 +312.7841 0.30826464301376666 +316.7777 0.3291912033047409 +372.7383 0.5941806076478868 +382.8218 0.3930228749651156 +392.7685 0.33468631642219476 +434.7287 0.3049380667756389 +440.7322 0.32516890182380237 +488.6825 0.376229111528872 + +NAME: C002 +IONMODE: Negative +RETENTIONTIME: 520.25 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 0 + +NAME: C003 +IONMODE: Negative +RETENTIONTIME: 483.67 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 0 + +NAME: C004 +IONMODE: Negative +RETENTIONTIME: 473.48 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 0 + +NAME: C005 +IONMODE: Negative +RETENTIONTIME: 41.72 +RETENTIONINDEX: +SPECTRUMTYPE: Centroid +NUM PEAKS: 3 +353.0361 0.4179579198062785 +359.0443 0.5462303157441691 +375.018 0.3288449119592981 + diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/formatter/test2_threshold_formatting.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test2_threshold_formatting.tsv Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,19 @@ +query reference matches score +C007 Benzo[b]naphtho[2,1-d]thiophene 3 0.4302304171927885 +C023 Butylated hydroxytoluene 3 0.4899347755610658 +C016 Drometrizole 3 0.5535081364244014 +C040 Deltamethrin 4 0.5995685829585914 +C040 cis-Cypermethrin_isomer1 3 0.7514936043388737 +C040 cis-Cypermethrin_isomer2 3 0.6205879323732599 +C043 Carbofuran phenol 3 0.5173781620618291 +C023 Alachlor 4 0.4289634841639738 +C012 Chlorpyrifos 3 0.43976068904478827 +C016 Atrazine 5 0.4399647084473271 +C029 Metolachlor 3 0.8624580271763471 +C073 Praziquantel 3 0.6840766738581763 +C034 Carbaryl 3 0.4781026376526427 +C043 Carbofuran 3 0.5212598550187718 +C013 Indoxacarb 5 0.4827488304818007 +C073 Oxadixyl 4 0.7910256109540179 +C073 Amitraz 4 0.5270236660009217 +C008 Spirotetramat 5 0.40641914075077024 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/formatter/test2_topk_formatting.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test2_topk_formatting.tsv Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,523 @@ +query reference matches score +C001 Chlorpyrifos 7 0.2439698460078672 +C001 trans-Chlordane 10 0.1709889053423956 +C001 cis-Chlordane 10 0.16934374734008048 +C002 Carfentrazone-ethyl 1 0.023438813553203555 +C002 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2 0.012935401162453864 +C002 Pyridaben 4 0.011168624908917228 +C003 Perylene_2H12 2 0.0005256270959446041 +C003 Metalaxyl 1 1.7567415612900304e-06 +C003 Perylene 0 0.0 +C004 17-alpha-Ethynylestradiol 2 0.002716713573623163 +C004 Coronene 1 0.0009680981940665212 +C004 Progesterone 2 0.0007924296222333303 +C005 Tetraconazole 3 0.12154746411094572 +C005 Sulfentrazone 1 0.05393598836706972 +C005 Indoxacarb 1 0.0441412960627566 +C006 Tris(4-tert-butylphenyl) phosphate 2 0.12426514943875827 +C006 Perylene_2H12 0 0.0 +C006 Perylene 0 0.0 +C007 Benzo[b]naphtho[2,1-d]thiophene 3 0.4302304171927885 +C007 2-Chlorobiphenyl 2 0.30327152545734354 +C007 Retene 3 0.16318259462298138 +C008 Spirotetramat 5 0.40641914075077024 +C008 Ethofumesate 4 0.17576877383827938 +C008 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 3 0.1419543758042326 +C009 Picoxystrobin 1 0.0006870380110630028 +C009 Tris(isopropylphenyl)phosphate 1 0.00023550942343171069 +C009 Tebufenpyrad 1 0.00017257075992195458 +C010 cis-Permethrin 1 0.008724226797557697 +C010 trans-Permethrin 1 0.008418860878033153 +C010 cis-Phenothrin 1 0.005882714253167312 +C011 Fuberidazole 1 0.2308319926807784 +C011 Prometryn 2 0.1773186209832549 +C011 Benzoximate 1 0.07676637011355666 +C012 Chlorpyrifos 3 0.43976068904478827 +C012 Terbufos 1 0.4006683041096004 +C012 2,6-Dichloro-4-nitroaniline 1 0.20998341159494333 +C013 Indoxacarb 5 0.4827488304818007 +C013 Temephos 2 0.32810153796559577 +C013 Nuarimol 2 0.2936210041931014 +C014 Chlorferone 1 0.5119124308782732 +C014 Piperonyl butoxide 1 0.4857177881241794 +C014 2,6-Dichloro-4-nitroaniline 2 0.33898957004708385 +C015 Metazachlor 1 0.0011434403294572687 +C015 alpha-Amylcinnamyl alcohol 1 0.0005805859933790689 +C015 Pendimethalin 1 0.0005015386924657569 +C016 Drometrizole 3 0.5535081364244014 +C016 Acenaphthylene 2 0.540073031173669 +C016 Atrazine 5 0.4399647084473271 +C017 4-tert-Octylphenol 1 0.9088788152148044 +C017 Propargite_isomer2 1 0.8953233485170952 +C017 Propargite_isomer1 1 0.8942159049307404 +C018 Tris(4-tert-butylphenyl) phosphate 1 0.189695375366971 +C018 Perylene_2H12 0 0.0 +C018 Perylene 0 0.0 +C019 Triclosan 1 0.13434903881343435 +C019 Terbufos 1 0.08080384965580391 +C019 Epoxiconazole 2 0.07313225916488224 +C020 Tris(isopropylphenyl)phosphate 2 0.2520159660977677 +C020 Amitraz 2 0.1245102870796828 +C020 Metribuzin 1 0.05224979683560159 +C021 Tebuthiuron 2 0.9340205348244696 +C021 1,5-Dimethylnaphthalene 1 0.6803608761410861 +C021 2,6-Dimethylnaphthalene 1 0.6264160291669295 +C022 2-Bromoallyl(2,4,6-tribromophenyl) ether 1 0.11311229152083695 +C022 2,3,4,5,6-Pentabromobenzyl alcohol 2 0.07003350703850979 +C022 Allyl 2,4,6-tribromophenyl ether 1 0.06571493640420596 +C023 Phenanthrene_2H10 1 0.7408591267092633 +C023 2-Chlorobiphenyl 1 0.6159214014775711 +C023 Butylated hydroxytoluene 3 0.4899347755610658 +C024 Mepronil 2 0.18000248105004787 +C024 Spirotetramat 8 0.17523909122675907 +C024 Estrone 7 0.17146514923780354 +C025 Tris(4-tert-butylphenyl) phosphate 2 0.2957673370199089 +C025 Perylene_2H12 0 0.0 +C025 Perylene 0 0.0 +C026 Isodecyl diphenyl phosphate 2 0.4122773057565717 +C026 Dicofol 1 0.32235849897575225 +C026 Tris(isopropylphenyl)phosphate 2 0.18207675907106227 +C027 Fenobucarb 1 0.058048257187677615 +C027 Isoprocarb 1 0.056638368345330564 +C027 Dioxacarb 1 0.041723437047250914 +C028 Phosmet 1 0.7848313885767587 +C028 Alachlor 1 0.5400260886224933 +C028 Butafenacil 2 0.5287006460619553 +C029 Metolachlor 3 0.8624580271763471 +C029 Safrole 2 0.591167446764124 +C029 Amitraz 2 0.4100617029164697 +C030 Ethofumesate 2 0.1283368182166788 +C030 Iprovalicarb isomer 1 1 0.1278518291141877 +C030 Acephate 4 0.12723099231343524 +C031 Progesterone 1 1.6426994248357488e-05 +C031 17-beta-Estradiol 1 8.491318225734283e-06 +C031 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1 5.164951992800528e-06 +C032 Perylene_2H12 0 0.0 +C032 Perylene 0 0.0 +C032 Phenanthrene_2H10 0 0.0 +C033 Oxadixyl 3 0.20330295530386605 +C033 Aminocarb 2 0.19494213484153544 +C033 Propham 4 0.16613167591921482 +C034 Pirimicarb 2 0.6282572820905313 +C034 Carbaryl 3 0.4781026376526427 +C034 Bifenthrin 3 0.3937324127463854 +C035 Isocarbophos 1 0.253114274939826 +C035 Tris(2-butoxyethyl) phosphate 1 0.08190774313427894 +C035 Fenhexamid 1 0.05085970884113621 +C036 2,3,4,5,6-Pentabromobenzyl alcohol 4 0.18423443680035376 +C036 2,3,4,5,6-Pentabromotoluene 1 0.1350710579626696 +C036 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2 0.0796114917141898 +C037 1-Methylphenanthrene 1 0.5459366395303993 +C037 Rotenone 1 0.4570036381038024 +C037 Tris(1,3-dichloro-2-propyl)phosphate 2 0.412163952235192 +C038 Boscalid 2 0.14075752965499524 +C038 Triclosan 1 0.08733871677757317 +C038 Indoxacarb 3 0.08698367543114087 +C039 4-Methoxybenzyl alcohol 1 0.03981836906328797 +C039 Progesterone 2 0.03613897694723208 +C039 Praziquantel 2 0.0352727221936598 +C040 cis-Cypermethrin_isomer1 3 0.7514936043388737 +C040 lambda-Cyhalothrin 1 0.7233092401070119 +C040 Fenpropathrin 1 0.7211467981004154 +C041 Perylene_2H12 0 0.0 +C041 Perylene 0 0.0 +C041 Phenanthrene_2H10 0 0.0 +C042 Perylene_2H12 0 0.0 +C042 Perylene 0 0.0 +C042 Phenanthrene_2H10 0 0.0 +C043 Carbofuran 3 0.5212598550187718 +C043 Carbofuran phenol 3 0.5173781620618291 +C043 Eugenol 3 0.2822612161029908 +C044 Tris(isopropylphenyl)phosphate 3 0.012366572371392014 +C044 Perylene_2H12 0 0.0 +C044 Perylene 0 0.0 +C045 Retene 2 0.37472668579836427 +C045 Etoxazole 2 0.2992332390137346 +C045 Picoxystrobin 1 0.12900223412955678 +C046 Perylene_2H12 0 0.0 +C046 Perylene 0 0.0 +C046 Phenanthrene_2H10 0 0.0 +C047 Perylene_2H12 0 0.0 +C047 Perylene 0 0.0 +C047 Phenanthrene_2H10 0 0.0 +C048 Perylene_2H12 0 0.0 +C048 Perylene 0 0.0 +C048 Phenanthrene_2H10 0 0.0 +C049 Perylene_2H12 0 0.0 +C049 Perylene 0 0.0 +C049 Phenanthrene_2H10 0 0.0 +C050 Picoxystrobin 2 0.3476899781242624 +C050 Tris(isopropylphenyl)phosphate 3 0.11995167595915295 +C050 Tebufenpyrad 2 0.08745999178934981 +C051 Perylene_2H12 0 0.0 +C051 Perylene 0 0.0 +C051 Phenanthrene_2H10 0 0.0 +C052 2,4',5-Trichlorobiphenyl 1 0.08935905370069537 +C052 2,4,4'-Trichlorobiphenyl 1 0.08866441298661976 +C052 2,4,6-Trichlorobiphenyl 1 0.08544380268109059 +C053 Perylene_2H12 0 0.0 +C053 Perylene 0 0.0 +C053 Phenanthrene_2H10 0 0.0 +C054 Transfluthrin 2 0.13361631824397593 +C054 Furathiocarb 1 0.08671877819276054 +C054 Cashmeran 1 0.06426615333868092 +C055 Bendiocarb 1 0.6309098067559973 +C055 Flufenacet 1 0.3672428373906641 +C055 Benalaxyl 1 0.30099176302428066 +C056 Bumetrizole 3 0.2310571211221721 +C056 Nuarimol 3 0.0668892328802477 +C056 4,4'-Dichlorodiphenyltrichloroethane 2 0.05363591603172288 +C057 Epoxiconazole 1 0.2557235415238599 +C057 4-Methoxybenzyl alcohol 1 0.22400850075479772 +C057 Terbutylazine 1 0.15145436344404262 +C058 Pyriproxyfen 1 0.9646591095006894 +C058 Methabenzthiazuron 1 0.753392328415398 +C058 Isocarbophos 1 0.7498262995321581 +C059 trans-Cypermethrin_isomer2 3 0.23465718947694245 +C059 Endrin ketone 2 0.17942583152569735 +C059 Metazachlor 2 0.1785461486989555 +C060 Perylene_2H12 0 0.0 +C060 Perylene 0 0.0 +C060 Phenanthrene_2H10 0 0.0 +C061 Perylene_2H12 2 0.1457986453664692 +C061 Metalaxyl 1 0.0006991971592894273 +C061 Perylene 0 0.0 +C062 17-beta-Estradiol 1 0.15783621850779087 +C062 Spiromesifen 2 0.13030188230328554 +C062 Progesterone 2 0.06835446607134321 +C063 Perylene_2H12 0 0.0 +C063 Perylene 0 0.0 +C063 Phenanthrene_2H10 0 0.0 +C064 Carfentrazone-ethyl 1 0.018943190348287533 +C064 Etoxazole 1 0.01578012304582602 +C064 Fenarimol 1 0.0036543976867372935 +C065 7,12-Dimethylbenz[a]anthracene 1 0.17462314825429734 +C065 Methoprotryne 1 0.1541290796409836 +C065 Metolachlor 1 0.12033850422276846 +C066 Perylene_2H12 0 0.0 +C066 Perylene 0 0.0 +C066 Phenanthrene_2H10 0 0.0 +C067 Hexabromobenzene 2 0.010672289636345755 +C067 Perylene_2H12 0 0.0 +C067 Perylene 0 0.0 +C068 Praziquantel 2 0.07958135980319712 +C068 Etoxazole 2 0.02619650835001873 +C068 Azoxystrobin 1 0.004663281915415839 +C069 Butafenacil 1 0.18850830869714846 +C069 Triphenyl phosphate 2 0.055216197560571764 +C069 Azoxystrobin 3 0.03934912357968432 +C070 Perylene_2H12 0 0.0 +C070 Perylene 0 0.0 +C070 Phenanthrene_2H10 0 0.0 +C071 Etoxazole 3 0.05922738876187074 +C071 Furathiocarb 1 0.05008802283663697 +C071 Spirotetramat 3 0.04292074803284585 +C072 Etoxazole 2 0.06835099807872327 +C072 Bifenazate 1 0.045443092067712736 +C072 Spirotetramat 1 0.0385534674496247 +C073 Pyraclostrobin 2 0.9535041271837356 +C073 Oxadixyl 4 0.7910256109540179 +C073 Praziquantel 3 0.6840766738581763 +C074 Fipronil 3 0.3044635926132772 +C074 Ethiprole 3 0.2922055976674368 +C074 Cyazofamid 1 0.06428948725728051 +C075 Terbufos 1 0.5400938382277265 +C075 Ethiofencarb 1 0.2523948105669581 +C075 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 1 0.12971824728657946 +C076 Flutolanil 1 0.8485967987285207 +C076 Bromuconazole_isomer2 2 0.7127828451721377 +C076 Bromuconazole_isomer1 2 0.6877025703463038 +C077 Perylene_2H12 0 0.0 +C077 Perylene 0 0.0 +C077 Phenanthrene_2H10 0 0.0 +C078 Bupirimate 1 0.13974657683168296 +C078 Etoxazole 2 0.0169753161495105 +C078 Progesterone 1 0.0038398141926578064 +C079 Spirotetramat 2 0.1882344422583304 +C079 Progesterone 2 0.16023981186600048 +C079 Etoxazole 2 0.057812695018331514 +C080 Diethofencarb 2 0.511845636769791 +C080 Prometon 2 0.300031218332216 +C080 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2 0.12064211458558788 +C081 Estrone 1 0.11703644068228687 +C081 Spirotetramat 3 0.07313605416641866 +C081 Benzofluoranthene 1 0.05389100883827439 +C082 Perylene_2H12 0 0.0 +C082 Perylene 0 0.0 +C082 Phenanthrene_2H10 0 0.0 +C083 Ethofumesate 1 0.043480931832514336 +C083 Benalaxyl 1 0.008158199350569542 +C083 Tris(3,5-xylenyl)phosphate 1 0.004816230209514116 +C084 Perylene_2H12 0 0.0 +C084 Perylene 0 0.0 +C084 Phenanthrene_2H10 0 0.0 +C085 Perylene_2H12 0 0.0 +C085 Perylene 0 0.0 +C085 Phenanthrene_2H10 0 0.0 +C086 Spirotetramat 1 0.08487887164972997 +C086 Phantolide 1 0.07672750046561576 +C086 Celestolide 1 0.0670424465060362 +C087 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 1 0.0023188635945688304 +C087 Perylene_2H12 0 0.0 +C087 Perylene 0 0.0 +C088 Sulfentrazone 1 0.34010281957807026 +C088 Ethiprole 2 0.07806706863464179 +C088 Fipronil 1 0.05064949095675088 +C089 Estrone 2 0.11242430338327276 +C089 17-beta-Estradiol 2 0.11103518523395653 +C089 17-alpha-Ethynylestradiol 2 0.07960933211421765 +C090 Safrole 1 0.30173468935347697 +C090 Buprofezin 1 0.26111202665989397 +C090 1,4-Naphthoquinone 1 0.2374499719747145 +C091 Acephate 1 0.3895204858101274 +C091 4-Methoxybenzyl alcohol 2 0.3316368489450632 +C091 Limonene 1 0.31504473007440903 +C092 Triticonazole 3 0.16885819011116895 +C092 cis-Cypermethrin_isomer1 2 0.09179449317000099 +C092 cis-Cypermethrin_isomer2 2 0.08307720063117018 +C093 Acenaphthene 1 0.3550344475361788 +C093 Spirotetramat 2 0.35440311073510106 +C093 Methiocarb 1 0.22669489487832103 +C094 Azoxystrobin 2 0.0867021742419802 +C094 Boscalid 2 0.04111792442550393 +C094 Carfentrazone-ethyl 2 0.03748072093357795 +C095 Triclosan 1 0.4569843475650367 +C095 2,2',4,4',5,5'-Hexachlorobiphenyl 1 0.30890539007051365 +C095 2,2',3,4,4',5'-Hexachlorobiphenyl 1 0.3001391366557777 +C096 Chlorpyrifos oxon 2 0.4951348549387391 +C096 Endosulfan 2 0.10681348861365984 +C096 Chlorpyrifos 1 0.08773935144928954 +C097 Triadimenol_isomer1 1 0.6530903778998592 +C097 Triadimenol_isomer2 1 0.6220057644083183 +C097 Boscalid 1 0.24681643339242704 +C098 Tebufenpyrad 2 0.151238320380335 +C098 Chlorpyrifos 1 0.10699966329717307 +C098 Spirodiclofen 1 0.06417906482782681 +C099 Testosterone 1 0.11646566920503162 +C099 Butylated hydroxytoluene 1 0.04673587562152655 +C099 17-alpha-Ethynylestradiol 1 0.037457533457306916 +C100 Perylene_2H12 0 0.0 +C100 Perylene 0 0.0 +C100 Phenanthrene_2H10 0 0.0 +C101 Perylene_2H12 0 0.0 +C101 Perylene 0 0.0 +C101 Phenanthrene_2H10 0 0.0 +C102 Triticonazole 2 0.5336996347532538 +C102 Carboxin 3 0.3659524855319685 +C102 Paclobutrazol 1 0.2268834812634395 +C103 Perylene_2H12 1 0.06707997408159612 +C103 17-alpha-Ethynylestradiol 1 0.018682328889378926 +C103 Progesterone 1 0.01295087988307018 +C104 Estrone 1 0.004077028550281328 +C104 Testosterone 1 0.0031342530947578136 +C104 Spiromesifen 1 0.002757914839881182 +C105 Pyridaben 1 0.006150557887796118 +C105 Perylene_2H12 0 0.0 +C105 Perylene 0 0.0 +C106 Testosterone 1 0.15489171142643712 +C106 Etoxazole 1 0.016352928684328513 +C106 Spirotetramat 1 0.0062904645069006395 +C107 Perylene_2H12 0 0.0 +C107 Perylene 0 0.0 +C107 Phenanthrene_2H10 0 0.0 +C108 Spiromesifen 1 0.020951237553340774 +C108 17-beta-Estradiol 1 0.013392022272573741 +C108 Testosterone 1 0.013048242174815913 +C109 Bumetrizole 1 0.0017496917647964528 +C109 cis-Cypermethrin_isomer2 1 0.0013562725531987426 +C109 Perylene_2H12 0 0.0 +C110 Tris(isopropylphenyl)phosphate 1 0.014005356003130229 +C110 Perylene_2H12 0 0.0 +C110 Perylene 0 0.0 +C111 Perylene_2H12 0 0.0 +C111 Perylene 0 0.0 +C111 Phenanthrene_2H10 0 0.0 +C112 Acephate 1 0.003432198616120097 +C112 2,3,4,5,6-Pentabromobenzyl alcohol 1 0.0010556194775620822 +C112 Perylene_2H12 0 0.0 +C113 Spirotetramat 1 0.09923582187652268 +C113 Fenamidone 1 0.04349532389192298 +C113 Tri-m-cresyl phosphate 1 0.03446113009328269 +C114 2,2',3,5,5',6-Hexachlorobiphenyl 1 0.007142459164134815 +C114 cis-Heptachlor epoxide 1 0.006496649197557233 +C114 2,2',3,4,5,5'-Hexachlorobiphenyl 1 0.0064322479247378925 +C115 7,12-Dimethylbenz[a]anthracene 1 0.33353495402905736 +C115 Enzacamene 1 0.16429960277928815 +C115 Spirodiclofen 1 0.09200841804501496 +C116 Phantolide 1 0.6765447886087635 +C116 Celestolide 1 0.5855305782559419 +C116 Progesterone 2 0.27148697274385963 +C117 Tefluthrin 1 0.2383451182372184 +C117 Fenhexamid 1 0.13194163406015644 +C117 Butylated hydroxytoluene 1 0.07956712732379319 +C118 Perylene_2H12 0 0.0 +C118 Perylene 0 0.0 +C118 Phenanthrene_2H10 0 0.0 +C119 Difenoconazole_isomer2 1 0.43317358996336186 +C119 Difenoconazole_isomer1 1 0.3935774707401791 +C119 Hydroxychrysene 1 0.20696032716784896 +C120 1,4-Naphthoquinone 1 0.31792806800860685 +C120 Praziquantel 1 0.3024801127581045 +C120 alpha-Amylcinnamyl alcohol 1 0.2293394517123256 +C121 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2 0.16503091278673038 +C121 Octachlorodibenzo-p-dioxin 1 0.018991433893482 +C121 Perylene_2H12 0 0.0 +C122 Testosterone 2 0.13014922112429486 +C122 Tris(4-tert-butylphenyl) phosphate 1 0.06438796272159912 +C122 Metconazole 1 0.04286615974011067 +C123 Indoxacarb 1 0.5045532698301611 +C123 Myclobutanil 2 0.3553554295702141 +C123 2,2',5-Trichlorobiphenyl 1 0.17187616901661615 +C124 Pyridaben 1 0.7076048326997509 +C124 Phantolide 1 0.6025849351431068 +C124 Celestolide 1 0.521520395195447 +C125 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2 0.24826009298596555 +C125 Endosulfan 1 0.2465672514103301 +C125 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 1 0.23748098935395204 +C126 Boscalid 2 0.7849854997021458 +C126 Hydroxyfluoren-9-one 2 0.16146903540814592 +C126 Epoxiconazole 2 0.11431527796038154 +C127 Chlorpyrifos oxon 1 0.06370988970438786 +C127 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1 0.048343740279893965 +C127 Chlorpyrifos 2 0.0473928411630094 +C128 Spirotetramat 2 0.4099600979476956 +C128 Etoxazole 2 0.03295371156467606 +C128 Progesterone 1 0.005491138035803362 +C129 Perylene_2H12 0 0.0 +C129 Perylene 0 0.0 +C129 Phenanthrene_2H10 0 0.0 +C130 Diclobutrazol 1 0.12259983041141136 +C130 Diniconazole 1 0.08810828784278397 +C130 Chlorpyrifos oxon 1 0.07067495979790965 +C131 Boscalid 2 0.4723517552315655 +C131 Eucalyptol 1 0.19453052989021216 +C131 beta-Hexachlorocyclohexane 1 0.12103059672461725 +C132 Prometryn 1 0.4995639250817017 +C132 7,12-Dimethylbenz[a]anthracene 1 0.465485129235019 +C132 Terbutryn 1 0.12610906960127524 +C133 Dimethachlor 2 0.9046302361414544 +C133 Iprovalicarb isomer 2 2 0.6209087338629522 +C133 Iprovalicarb isomer 1 2 0.61567879697979 +C134 Coumarin 1 0.7242097228435042 +C134 Tris(isopropylphenyl)phosphate 1 0.491895103368642 +C134 Spiroxamine_isomer1 1 0.31211135864989265 +C135 Coumarin 1 0.17743527097036982 +C135 Monolinuron 1 0.14421645838849775 +C135 Metobromuron 1 0.10115722181602198 +C136 Pyracarbolid 1 0.8115583661696311 +C136 Metconazole 1 0.6457097667608181 +C136 trans-Fenvalerate 1 0.6398503673797634 +C137 Perylene_2H12 0 0.0 +C137 Perylene 0 0.0 +C137 Phenanthrene_2H10 0 0.0 +C138 Perylene_2H12 0 0.0 +C138 Perylene 0 0.0 +C138 Phenanthrene_2H10 0 0.0 +C139 Perylene_2H12 0 0.0 +C139 Perylene 0 0.0 +C139 Phenanthrene_2H10 0 0.0 +C140 Rotenone 1 0.0015990284859575886 +C140 Perylene_2H12 0 0.0 +C140 Perylene 0 0.0 +C141 Tebufenpyrad 2 0.2938100129854653 +C141 Tris(isopropylphenyl)phosphate 2 0.020202034111700597 +C141 Ipconazole 1 0.017041584156450424 +C142 Perylene_2H12 0 0.0 +C142 Perylene 0 0.0 +C142 Phenanthrene_2H10 0 0.0 +C143 Dimethomorph_isomer2 1 0.16685279162562694 +C143 Dimethomorph _isomer1 1 0.16482807037456434 +C143 2,3,4,5,6-Pentabromotoluene 1 0.032682863992618404 +C144 Etoxazole 2 0.1027909809180103 +C144 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2 0.04732776045289416 +C144 Azoxystrobin 2 0.035630773587232864 +C145 Perylene_2H12 0 0.0 +C145 Perylene 0 0.0 +C145 Phenanthrene_2H10 0 0.0 +C146 Propargite_isomer1 1 0.0633083562823998 +C146 Propargite_isomer2 1 0.05654738208679003 +C146 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1 0.035712333462604294 +C147 2,2',3,4,4',5',6-Heptabromodiphenyl ether 1 0.03047378825096018 +C147 Chlorferone 1 0.01855122445019196 +C147 Progesterone 2 0.007867919703105094 +C148 Buprofezin 1 0.01875857752389424 +C148 Perylene_2H12 0 0.0 +C148 Perylene 0 0.0 +C149 Metalaxyl 2 0.29742589743178666 +C149 1,4-Naphthoquinone 1 0.2740480911849054 +C149 Praziquantel 1 0.260732240603901 +C150 trans-Prallethrin 1 0.00633664692361121 +C150 Perylene_2H12 0 0.0 +C150 Perylene 0 0.0 +C151 Spirotetramat 1 0.011452966094891676 +C151 Perylene_2H12 0 0.0 +C151 Perylene 0 0.0 +C152 Tris(3,5-xylenyl)phosphate 1 0.05756111981021594 +C152 Tris(isopropylphenyl)phosphate 1 0.0449470954588726 +C152 Perylene_2H12 0 0.0 +C153 Ethiofencarb 1 0.8284613374855048 +C153 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 1 0.4257874890609336 +C153 Isomethyl-alpha-ionone 1 0.36103138237616267 +C154 7,12-Dimethylbenz[a]anthracene 1 0.29226381053937395 +C154 Enzacamene 1 0.14396940230197552 +C154 Triflumizole 1 0.10858411907186044 +C155 Perylene_2H12 0 0.0 +C155 Perylene 0 0.0 +C155 Phenanthrene_2H10 0 0.0 +C156 7,12-Dimethylbenz[a]anthracene 1 0.08248293081186396 +C156 Methoprotryne 1 0.0432082364937662 +C156 Progesterone 1 0.02316539180928352 +C157 Perylene_2H12 0 0.0 +C157 Perylene 0 0.0 +C157 Phenanthrene_2H10 0 0.0 +C158 Tris(4-tert-butylphenyl) phosphate 1 0.012341356867974116 +C158 Perylene_2H12 0 0.0 +C158 Perylene 0 0.0 +C159 Trifluralin 1 0.1883562158254524 +C159 Fenpropathrin 1 0.015975881134824614 +C159 Ethiprole 1 0.007596489095240584 +C160 Bumetrizole 1 0.04337092323628775 +C160 trans-Cypermethrin_isomer2 1 0.030241071137562938 +C160 Perylene_2H12 1 0.029465908012253836 +C161 Perylene_2H12 0 0.0 +C161 Perylene 0 0.0 +C161 Phenanthrene_2H10 0 0.0 +C162 Perylene_2H12 0 0.0 +C162 Perylene 0 0.0 +C162 Phenanthrene_2H10 0 0.0 +C163 Perylene_2H12 0 0.0 +C163 Perylene 0 0.0 +C163 Phenanthrene_2H10 0 0.0 +C164 7,12-Dimethylbenz[a]anthracene 1 0.2284760273276565 +C164 Enzacamene 1 0.112547485896346 +C164 Fenamidone 1 0.0486288864876461 +C165 Boscalid 1 0.08498662209290331 +C165 Buprofezin 1 0.08205704595848827 +C165 Ipconazole 1 0.08152620214218925 +C166 Tris(2-butoxyethyl) phosphate 1 0.008342150525801997 +C166 Rotenone 1 0.0015006556689027325 +C166 Perylene_2H12 0 0.0 +C167 Perylene_2H12 0 0.0 +C167 Perylene 0 0.0 +C167 Phenanthrene_2H10 0 0.0 +C168 Perylene_2H12 0 0.0 +C168 Perylene 0 0.0 +C168 Phenanthrene_2H10 0 0.0 +C169 Perylene_2H12 0 0.0 +C169 Perylene 0 0.0 +C169 Phenanthrene_2H10 0 0.0 +C170 Perylene_2H12 0 0.0 +C170 Perylene 0 0.0 +C170 Phenanthrene_2H10 0 0.0 +C171 2,4-D butyl ester 1 0.6610587362108564 +C171 Terbutryn 1 0.6012657870951452 +C171 Estrone 2 0.31623371975319553 +C172 Perylene_2H12 1 0.06765194944236241 +C172 17-alpha-Ethynylestradiol 1 0.01884162876915315 +C172 Progesterone 1 0.01306130902820296 +C173 Spiromesifen 1 0.016586079079264453 +C173 Rotenone 1 0.0025109428261963678 +C173 Perylene_2H12 0 0.0 +C174 Perylene_2H12 0 0.0 +C174 Perylene 0 0.0 +C174 Phenanthrene_2H10 0 0.0 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/matches_test1_out.tsv --- a/test-data/matches_test1_out.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,175 +0,0 @@ - C001 C002 C003 C004 C005 C006 C007 C008 C009 C010 C011 C012 C013 C014 C015 C016 C017 C018 C019 C020 C021 C022 C023 C024 C025 C026 C027 C028 C029 C030 C031 C032 C033 C034 C035 C036 C037 C038 C039 C040 C041 C042 C043 C044 C045 C046 C047 C048 C049 C050 C051 C052 C053 C054 C055 C056 C057 C058 C059 C060 C061 C062 C063 C064 C065 C066 C067 C068 C069 C070 C071 C072 C073 C074 C075 C076 C077 C078 C079 C080 C081 C082 C083 C084 C085 C086 C087 C088 C089 C090 C091 C092 C093 C094 C095 C096 C097 C098 C099 C100 C101 C102 C103 C104 C105 C106 C107 C108 C109 C110 C111 C112 C113 C114 C115 C116 C117 C118 C119 C120 C121 C122 C123 C124 C125 C126 C127 C128 C129 C130 C131 C132 C133 C134 C135 C136 C137 C138 C139 C140 C141 C142 C143 C144 C145 C146 C147 C148 C149 C150 C151 C152 C153 C154 C155 C156 C157 C158 C159 C160 C161 C162 C163 C164 C165 C166 C167 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0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -Progesterone 2 3 0 2 0 0 3 3 0 2 2 0 4 2 1 6 1 0 0 2 2 0 4 9 0 4 3 1 5 2 1 0 3 6 0 0 3 0 2 4 0 0 2 0 1 0 0 0 0 1 0 1 0 1 1 1 1 1 2 0 0 2 0 0 1 0 0 0 0 0 2 1 4 0 1 0 0 1 2 2 2 0 1 0 0 2 0 0 2 2 3 3 2 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 1 0 1 0 2 0 1 0 1 0 0 1 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 2 0 0 0 2 1 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 2 1 0 0 -Testosterone 1 1 0 1 1 0 0 2 0 1 1 0 4 1 1 5 0 0 0 1 2 0 3 7 0 2 2 1 4 1 0 0 3 3 0 0 1 0 1 2 0 0 3 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4 0 1 0 0 0 0 1 1 0 0 0 0 2 0 0 2 2 3 1 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 2 0 2 0 1 0 0 0 0 1 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/matches_test4_out.tsv --- a/test-data/matches_test4_out.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,387 +0,0 @@ - Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone -Perylene_2H12 33 10 9 8 8 5 7 8 8 11 7 8 9 8 9 11 9 10 12 13 10 10 18 9 9 8 7 8 7 13 4 9 5 11 10 8 15 11 2 6 7 6 6 0 4 5 5 5 5 8 7 4 3 4 8 4 5 5 6 9 7 7 6 7 6 4 5 5 5 5 4 4 5 8 8 3 5 0 0 9 5 5 4 4 6 6 7 9 11 5 3 1 5 3 3 6 3 6 6 10 12 3 7 12 9 7 9 9 10 6 7 8 6 6 6 10 8 9 7 17 6 7 9 6 2 4 1 2 1 3 6 10 4 8 4 5 7 7 6 9 7 8 10 5 8 2 6 2 3 5 3 6 2 4 6 11 6 5 6 5 7 12 3 6 6 6 7 5 6 8 8 7 6 0 4 4 2 2 7 9 9 3 11 7 3 8 7 0 6 8 14 10 8 3 14 7 7 13 13 11 12 12 11 16 9 8 9 10 4 10 13 7 13 8 6 8 6 9 1 2 11 10 8 4 5 8 5 8 6 6 7 7 6 4 6 7 9 10 9 7 9 5 3 5 11 1 2 2 7 1 8 8 1 4 21 5 4 6 3 3 2 5 1 2 7 0 10 4 5 2 1 1 10 3 4 5 2 0 1 1 6 14 2 13 6 7 1 5 0 2 5 5 5 9 7 9 5 10 8 5 8 2 6 2 6 6 7 5 7 4 5 4 0 0 8 11 4 5 4 6 6 7 8 6 6 9 3 1 3 10 4 10 5 5 0 4 14 6 6 8 10 7 8 0 1 1 0 5 4 2 3 2 7 7 17 9 1 6 1 5 14 5 3 5 2 6 1 3 10 8 11 10 11 6 2 2 14 10 17 13 3 0 11 11 18 14 -Perylene 10 19 8 9 10 6 7 10 8 11 6 6 9 13 12 16 13 16 19 19 11 14 13 15 7 5 6 5 2 6 4 4 11 10 7 5 9 4 5 3 6 7 6 0 4 2 3 3 3 5 4 10 4 4 5 6 4 4 5 6 8 7 6 5 6 3 4 5 6 5 5 7 2 4 3 2 1 1 0 5 3 2 4 2 2 1 6 6 5 9 0 1 6 0 0 3 2 2 1 5 5 3 3 4 4 6 8 7 7 5 5 6 5 8 6 8 6 6 7 8 3 6 8 6 2 3 3 0 0 0 6 1 5 3 7 2 2 3 5 4 7 5 7 6 5 1 1 2 2 5 3 3 3 4 6 7 5 5 4 3 6 11 2 7 6 3 8 4 7 7 7 10 2 3 5 4 3 3 4 6 5 5 4 7 6 8 4 2 8 6 9 8 8 4 11 8 9 10 12 9 10 9 10 16 11 6 6 12 1 8 10 8 7 8 1 5 12 4 1 1 4 6 6 7 9 8 6 7 7 9 8 8 4 3 11 7 6 4 5 7 8 5 2 5 7 2 4 5 9 4 5 5 3 8 10 5 2 7 2 2 0 2 0 0 8 1 9 5 8 4 3 3 4 3 4 6 3 1 2 0 0 12 0 9 3 1 2 5 3 1 4 7 4 3 3 5 2 8 5 1 2 0 9 4 4 3 6 4 4 3 7 0 1 2 3 4 4 7 6 2 2 5 7 3 4 4 3 4 0 7 3 9 2 1 2 2 6 2 6 5 7 9 8 3 1 3 4 6 7 5 3 2 5 5 8 8 2 4 4 5 9 4 6 4 0 8 2 3 4 9 13 6 13 4 2 1 7 6 9 12 4 1 11 11 10 8 -Phenanthrene_2H10 9 8 17 9 9 6 7 8 7 10 7 5 9 7 8 9 8 9 9 9 6 8 12 8 8 2 7 6 3 10 7 9 12 10 7 7 14 6 2 5 7 6 12 0 6 5 5 4 4 6 5 4 3 3 5 5 6 5 5 3 8 6 5 5 6 4 5 4 5 4 3 5 5 4 4 6 2 2 1 5 7 7 6 4 9 7 4 3 6 6 1 2 3 4 5 6 4 5 5 5 10 5 3 6 1 5 7 7 7 4 5 6 5 4 4 7 5 7 8 7 7 6 7 8 3 2 1 2 2 2 7 10 7 8 4 4 7 5 9 7 11 10 13 7 9 4 6 2 6 6 6 7 4 9 8 11 7 6 8 3 8 9 4 6 5 3 8 5 6 10 9 7 1 1 3 2 0 4 8 7 7 3 7 5 0 4 3 0 5 8 11 9 10 8 10 5 6 9 10 9 9 10 9 10 6 7 8 8 5 13 8 6 12 8 6 9 9 13 3 0 11 6 6 6 6 7 6 6 4 7 8 8 6 4 8 7 5 4 4 7 10 4 4 4 11 1 2 2 12 3 5 5 0 9 13 6 4 9 1 5 4 4 0 1 5 2 8 9 10 2 3 4 7 3 6 5 2 2 6 0 4 8 4 10 5 4 1 5 0 3 6 7 2 4 4 4 4 12 6 8 8 2 6 2 7 7 4 5 4 1 3 2 1 0 5 8 4 5 7 1 5 7 12 4 8 5 3 1 3 5 3 9 4 2 3 5 11 2 9 9 8 6 7 1 1 0 0 3 1 0 0 0 1 7 10 7 1 5 3 6 9 2 4 1 1 2 0 2 7 6 7 7 7 7 1 1 4 10 13 11 4 1 12 7 17 13 -Phenanthrene 8 9 9 19 18 12 11 13 12 13 9 5 10 9 12 12 8 10 10 11 8 8 13 9 13 9 11 7 9 9 9 7 12 11 14 7 14 4 2 7 7 11 10 0 9 7 7 7 7 6 7 13 14 12 8 11 6 5 5 6 7 9 10 8 6 6 5 5 6 5 5 4 4 7 4 5 2 0 6 13 5 4 11 10 7 7 10 10 13 7 10 4 7 4 4 3 2 12 12 9 15 9 8 11 9 8 9 9 8 7 6 6 8 8 8 9 8 11 13 9 3 8 8 7 6 1 2 0 0 0 11 6 8 4 9 9 3 3 9 10 8 6 12 9 8 3 8 2 2 3 6 4 6 5 10 12 10 9 8 6 11 12 10 8 11 8 12 5 7 13 13 13 8 14 12 4 1 3 11 8 8 3 8 4 3 2 7 0 7 16 16 8 12 9 17 10 10 14 11 12 12 12 14 9 15 7 5 10 10 6 9 10 14 9 2 10 12 14 1 3 8 8 7 15 13 11 11 9 9 5 6 6 5 5 7 8 8 9 6 7 7 9 9 5 10 2 1 1 12 7 9 9 4 3 14 6 5 8 6 6 2 3 1 2 6 2 14 8 10 4 1 3 13 6 6 9 3 2 4 5 2 14 2 13 6 6 3 7 1 2 6 8 3 5 3 5 3 8 13 3 6 6 8 2 4 4 5 4 7 2 9 0 1 1 3 7 8 5 8 6 4 9 9 8 5 6 6 7 3 8 8 10 7 6 3 6 15 2 9 10 14 11 9 4 4 3 4 4 4 6 3 4 7 11 12 15 0 12 5 13 16 8 7 6 3 5 7 7 13 14 12 13 14 7 1 1 10 5 15 8 7 1 13 12 16 13 -Anthracene 8 10 9 18 21 12 12 14 13 14 11 6 11 9 13 12 10 11 12 13 8 8 14 10 14 9 13 9 11 11 11 9 13 12 15 9 17 6 3 7 9 11 11 0 11 8 7 7 8 7 8 13 15 12 7 11 6 5 7 8 9 9 10 8 6 6 5 7 7 7 5 6 5 9 5 8 3 1 7 14 6 6 14 12 9 7 12 13 15 7 11 5 9 5 5 5 2 13 13 10 18 11 9 12 10 8 9 9 8 6 6 6 7 8 7 9 8 11 13 11 3 7 7 8 6 3 5 0 0 0 13 7 10 5 9 10 5 6 11 11 10 8 14 11 10 4 9 3 3 5 7 6 8 7 12 14 11 10 9 6 12 13 9 7 11 8 13 5 8 14 15 13 9 15 12 5 2 3 12 9 9 3 10 5 4 5 9 0 6 17 18 9 14 9 17 11 12 15 12 14 14 13 15 11 16 8 7 11 10 6 9 11 13 9 3 9 15 16 1 3 9 11 9 18 14 11 10 9 9 7 8 8 6 5 10 10 8 9 7 9 8 11 10 6 10 4 1 1 14 8 11 11 5 3 15 7 7 9 7 6 2 4 2 2 7 3 15 9 11 4 1 4 15 8 6 12 3 3 6 5 3 15 2 14 6 8 5 7 2 3 6 8 4 7 4 6 4 10 14 4 8 8 8 2 5 5 4 5 8 2 10 1 1 1 4 8 9 6 10 7 5 10 9 9 7 7 7 8 4 10 9 11 9 8 3 6 16 3 10 10 15 12 9 4 4 4 5 6 6 8 5 5 8 14 14 16 1 12 5 14 17 11 8 8 4 7 8 7 15 16 14 16 16 8 3 2 11 6 16 9 8 2 15 13 18 15 -Acenaphthylene 5 6 6 12 12 19 14 10 8 8 6 5 7 8 9 7 5 6 6 6 5 5 12 6 8 7 9 11 11 12 8 10 10 9 15 9 15 7 3 10 9 15 5 0 9 10 9 8 10 4 5 10 12 9 10 15 11 10 9 10 8 13 13 13 11 11 10 9 8 9 7 7 10 10 9 10 5 3 5 12 7 8 12 11 7 6 9 12 14 9 9 4 11 5 7 8 5 12 12 11 17 11 10 9 9 10 11 10 9 11 9 8 10 9 10 7 10 13 13 13 5 8 7 7 6 5 6 1 5 1 15 7 10 6 12 11 7 9 11 13 10 10 15 7 10 4 8 4 6 8 6 6 8 7 11 10 7 6 7 6 10 15 9 6 12 10 14 9 11 11 14 12 5 11 10 6 3 5 8 7 7 4 8 8 5 7 8 1 6 15 17 6 15 8 16 11 9 12 13 11 13 12 12 7 14 6 10 13 5 6 10 7 8 11 4 8 12 8 3 3 7 7 8 17 17 15 14 13 13 8 7 7 11 10 6 10 12 12 11 9 6 9 6 7 7 1 2 2 12 7 6 5 5 3 14 7 10 8 6 4 6 7 1 3 6 5 14 9 12 3 4 3 13 6 5 10 3 7 10 9 3 12 6 10 4 6 6 5 1 6 9 8 3 8 6 7 5 14 10 5 6 5 9 3 7 4 5 4 6 3 7 1 2 3 5 8 13 6 11 6 8 7 9 7 10 6 6 7 6 8 6 9 7 6 5 8 13 4 8 7 11 14 8 4 4 3 4 7 7 6 6 5 11 10 9 11 1 7 4 8 14 11 8 8 5 7 6 6 12 13 13 12 13 8 4 3 16 7 11 9 6 2 9 9 13 12 -Acenaphthene 7 7 7 11 12 14 18 9 8 9 8 4 7 7 9 9 5 7 7 7 7 7 12 7 9 8 12 5 7 11 6 5 10 9 13 7 14 4 2 7 5 12 8 0 6 5 5 5 5 4 5 8 8 8 6 12 6 5 6 8 6 9 9 8 6 6 5 6 6 6 6 5 5 7 6 6 4 2 6 13 8 6 11 10 8 7 11 12 11 5 8 2 8 7 7 3 5 10 12 9 16 8 7 8 10 6 8 7 7 7 5 4 7 6 6 8 7 10 12 13 2 6 7 10 3 2 2 0 1 0 10 8 7 6 9 7 3 4 5 10 7 5 12 6 6 4 6 1 3 3 6 3 3 4 9 6 7 7 7 4 8 10 9 5 9 8 9 6 8 9 9 10 6 9 8 5 2 2 8 7 6 4 8 6 7 3 5 0 6 12 13 7 10 9 12 9 8 12 12 11 13 11 14 9 11 7 6 11 2 4 7 9 9 9 3 4 10 5 1 2 4 5 6 16 15 12 12 9 9 5 5 5 5 5 4 7 8 10 8 6 5 6 4 3 9 2 1 3 9 3 10 8 4 2 15 5 7 7 5 4 1 2 2 3 4 1 10 5 8 6 1 5 14 2 5 9 2 2 6 5 1 13 1 9 2 1 6 7 1 3 7 6 3 3 1 5 2 6 13 5 3 2 7 2 4 2 4 5 6 1 7 0 2 3 2 4 9 8 6 4 5 8 6 3 6 2 4 6 2 7 6 9 3 2 3 9 12 2 5 6 8 11 8 4 5 1 2 5 6 5 4 5 6 11 5 10 1 9 4 7 11 9 7 5 3 7 5 6 9 14 12 11 14 7 3 2 10 8 8 10 7 0 10 7 10 10 -Fluoranthene 8 10 8 13 14 10 9 17 15 13 10 5 9 14 14 13 7 10 10 10 7 8 9 9 8 5 5 6 5 6 4 3 11 11 11 4 12 4 1 3 4 7 8 0 7 5 5 5 5 5 6 11 11 13 5 7 5 4 3 5 4 7 7 6 5 5 4 4 5 4 3 3 0 4 2 1 2 0 1 6 0 1 2 4 5 4 4 4 5 8 3 5 7 1 1 2 0 4 3 5 8 6 5 5 6 7 8 8 8 5 5 6 5 7 7 9 9 11 12 8 5 7 8 7 2 4 5 0 1 0 10 1 5 2 11 8 4 6 5 6 6 5 8 5 4 1 4 1 2 3 3 2 7 4 6 11 10 9 11 5 11 10 4 7 8 7 11 8 9 11 11 13 4 11 12 4 3 3 6 6 6 1 5 4 6 2 6 1 5 17 17 7 10 5 11 7 8 10 9 10 10 9 10 10 12 6 5 8 4 5 7 9 10 11 2 5 6 8 0 3 6 11 6 10 7 7 7 7 7 5 4 4 4 4 5 5 6 6 5 5 7 8 5 5 11 1 1 3 11 6 9 9 2 8 11 4 3 6 3 5 3 3 0 1 7 1 12 9 10 6 2 2 11 5 6 7 3 1 3 1 3 11 3 8 8 4 6 6 0 2 6 6 3 3 1 5 2 6 7 3 4 2 9 2 3 2 6 5 3 3 8 0 2 3 2 6 7 4 4 7 3 5 8 7 5 5 3 2 1 10 6 10 6 5 3 6 11 2 6 6 8 11 7 2 0 4 4 2 3 7 6 5 5 4 12 11 1 8 4 8 12 6 8 6 5 4 5 7 8 7 14 9 8 5 1 1 6 6 11 12 3 2 12 13 14 14 -Pyrene 8 8 7 12 13 8 8 15 16 12 10 5 8 13 13 12 6 8 8 8 7 8 8 8 8 3 4 6 5 6 4 3 9 10 10 4 11 4 1 3 3 6 7 0 6 4 4 4 4 5 5 9 9 11 5 6 4 4 3 5 4 6 6 5 4 4 4 4 4 4 3 3 0 4 2 1 2 0 0 5 0 1 2 3 5 3 3 4 4 6 2 4 6 1 1 2 0 3 2 4 7 5 4 5 6 7 8 8 8 5 6 7 5 7 7 10 9 10 11 8 5 7 8 7 2 4 5 0 1 0 9 1 4 2 9 7 4 5 4 5 6 4 7 5 3 1 3 1 2 3 3 2 6 3 4 9 9 8 10 5 10 9 3 7 7 7 9 7 8 10 10 11 4 9 10 3 3 2 5 6 6 1 4 4 6 2 6 1 5 16 16 7 9 5 9 6 7 9 9 9 10 8 9 10 11 6 5 7 4 3 6 8 10 9 2 5 5 7 0 3 5 9 6 9 6 6 6 6 6 5 4 4 4 4 4 5 7 6 6 5 6 7 5 5 11 1 1 2 10 6 7 7 2 7 10 4 3 5 3 5 3 3 0 0 6 0 11 8 9 6 2 2 10 4 6 7 3 1 3 1 3 9 3 8 6 3 5 6 0 2 5 5 3 3 1 5 2 6 5 3 3 1 8 2 3 2 5 4 3 3 7 0 2 3 2 6 6 3 2 5 3 5 6 7 5 5 3 1 1 10 6 10 6 5 2 5 9 2 5 5 8 10 7 1 0 3 3 1 2 7 5 4 5 3 10 9 1 8 3 6 10 6 7 5 4 3 5 6 7 5 12 7 6 4 1 1 6 6 11 10 3 1 11 12 12 12 -para-Terphenyl 11 11 10 13 14 8 9 13 12 25 14 12 10 11 15 15 11 11 13 13 7 10 16 10 12 4 10 8 12 6 10 5 12 15 10 8 16 8 2 6 7 10 12 0 6 3 3 3 3 6 5 6 12 12 5 6 6 4 5 6 7 10 8 7 6 4 4 4 5 4 3 5 5 9 6 6 5 0 4 9 5 5 6 6 10 9 9 11 12 7 4 3 9 4 4 3 3 7 7 9 16 10 12 8 14 6 8 7 9 5 5 7 5 7 7 8 7 10 8 11 6 6 8 10 2 6 4 1 3 0 13 8 9 10 4 8 5 5 11 11 10 11 13 9 11 4 5 1 3 8 5 9 5 6 8 13 12 9 16 6 16 12 4 7 7 4 11 6 7 13 11 9 10 7 11 7 2 5 11 8 6 4 15 8 7 7 7 1 12 14 19 13 15 7 18 7 8 18 18 17 19 17 18 20 12 11 12 15 5 12 12 13 14 14 6 8 14 12 0 4 7 13 6 9 12 8 7 10 8 7 7 7 6 4 7 7 8 10 10 7 10 7 6 7 15 3 4 3 16 2 12 12 1 11 17 6 3 9 4 5 2 4 2 0 7 2 11 7 9 6 2 4 14 4 7 9 5 4 3 3 3 15 2 15 9 4 7 11 1 4 6 6 3 8 3 7 4 12 10 5 3 2 12 2 6 6 3 4 4 4 10 2 1 3 4 10 7 9 6 10 5 12 8 6 7 6 3 6 1 15 9 15 8 8 6 8 12 5 8 6 15 14 15 5 4 5 4 7 6 7 6 4 6 9 17 13 0 11 3 13 15 8 10 4 3 7 5 6 9 13 12 17 15 8 2 3 9 11 20 15 9 2 16 16 23 24 -Retene 7 6 7 9 11 6 8 10 10 14 43 15 15 4 9 9 5 4 7 7 3 4 11 6 14 7 9 22 11 17 12 4 19 17 14 15 32 12 5 4 8 15 21 0 8 9 8 8 9 9 8 11 15 13 6 10 9 6 9 5 10 11 11 8 9 5 5 9 10 9 5 9 8 10 7 7 6 4 7 14 7 5 10 6 12 5 9 9 16 12 6 8 10 7 6 6 5 11 11 13 21 14 14 16 20 7 5 4 5 4 5 10 4 6 5 5 3 12 7 14 6 4 2 17 5 7 6 4 4 4 16 24 9 26 6 6 16 12 24 19 16 25 18 10 24 12 19 4 15 20 5 19 11 17 18 23 14 13 15 9 17 18 7 6 9 8 15 9 9 23 16 8 4 15 12 14 1 8 17 11 10 3 28 10 6 18 11 0 8 20 30 21 27 10 19 8 7 19 20 15 19 16 19 22 11 8 26 19 4 15 13 17 27 17 8 6 20 26 2 7 21 18 8 13 12 13 12 12 8 10 10 10 9 6 11 9 15 13 16 9 12 10 7 12 22 6 5 9 23 8 16 15 5 11 29 7 10 11 8 9 4 5 6 3 9 7 16 10 11 7 2 6 16 6 11 14 6 6 8 5 8 25 4 23 16 8 5 13 1 4 7 9 3 9 2 10 6 22 20 12 13 10 18 2 8 7 5 6 8 9 15 3 1 1 12 12 5 18 12 11 7 14 16 9 10 7 5 6 5 19 19 22 9 6 4 18 22 5 8 11 18 20 24 2 1 12 11 2 6 10 4 3 20 19 26 26 2 17 12 13 24 15 16 9 9 12 13 5 14 24 28 30 28 7 2 3 16 16 26 24 16 4 21 17 35 36 -Benzo[b]naphtho[2,1-d]thiophene 8 6 5 5 6 5 4 5 5 12 15 23 12 6 9 9 5 6 6 6 5 6 7 7 9 5 4 12 7 8 8 6 8 13 12 9 17 8 5 7 8 13 11 0 3 2 1 1 2 10 7 8 9 11 6 11 10 8 10 8 9 10 11 10 10 6 6 9 10 9 6 8 2 5 3 5 5 2 2 6 7 3 4 3 10 4 6 6 8 9 2 2 7 2 3 6 1 6 6 6 12 6 7 8 8 11 10 10 9 9 10 10 9 9 9 8 7 6 7 11 9 6 5 7 1 10 8 3 4 3 15 12 5 13 8 8 11 8 13 11 10 16 13 6 13 7 9 2 9 11 4 6 6 7 10 15 9 10 12 8 12 12 2 11 12 7 13 11 12 11 14 9 4 9 10 8 2 1 10 5 5 2 14 6 2 10 9 0 7 12 16 15 16 2 12 6 5 7 12 7 8 5 7 14 9 6 14 10 1 13 10 14 16 10 5 8 12 13 1 4 8 13 7 7 11 14 12 11 10 10 10 9 9 7 9 9 11 12 10 9 11 8 6 8 15 2 3 5 14 6 8 8 4 10 15 5 8 6 5 2 5 3 0 2 7 3 12 9 6 5 1 4 7 7 4 6 5 1 3 6 7 14 5 15 8 7 3 10 1 5 9 6 2 6 6 5 3 14 5 9 10 5 9 2 5 5 8 1 8 5 7 4 0 0 10 10 4 7 5 6 1 5 7 5 12 6 3 2 3 14 5 14 5 5 3 6 11 6 10 6 11 15 11 1 1 3 7 1 1 6 3 5 11 6 17 14 2 7 5 11 15 7 11 4 5 7 3 4 7 11 13 14 11 5 2 4 5 10 15 15 8 4 13 15 19 18 -2,3-Benzofluorene 9 9 9 10 11 7 7 9 8 10 15 12 21 9 11 12 9 10 11 11 8 8 10 9 11 4 8 5 5 7 5 7 11 19 6 6 12 3 1 3 6 10 13 1 3 3 3 3 3 9 8 8 4 6 3 6 5 4 5 5 9 6 5 4 5 4 4 5 5 5 4 6 4 6 3 2 4 3 0 4 2 2 4 3 7 4 3 3 5 7 1 2 6 2 2 4 3 4 3 4 7 6 7 4 10 7 9 8 7 5 5 5 5 6 6 9 7 7 7 8 6 9 7 11 2 2 2 6 6 5 10 8 8 7 6 2 4 2 8 8 11 10 9 8 7 3 3 1 5 7 4 5 5 5 8 8 4 5 5 3 7 9 4 7 9 5 10 5 6 10 8 10 4 5 5 6 1 0 9 6 6 2 9 7 3 5 4 0 7 12 11 21 6 7 12 9 10 11 10 10 10 9 10 15 9 7 8 10 5 9 9 7 11 7 5 8 8 11 0 1 9 9 10 5 8 8 8 7 5 9 9 10 5 4 11 7 6 5 6 7 6 5 3 6 9 0 1 2 10 2 6 6 0 8 13 7 5 10 1 2 1 2 1 0 3 2 10 5 7 2 1 2 8 3 5 5 2 2 4 2 2 8 1 10 3 2 1 4 0 1 6 5 3 5 4 5 3 7 6 3 2 2 5 2 5 4 5 3 5 3 5 0 0 0 5 5 4 2 5 8 6 6 7 4 6 5 4 4 1 6 2 6 6 4 2 9 12 5 8 9 7 10 4 0 2 5 5 3 0 1 2 3 3 10 9 15 2 7 3 10 10 1 8 1 1 1 5 2 3 7 10 10 7 7 1 1 3 7 10 12 8 3 12 12 16 16 -Benzo[ghi]fluoranthene 8 13 7 9 9 8 7 14 13 11 4 6 9 18 14 16 12 13 14 14 7 8 10 11 6 4 6 4 4 5 4 5 9 9 8 5 12 4 3 5 5 9 8 3 5 5 5 5 5 6 5 5 5 4 6 7 7 5 6 7 5 10 8 9 8 4 6 7 6 7 5 4 0 3 4 0 3 1 0 4 1 3 3 3 4 4 5 6 7 7 2 1 8 1 0 3 2 5 2 9 6 8 9 7 5 9 10 9 7 6 6 6 5 8 7 8 7 8 9 10 4 7 8 5 4 3 4 0 1 0 8 2 4 3 8 1 5 6 4 4 6 5 6 6 4 2 2 1 2 5 3 3 5 3 5 9 6 6 9 3 10 10 3 9 10 6 7 7 8 9 9 8 8 2 5 4 3 3 8 10 9 2 5 8 8 4 3 3 5 9 11 8 7 5 9 7 8 9 9 7 9 9 8 15 12 6 4 8 2 8 10 8 11 8 1 6 8 4 0 2 3 2 6 8 7 10 7 10 9 8 5 5 7 5 6 8 5 7 7 8 7 6 2 6 11 1 3 5 10 3 8 8 2 7 9 4 2 6 1 2 2 3 1 1 7 1 10 8 9 5 3 3 6 4 6 7 3 1 3 0 4 10 2 10 3 2 3 6 0 3 7 6 2 7 2 6 4 8 4 6 0 1 8 2 4 2 7 4 4 4 7 0 1 1 3 4 6 5 7 3 2 6 7 3 4 5 2 3 1 10 5 12 2 1 3 7 13 3 8 7 9 8 10 4 2 3 4 8 9 4 2 2 4 5 10 10 1 4 4 6 11 3 1 4 4 3 1 6 7 6 10 6 8 5 1 1 5 9 13 15 5 2 12 12 13 10 -Triphenylene 9 12 8 12 13 9 9 14 13 15 9 9 11 14 21 17 12 13 14 14 8 10 12 13 8 7 5 4 6 8 4 5 12 14 11 6 12 5 2 4 6 9 10 1 6 6 6 6 6 6 6 8 10 11 7 7 6 4 5 6 6 11 8 8 6 4 4 5 5 5 3 4 1 5 2 0 5 0 0 5 2 2 2 3 7 6 5 8 5 9 2 2 7 1 0 2 1 4 2 4 11 8 10 6 8 8 9 8 7 5 5 5 5 7 9 9 9 9 10 10 6 8 8 9 4 4 5 1 3 1 11 3 7 3 8 6 2 4 8 7 7 6 10 7 7 1 2 1 2 5 4 4 5 4 7 9 9 9 13 4 12 11 4 6 8 5 10 7 8 10 8 10 6 8 11 2 3 3 5 6 5 0 8 8 8 5 7 3 7 14 17 12 11 8 13 9 10 13 12 12 14 12 13 16 13 8 7 11 4 8 8 8 12 11 5 6 10 7 0 2 5 8 6 8 12 11 8 11 9 9 6 6 5 4 7 7 5 7 6 7 11 7 5 7 14 2 4 5 10 2 9 9 3 9 13 5 3 8 2 4 2 3 1 0 8 2 13 6 9 6 4 2 11 3 8 9 4 2 3 2 5 11 2 10 6 2 5 9 2 3 5 7 3 6 2 5 4 6 5 3 0 1 9 3 4 3 5 4 2 5 8 0 1 1 2 5 5 6 5 4 1 6 8 5 5 7 2 3 1 10 4 12 4 3 3 5 13 2 7 7 11 9 10 3 1 3 4 6 8 5 4 4 6 6 12 11 1 6 2 7 13 5 4 5 2 6 3 7 10 7 12 8 8 6 1 1 6 9 14 11 2 2 14 13 18 17 -Benzanthracene/Benzophenanthrene 11 16 9 12 12 7 9 13 12 15 9 9 12 16 17 25 14 16 19 19 8 12 15 14 7 6 6 4 4 8 4 5 11 13 11 5 14 4 2 4 6 9 11 2 6 4 4 4 4 6 6 5 9 9 5 7 6 4 6 7 7 11 8 8 7 3 4 4 6 4 4 5 1 4 1 0 5 0 0 7 1 3 4 6 8 6 8 10 10 11 3 3 8 1 0 2 1 4 3 8 9 9 9 7 9 7 9 8 8 5 5 7 5 7 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51 43 21 9 8 88 8 7 21 8 9 8 10 22 17 15 15 11 12 11 5 9 3 13 16 4 11 18 17 12 24 4 3 4 4 4 44 40 36 63 48 50 44 48 52 55 19 0 14 15 7 3 8 12 8 10 3 10 12 8 5 10 0 11 8 24 13 7 6 14 6 5 8 11 6 11 6 7 8 16 7 19 19 7 10 33 14 22 12 11 12 31 12 3 10 12 6 186 10 11 17 16 19 17 38 37 39 25 17 49 31 52 52 45 28 11 16 10 17 17 0 6 5 16 9 10 10 6 12 20 8 16 13 7 7 8 6 3 3 6 7 37 17 16 7 6 5 3 14 4 11 6 7 12 9 7 18 10 17 4 6 7 12 0 6 11 14 4 7 6 6 3 17 4 10 6 11 11 5 5 6 11 12 5 7 7 2 0 2 11 13 5 6 23 11 16 15 15 7 22 6 9 13 8 8 4 14 16 13 5 8 47 7 7 9 13 27 8 1 8 11 12 10 11 5 12 13 8 19 18 16 8 6 6 16 19 6 5 10 6 7 7 14 21 14 13 16 17 4 4 5 18 6 13 13 6 8 15 9 27 24 -2-Chlorobiphenyl 4 7 6 15 18 17 16 10 9 9 13 7 5 8 8 7 5 7 7 7 5 5 13 7 11 12 16 12 15 17 10 15 18 10 24 11 27 10 3 18 13 22 12 1 14 13 12 12 13 8 8 17 14 13 15 22 16 13 15 13 14 19 19 18 17 15 12 14 16 14 10 11 11 12 14 12 9 3 7 20 12 9 15 16 14 9 17 19 21 18 12 6 14 8 8 9 8 16 16 18 25 12 12 16 17 17 21 21 17 18 15 16 17 17 18 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42 26 3 25 23 24 23 25 24 19 32 12 12 21 39 36 35 31 25 27 44 42 35 36 34 34 32 32 33 24 27 15 17 15 15 6 7 3 12 15 16 13 13 10 8 11 14 19 18 7 4 14 8 11 16 13 18 16 17 24 16 18 14 20 26 25 23 23 25 23 22 19 22 23 22 14 23 18 26 19 15 12 20 11 15 13 10 11 9 37 6 4 15 9 15 5 6 13 16 13 10 9 6 6 4 10 2 7 11 5 9 9 6 9 14 11 7 11 4 11 44 23 30 38 27 38 28 33 38 39 29 13 19 16 4 4 8 15 10 12 3 10 8 6 9 8 2 9 15 30 13 19 10 16 5 4 12 17 11 14 11 14 9 29 5 14 22 5 13 22 25 24 14 15 14 27 13 3 12 10 14 16 23 36 50 50 46 45 29 28 29 36 37 28 37 35 33 35 35 11 12 11 14 18 0 5 12 24 12 12 11 11 13 22 3 12 10 11 6 8 5 4 3 8 6 35 14 19 11 7 8 15 9 6 15 4 7 8 4 8 29 8 22 6 4 11 16 1 6 23 15 3 6 2 3 3 21 20 12 8 5 13 4 4 8 21 12 7 16 9 6 1 3 8 12 11 11 13 16 8 18 19 9 16 10 14 20 8 15 13 19 8 7 7 16 27 4 10 11 19 34 17 4 8 9 12 10 9 16 6 5 15 23 15 28 4 14 9 22 31 11 17 21 16 8 15 12 15 22 30 19 22 6 3 2 28 15 24 18 6 1 18 14 26 21 -2,2',3,5'-Tetrachlorobiphenyl 8 7 6 9 9 13 9 7 6 10 12 11 7 10 11 11 9 8 9 9 5 6 20 6 9 17 8 20 10 22 8 30 29 10 43 9 25 10 2 30 50 48 41 12 43 38 40 38 38 33 29 42 11 18 32 39 61 50 52 51 53 67 57 51 68 50 52 55 58 57 46 50 28 27 16 21 9 10 2 13 21 22 11 13 15 13 12 15 22 25 10 6 17 13 15 28 17 17 18 26 30 19 24 22 22 36 34 28 23 28 27 30 22 28 31 25 17 34 23 34 20 19 17 26 15 25 23 15 11 12 54 9 6 18 8 21 7 10 18 26 15 14 13 8 14 2 8 3 5 10 5 11 11 12 13 20 9 7 10 3 8 61 27 49 57 46 61 49 51 60 62 38 15 27 21 5 3 13 10 6 8 0 12 10 8 16 13 2 9 21 37 19 26 12 16 7 5 13 18 11 11 13 12 14 41 5 22 28 8 22 32 24 27 19 22 16 34 16 3 14 15 19 19 21 31 53 46 81 61 54 54 53 69 51 42 64 51 53 57 61 14 15 13 18 26 2 9 15 27 12 12 12 20 21 32 7 21 13 10 6 16 5 4 4 14 6 48 26 23 8 6 8 13 13 5 15 3 8 11 7 12 35 16 23 11 10 15 16 2 6 30 22 4 11 3 4 3 21 15 14 15 8 12 3 5 10 28 12 10 11 9 4 1 3 8 16 14 11 17 21 12 19 17 10 24 13 18 22 18 17 14 18 11 10 7 18 41 5 14 17 21 46 20 2 8 18 22 11 13 18 10 10 16 25 20 37 8 15 8 28 43 16 24 27 19 9 14 18 27 29 36 18 26 9 3 2 32 12 24 21 9 5 22 15 28 24 -2,3',4,4'-Tetrachlorobiphenyl 6 7 4 9 9 13 9 7 6 8 8 10 5 9 9 9 8 7 8 8 4 5 14 5 10 15 6 16 6 20 5 24 23 7 36 7 16 7 1 25 38 44 30 6 35 32 33 33 33 26 25 38 11 16 24 38 51 46 41 40 40 58 50 48 55 47 45 43 45 44 37 38 25 25 12 17 7 9 2 10 19 22 11 11 9 7 11 12 21 20 7 5 16 10 14 22 15 17 16 25 25 17 19 17 18 28 27 23 19 23 20 23 17 22 27 23 15 27 19 29 20 17 14 19 13 19 18 13 9 9 43 3 4 16 8 17 7 8 14 19 11 10 8 5 7 2 7 2 5 9 5 7 10 8 8 13 8 3 5 2 5 49 21 40 47 40 46 35 37 47 47 33 11 23 17 3 4 11 7 4 5 0 10 8 8 11 10 3 6 18 32 12 20 10 14 6 4 11 14 9 9 10 10 11 39 4 16 22 6 13 25 20 21 16 16 14 26 10 1 12 12 15 17 21 32 48 45 61 63 43 42 41 56 49 33 51 41 45 45 48 12 11 8 14 21 1 5 9 20 10 11 10 19 17 24 3 14 11 9 6 15 4 3 3 9 4 39 23 20 7 5 6 12 12 3 11 3 7 9 5 10 30 15 23 10 7 15 14 1 4 22 20 4 6 2 4 3 17 16 12 12 6 11 3 4 7 22 12 9 6 7 4 1 2 6 15 12 9 14 15 10 16 16 9 19 9 16 20 16 15 10 16 7 7 6 14 33 5 12 12 22 41 18 2 5 17 18 10 12 16 9 8 16 20 10 32 5 13 6 23 39 13 20 19 15 7 13 18 19 24 28 16 23 6 3 2 23 10 19 13 6 1 14 9 24 18 -2,2',3,4',5,5',6-Heptachlorobiphenyl 6 9 7 5 7 8 5 5 5 7 10 10 9 8 9 9 10 9 11 11 2 4 17 7 8 14 9 16 7 17 15 38 28 9 41 8 25 11 4 29 85 30 86 29 32 29 31 28 29 41 40 34 6 9 27 25 65 50 76 73 104 46 42 40 70 49 51 79 83 81 56 98 13 14 13 21 7 3 2 9 23 24 8 10 16 11 10 11 23 41 8 8 19 9 12 15 10 16 20 28 29 12 19 14 17 57 58 59 37 29 29 36 27 27 34 53 33 43 29 58 35 21 24 45 24 43 35 16 14 8 68 13 7 17 10 21 5 9 14 18 12 16 13 12 14 4 6 3 6 9 6 8 6 7 11 15 4 6 7 2 7 64 32 56 70 65 83 52 57 67 84 25 9 13 12 4 3 9 7 8 8 1 8 7 13 14 7 3 7 13 33 19 25 10 19 8 6 10 17 7 11 9 8 18 33 5 16 22 7 14 45 26 25 20 14 14 31 13 4 11 13 16 38 16 23 32 29 54 43 128 114 114 69 58 112 90 88 77 76 88 12 7 9 20 26 5 11 11 21 16 6 5 13 18 29 10 12 15 4 9 10 3 3 5 17 5 49 23 23 6 3 5 11 9 9 13 6 3 7 3 8 27 11 22 10 7 12 15 5 5 26 19 6 10 6 5 5 17 18 11 12 6 15 3 7 8 28 18 10 6 11 3 3 5 8 15 12 13 13 18 12 12 15 10 11 11 19 13 10 14 11 18 9 8 4 21 51 6 13 17 18 48 16 1 12 15 20 10 12 16 12 13 11 26 22 29 12 13 4 27 30 14 13 15 12 15 8 17 23 27 32 14 26 8 4 4 28 8 13 18 10 4 18 14 21 15 -2,2',3,4,4',5',6-Heptachlorobiphenyl 7 8 8 6 8 7 5 4 4 7 10 10 9 5 6 7 9 8 10 10 3 5 19 6 7 15 9 16 8 19 14 40 29 9 40 8 26 11 4 29 95 29 87 32 31 27 29 27 27 40 41 33 5 8 27 23 67 51 84 77 112 45 42 39 74 51 53 81 86 84 59 105 14 14 14 26 8 4 3 10 26 24 9 14 18 12 10 14 27 41 8 8 15 9 11 16 10 17 21 28 30 14 18 17 19 55 57 64 37 30 32 39 30 26 32 54 32 45 26 54 35 21 21 46 23 43 34 16 15 10 66 13 7 18 8 21 5 8 16 20 12 16 13 12 15 3 6 3 6 9 7 10 5 9 11 17 4 6 7 2 6 65 32 59 71 68 83 51 56 68 87 25 10 15 11 6 2 10 9 9 9 0 10 9 10 14 9 1 5 12 32 19 22 10 17 8 7 9 16 8 10 9 8 16 29 6 18 24 5 16 45 28 25 21 14 13 33 14 5 11 14 17 37 15 22 30 28 54 42 114 130 126 75 60 115 95 88 81 81 93 11 9 9 19 25 4 8 11 21 18 6 5 12 17 31 9 13 16 5 8 10 5 3 4 15 6 44 25 20 5 2 5 10 10 6 14 6 4 6 4 7 29 11 18 10 8 13 13 6 5 27 17 5 11 5 5 5 16 16 10 13 7 10 3 8 8 28 15 9 5 10 4 1 3 9 16 10 10 13 17 14 12 12 11 13 13 21 12 11 13 11 15 12 11 3 18 50 6 15 19 17 49 16 0 14 13 17 8 10 19 10 12 11 27 25 26 11 14 3 26 29 15 12 13 11 13 7 15 21 28 34 12 25 9 5 4 29 6 15 22 11 5 22 18 21 17 -2,2',3,3',4,4',5-Heptachlorobiphenyl 7 8 8 6 8 7 5 4 4 7 10 9 10 5 6 7 9 8 10 10 3 5 20 6 7 17 10 17 9 19 14 42 28 10 45 9 26 11 4 30 96 30 90 33 31 27 29 26 27 42 41 33 5 8 32 24 66 50 82 80 111 43 41 39 72 50 52 83 84 86 59 108 13 14 13 25 8 4 2 10 28 24 9 13 17 13 11 15 29 43 9 7 16 9 12 16 11 16 21 29 31 14 18 17 20 56 62 64 39 32 33 41 31 28 33 57 36 50 26 58 36 20 22 49 23 43 37 18 15 10 71 13 8 19 8 20 5 8 16 20 13 17 14 13 15 4 7 3 6 9 7 10 6 9 11 17 4 6 8 2 7 68 34 66 77 74 89 52 60 72 91 25 11 13 11 7 2 9 10 10 10 1 10 9 10 14 9 1 7 12 34 20 21 10 17 8 7 9 17 8 10 9 8 16 30 6 18 23 6 16 46 30 25 21 15 14 36 15 5 12 14 17 39 15 23 31 29 53 41 114 126 135 76 62 118 97 92 83 85 93 12 8 9 19 26 4 10 11 22 16 6 5 13 18 33 10 12 17 4 8 10 5 3 4 14 6 48 27 20 5 2 5 10 10 6 15 5 4 6 4 6 30 11 19 10 8 13 13 6 5 27 19 6 12 5 5 5 15 16 9 12 7 11 3 7 8 30 16 10 5 10 4 1 4 10 15 10 11 13 17 16 12 12 11 13 13 18 14 11 12 11 15 12 9 4 19 54 6 15 20 16 48 15 0 15 15 19 8 10 20 10 12 10 26 26 25 11 14 4 29 29 16 11 14 12 13 8 16 23 28 34 11 26 9 5 4 28 7 15 21 10 5 21 16 22 18 -2,2',3,4,5'-Pentachlorobiphenyl 6 4 6 5 6 11 5 4 4 6 9 9 5 7 5 5 5 4 5 5 2 5 14 4 8 13 6 20 10 21 12 28 29 7 36 10 24 10 4 26 61 37 55 19 38 36 35 34 35 35 34 42 7 11 34 31 72 55 69 70 69 59 51 46 78 54 58 70 68 70 52 66 21 17 15 23 13 12 5 11 31 29 11 10 18 12 8 12 19 28 8 7 18 9 12 27 17 18 19 26 29 22 23 20 22 39 41 36 23 27 24 31 23 26 33 27 19 37 23 39 25 17 15 26 17 26 25 17 14 12 51 9 6 19 8 19 9 12 19 22 16 15 13 9 16 3 7 4 6 9 6 11 9 11 12 20 9 7 10 3 7 58 25 52 64 56 62 46 49 62 60 36 12 19 14 5 4 11 10 8 8 0 11 10 8 13 9 2 4 13 31 15 20 10 15 6 4 9 14 7 8 7 7 11 37 5 20 24 5 18 37 21 26 19 17 14 29 12 5 12 15 16 25 17 25 39 36 69 56 69 75 76 87 65 58 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1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone -Perylene_2H12 33 10 9 8 8 5 7 8 8 11 7 8 9 8 9 11 9 10 12 13 10 10 18 9 9 8 7 8 7 13 4 9 5 11 10 8 15 11 2 6 7 6 6 0 4 5 5 5 5 8 7 4 3 4 8 4 5 5 6 9 7 7 6 7 6 4 5 5 5 5 4 4 5 8 8 3 5 0 0 9 5 5 4 4 6 6 7 9 11 5 3 1 5 3 3 6 3 6 6 10 12 3 7 12 9 7 9 9 10 6 7 8 6 6 6 10 8 9 7 17 6 7 9 6 2 4 1 2 1 3 6 10 4 8 4 5 7 7 6 9 7 8 10 5 8 2 6 2 3 5 3 6 2 4 6 11 6 5 6 5 7 12 3 6 6 6 7 5 6 8 8 7 6 0 4 4 2 2 7 9 9 3 11 7 3 8 7 0 6 8 14 10 8 3 14 7 7 13 13 11 12 12 11 16 9 8 9 10 4 10 13 7 13 8 6 8 6 9 1 2 11 10 8 4 5 8 5 8 6 6 7 7 6 4 6 7 9 10 9 7 9 5 3 5 11 1 2 2 7 1 8 8 1 4 21 5 4 6 3 3 2 5 1 2 7 0 10 4 5 2 1 1 10 3 4 5 2 0 1 1 6 14 2 13 6 7 1 5 0 2 5 5 5 9 7 9 5 10 8 5 8 2 6 2 6 6 7 5 7 4 5 4 0 0 8 11 4 5 4 6 6 7 8 6 6 9 3 1 3 10 4 10 5 5 0 4 14 6 6 8 10 7 8 0 1 1 0 5 4 2 3 2 7 7 17 9 1 6 1 5 14 5 3 5 2 6 1 3 10 8 11 10 11 6 2 2 14 10 17 13 3 0 11 11 18 14 -Perylene 10 19 8 9 10 6 7 10 8 11 6 6 9 13 12 16 13 16 19 19 11 14 13 15 7 5 6 5 2 6 4 4 11 10 7 5 9 4 5 3 6 7 6 0 4 2 3 3 3 5 4 10 4 4 5 6 4 4 5 6 8 7 6 5 6 3 4 5 6 5 5 7 2 4 3 2 1 1 0 5 3 2 4 2 2 1 6 6 5 9 0 1 6 0 0 3 2 2 1 5 5 3 3 4 4 6 8 7 7 5 5 6 5 8 6 8 6 6 7 8 3 6 8 6 2 3 3 0 0 0 6 1 5 3 7 2 2 3 5 4 7 5 7 6 5 1 1 2 2 5 3 3 3 4 6 7 5 5 4 3 6 11 2 7 6 3 8 4 7 7 7 10 2 3 5 4 3 3 4 6 5 5 4 7 6 8 4 2 8 6 9 8 8 4 11 8 9 10 12 9 10 9 10 16 11 6 6 12 1 8 10 8 7 8 1 5 12 4 1 1 4 6 6 7 9 8 6 7 7 9 8 8 4 3 11 7 6 4 5 7 8 5 2 5 7 2 4 5 9 4 5 5 3 8 10 5 2 7 2 2 0 2 0 0 8 1 9 5 8 4 3 3 4 3 4 6 3 1 2 0 0 12 0 9 3 1 2 5 3 1 4 7 4 3 3 5 2 8 5 1 2 0 9 4 4 3 6 4 4 3 7 0 1 2 3 4 4 7 6 2 2 5 7 3 4 4 3 4 0 7 3 9 2 1 2 2 6 2 6 5 7 9 8 3 1 3 4 6 7 5 3 2 5 5 8 8 2 4 4 5 9 4 6 4 0 8 2 3 4 9 13 6 13 4 2 1 7 6 9 12 4 1 11 11 10 8 -Phenanthrene_2H10 9 8 17 9 9 6 7 8 7 10 7 5 9 7 8 9 8 9 9 9 6 8 12 8 8 2 7 6 3 10 7 9 12 10 7 7 14 6 2 5 7 6 12 0 6 5 5 4 4 6 5 4 3 3 5 5 6 5 5 3 8 6 5 5 6 4 5 4 5 4 3 5 5 4 4 6 2 2 1 5 7 7 6 4 9 7 4 3 6 6 1 2 3 4 5 6 4 5 5 5 10 5 3 6 1 5 7 7 7 4 5 6 5 4 4 7 5 7 8 7 7 6 7 8 3 2 1 2 2 2 7 10 7 8 4 4 7 5 9 7 11 10 13 7 9 4 6 2 6 6 6 7 4 9 8 11 7 6 8 3 8 9 4 6 5 3 8 5 6 10 9 7 1 1 3 2 0 4 8 7 7 3 7 5 0 4 3 0 5 8 11 9 10 8 10 5 6 9 10 9 9 10 9 10 6 7 8 8 5 13 8 6 12 8 6 9 9 13 3 0 11 6 6 6 6 7 6 6 4 7 8 8 6 4 8 7 5 4 4 7 10 4 4 4 11 1 2 2 12 3 5 5 0 9 13 6 4 9 1 5 4 4 0 1 5 2 8 9 10 2 3 4 7 3 6 5 2 2 6 0 4 8 4 10 5 4 1 5 0 3 6 7 2 4 4 4 4 12 6 8 8 2 6 2 7 7 4 5 4 1 3 2 1 0 5 8 4 5 7 1 5 7 12 4 8 5 3 1 3 5 3 9 4 2 3 5 11 2 9 9 8 6 7 1 1 0 0 3 1 0 0 0 1 7 10 7 1 5 3 6 9 2 4 1 1 2 0 2 7 6 7 7 7 7 1 1 4 10 13 11 4 1 12 7 17 13 -Phenanthrene 8 9 9 19 18 12 11 13 12 13 9 5 10 9 12 12 8 10 10 11 8 8 13 9 13 9 11 7 9 9 9 7 12 11 14 7 14 4 2 7 7 11 10 0 9 7 7 7 7 6 7 13 14 12 8 11 6 5 5 6 7 9 10 8 6 6 5 5 6 5 5 4 4 7 4 5 2 0 6 13 5 4 11 10 7 7 10 10 13 7 10 4 7 4 4 3 2 12 12 9 15 9 8 11 9 8 9 9 8 7 6 6 8 8 8 9 8 11 13 9 3 8 8 7 6 1 2 0 0 0 11 6 8 4 9 9 3 3 9 10 8 6 12 9 8 3 8 2 2 3 6 4 6 5 10 12 10 9 8 6 11 12 10 8 11 8 12 5 7 13 13 13 8 14 12 4 1 3 11 8 8 3 8 4 3 2 7 0 7 16 16 8 12 9 17 10 10 14 11 12 12 12 14 9 15 7 5 10 10 6 9 10 14 9 2 10 12 14 1 3 8 8 7 15 13 11 11 9 9 5 6 6 5 5 7 8 8 9 6 7 7 9 9 5 10 2 1 1 12 7 9 9 4 3 14 6 5 8 6 6 2 3 1 2 6 2 14 8 10 4 1 3 13 6 6 9 3 2 4 5 2 14 2 13 6 6 3 7 1 2 6 8 3 5 3 5 3 8 13 3 6 6 8 2 4 4 5 4 7 2 9 0 1 1 3 7 8 5 8 6 4 9 9 8 5 6 6 7 3 8 8 10 7 6 3 6 15 2 9 10 14 11 9 4 4 3 4 4 4 6 3 4 7 11 12 15 0 12 5 13 16 8 7 6 3 5 7 7 13 14 12 13 14 7 1 1 10 5 15 8 7 1 13 12 16 13 -Anthracene 8 10 9 18 21 12 12 14 13 14 11 6 11 9 13 12 10 11 12 13 8 8 14 10 14 9 13 9 11 11 11 9 13 12 15 9 17 6 3 7 9 11 11 0 11 8 7 7 8 7 8 13 15 12 7 11 6 5 7 8 9 9 10 8 6 6 5 7 7 7 5 6 5 9 5 8 3 1 7 14 6 6 14 12 9 7 12 13 15 7 11 5 9 5 5 5 2 13 13 10 18 11 9 12 10 8 9 9 8 6 6 6 7 8 7 9 8 11 13 11 3 7 7 8 6 3 5 0 0 0 13 7 10 5 9 10 5 6 11 11 10 8 14 11 10 4 9 3 3 5 7 6 8 7 12 14 11 10 9 6 12 13 9 7 11 8 13 5 8 14 15 13 9 15 12 5 2 3 12 9 9 3 10 5 4 5 9 0 6 17 18 9 14 9 17 11 12 15 12 14 14 13 15 11 16 8 7 11 10 6 9 11 13 9 3 9 15 16 1 3 9 11 9 18 14 11 10 9 9 7 8 8 6 5 10 10 8 9 7 9 8 11 10 6 10 4 1 1 14 8 11 11 5 3 15 7 7 9 7 6 2 4 2 2 7 3 15 9 11 4 1 4 15 8 6 12 3 3 6 5 3 15 2 14 6 8 5 7 2 3 6 8 4 7 4 6 4 10 14 4 8 8 8 2 5 5 4 5 8 2 10 1 1 1 4 8 9 6 10 7 5 10 9 9 7 7 7 8 4 10 9 11 9 8 3 6 16 3 10 10 15 12 9 4 4 4 5 6 6 8 5 5 8 14 14 16 1 12 5 14 17 11 8 8 4 7 8 7 15 16 14 16 16 8 3 2 11 6 16 9 8 2 15 13 18 15 -Acenaphthylene 5 6 6 12 12 19 14 10 8 8 6 5 7 8 9 7 5 6 6 6 5 5 12 6 8 7 9 11 11 12 8 10 10 9 15 9 15 7 3 10 9 15 5 0 9 10 9 8 10 4 5 10 12 9 10 15 11 10 9 10 8 13 13 13 11 11 10 9 8 9 7 7 10 10 9 10 5 3 5 12 7 8 12 11 7 6 9 12 14 9 9 4 11 5 7 8 5 12 12 11 17 11 10 9 9 10 11 10 9 11 9 8 10 9 10 7 10 13 13 13 5 8 7 7 6 5 6 1 5 1 15 7 10 6 12 11 7 9 11 13 10 10 15 7 10 4 8 4 6 8 6 6 8 7 11 10 7 6 7 6 10 15 9 6 12 10 14 9 11 11 14 12 5 11 10 6 3 5 8 7 7 4 8 8 5 7 8 1 6 15 17 6 15 8 16 11 9 12 13 11 13 12 12 7 14 6 10 13 5 6 10 7 8 11 4 8 12 8 3 3 7 7 8 17 17 15 14 13 13 8 7 7 11 10 6 10 12 12 11 9 6 9 6 7 7 1 2 2 12 7 6 5 5 3 14 7 10 8 6 4 6 7 1 3 6 5 14 9 12 3 4 3 13 6 5 10 3 7 10 9 3 12 6 10 4 6 6 5 1 6 9 8 3 8 6 7 5 14 10 5 6 5 9 3 7 4 5 4 6 3 7 1 2 3 5 8 13 6 11 6 8 7 9 7 10 6 6 7 6 8 6 9 7 6 5 8 13 4 8 7 11 14 8 4 4 3 4 7 7 6 6 5 11 10 9 11 1 7 4 8 14 11 8 8 5 7 6 6 12 13 13 12 13 8 4 3 16 7 11 9 6 2 9 9 13 12 -Acenaphthene 7 7 7 11 12 14 18 9 8 9 8 4 7 7 9 9 5 7 7 7 7 7 12 7 9 8 12 5 7 11 6 5 10 9 13 7 14 4 2 7 5 12 8 0 6 5 5 5 5 4 5 8 8 8 6 12 6 5 6 8 6 9 9 8 6 6 5 6 6 6 6 5 5 7 6 6 4 2 6 13 8 6 11 10 8 7 11 12 11 5 8 2 8 7 7 3 5 10 12 9 16 8 7 8 10 6 8 7 7 7 5 4 7 6 6 8 7 10 12 13 2 6 7 10 3 2 2 0 1 0 10 8 7 6 9 7 3 4 5 10 7 5 12 6 6 4 6 1 3 3 6 3 3 4 9 6 7 7 7 4 8 10 9 5 9 8 9 6 8 9 9 10 6 9 8 5 2 2 8 7 6 4 8 6 7 3 5 0 6 12 13 7 10 9 12 9 8 12 12 11 13 11 14 9 11 7 6 11 2 4 7 9 9 9 3 4 10 5 1 2 4 5 6 16 15 12 12 9 9 5 5 5 5 5 4 7 8 10 8 6 5 6 4 3 9 2 1 3 9 3 10 8 4 2 15 5 7 7 5 4 1 2 2 3 4 1 10 5 8 6 1 5 14 2 5 9 2 2 6 5 1 13 1 9 2 1 6 7 1 3 7 6 3 3 1 5 2 6 13 5 3 2 7 2 4 2 4 5 6 1 7 0 2 3 2 4 9 8 6 4 5 8 6 3 6 2 4 6 2 7 6 9 3 2 3 9 12 2 5 6 8 11 8 4 5 1 2 5 6 5 4 5 6 11 5 10 1 9 4 7 11 9 7 5 3 7 5 6 9 14 12 11 14 7 3 2 10 8 8 10 7 0 10 7 10 10 -Fluoranthene 8 10 8 13 14 10 9 17 15 13 10 5 9 14 14 13 7 10 10 10 7 8 9 9 8 5 5 6 5 6 4 3 11 11 11 4 12 4 1 3 4 7 8 0 7 5 5 5 5 5 6 11 11 13 5 7 5 4 3 5 4 7 7 6 5 5 4 4 5 4 3 3 0 4 2 1 2 0 1 6 0 1 2 4 5 4 4 4 5 8 3 5 7 1 1 2 0 4 3 5 8 6 5 5 6 7 8 8 8 5 5 6 5 7 7 9 9 11 12 8 5 7 8 7 2 4 5 0 1 0 10 1 5 2 11 8 4 6 5 6 6 5 8 5 4 1 4 1 2 3 3 2 7 4 6 11 10 9 11 5 11 10 4 7 8 7 11 8 9 11 11 13 4 11 12 4 3 3 6 6 6 1 5 4 6 2 6 1 5 17 17 7 10 5 11 7 8 10 9 10 10 9 10 10 12 6 5 8 4 5 7 9 10 11 2 5 6 8 0 3 6 11 6 10 7 7 7 7 7 5 4 4 4 4 5 5 6 6 5 5 7 8 5 5 11 1 1 3 11 6 9 9 2 8 11 4 3 6 3 5 3 3 0 1 7 1 12 9 10 6 2 2 11 5 6 7 3 1 3 1 3 11 3 8 8 4 6 6 0 2 6 6 3 3 1 5 2 6 7 3 4 2 9 2 3 2 6 5 3 3 8 0 2 3 2 6 7 4 4 7 3 5 8 7 5 5 3 2 1 10 6 10 6 5 3 6 11 2 6 6 8 11 7 2 0 4 4 2 3 7 6 5 5 4 12 11 1 8 4 8 12 6 8 6 5 4 5 7 8 7 14 9 8 5 1 1 6 6 11 12 3 2 12 13 14 14 -Pyrene 8 8 7 12 13 8 8 15 16 12 10 5 8 13 13 12 6 8 8 8 7 8 8 8 8 3 4 6 5 6 4 3 9 10 10 4 11 4 1 3 3 6 7 0 6 4 4 4 4 5 5 9 9 11 5 6 4 4 3 5 4 6 6 5 4 4 4 4 4 4 3 3 0 4 2 1 2 0 0 5 0 1 2 3 5 3 3 4 4 6 2 4 6 1 1 2 0 3 2 4 7 5 4 5 6 7 8 8 8 5 6 7 5 7 7 10 9 10 11 8 5 7 8 7 2 4 5 0 1 0 9 1 4 2 9 7 4 5 4 5 6 4 7 5 3 1 3 1 2 3 3 2 6 3 4 9 9 8 10 5 10 9 3 7 7 7 9 7 8 10 10 11 4 9 10 3 3 2 5 6 6 1 4 4 6 2 6 1 5 16 16 7 9 5 9 6 7 9 9 9 10 8 9 10 11 6 5 7 4 3 6 8 10 9 2 5 5 7 0 3 5 9 6 9 6 6 6 6 6 5 4 4 4 4 4 5 7 6 6 5 6 7 5 5 11 1 1 2 10 6 7 7 2 7 10 4 3 5 3 5 3 3 0 0 6 0 11 8 9 6 2 2 10 4 6 7 3 1 3 1 3 9 3 8 6 3 5 6 0 2 5 5 3 3 1 5 2 6 5 3 3 1 8 2 3 2 5 4 3 3 7 0 2 3 2 6 6 3 2 5 3 5 6 7 5 5 3 1 1 10 6 10 6 5 2 5 9 2 5 5 8 10 7 1 0 3 3 1 2 7 5 4 5 3 10 9 1 8 3 6 10 6 7 5 4 3 5 6 7 5 12 7 6 4 1 1 6 6 11 10 3 1 11 12 12 12 -para-Terphenyl 11 11 10 13 14 8 9 13 12 25 14 12 10 11 15 15 11 11 13 13 7 10 16 10 12 4 10 8 12 6 10 5 12 15 10 8 16 8 2 6 7 10 12 0 6 3 3 3 3 6 5 6 12 12 5 6 6 4 5 6 7 10 8 7 6 4 4 4 5 4 3 5 5 9 6 6 5 0 4 9 5 5 6 6 10 9 9 11 12 7 4 3 9 4 4 3 3 7 7 9 16 10 12 8 14 6 8 7 9 5 5 7 5 7 7 8 7 10 8 11 6 6 8 10 2 6 4 1 3 0 13 8 9 10 4 8 5 5 11 11 10 11 13 9 11 4 5 1 3 8 5 9 5 6 8 13 12 9 16 6 16 12 4 7 7 4 11 6 7 13 11 9 10 7 11 7 2 5 11 8 6 4 15 8 7 7 7 1 12 14 19 13 15 7 18 7 8 18 18 17 19 17 18 20 12 11 12 15 5 12 12 13 14 14 6 8 14 12 0 4 7 13 6 9 12 8 7 10 8 7 7 7 6 4 7 7 8 10 10 7 10 7 6 7 15 3 4 3 16 2 12 12 1 11 17 6 3 9 4 5 2 4 2 0 7 2 11 7 9 6 2 4 14 4 7 9 5 4 3 3 3 15 2 15 9 4 7 11 1 4 6 6 3 8 3 7 4 12 10 5 3 2 12 2 6 6 3 4 4 4 10 2 1 3 4 10 7 9 6 10 5 12 8 6 7 6 3 6 1 15 9 15 8 8 6 8 12 5 8 6 15 14 15 5 4 5 4 7 6 7 6 4 6 9 17 13 0 11 3 13 15 8 10 4 3 7 5 6 9 13 12 17 15 8 2 3 9 11 20 15 9 2 16 16 23 24 -Retene 7 6 7 9 11 6 8 10 10 14 43 15 15 4 9 9 5 4 7 7 3 4 11 6 14 7 9 22 11 17 12 4 19 17 14 15 32 12 5 4 8 15 21 0 8 9 8 8 9 9 8 11 15 13 6 10 9 6 9 5 10 11 11 8 9 5 5 9 10 9 5 9 8 10 7 7 6 4 7 14 7 5 10 6 12 5 9 9 16 12 6 8 10 7 6 6 5 11 11 13 21 14 14 16 20 7 5 4 5 4 5 10 4 6 5 5 3 12 7 14 6 4 2 17 5 7 6 4 4 4 16 24 9 26 6 6 16 12 24 19 16 25 18 10 24 12 19 4 15 20 5 19 11 17 18 23 14 13 15 9 17 18 7 6 9 8 15 9 9 23 16 8 4 15 12 14 1 8 17 11 10 3 28 10 6 18 11 0 8 20 30 21 27 10 19 8 7 19 20 15 19 16 19 22 11 8 26 19 4 15 13 17 27 17 8 6 20 26 2 7 21 18 8 13 12 13 12 12 8 10 10 10 9 6 11 9 15 13 16 9 12 10 7 12 22 6 5 9 23 8 16 15 5 11 29 7 10 11 8 9 4 5 6 3 9 7 16 10 11 7 2 6 16 6 11 14 6 6 8 5 8 25 4 23 16 8 5 13 1 4 7 9 3 9 2 10 6 22 20 12 13 10 18 2 8 7 5 6 8 9 15 3 1 1 12 12 5 18 12 11 7 14 16 9 10 7 5 6 5 19 19 22 9 6 4 18 22 5 8 11 18 20 24 2 1 12 11 2 6 10 4 3 20 19 26 26 2 17 12 13 24 15 16 9 9 12 13 5 14 24 28 30 28 7 2 3 16 16 26 24 16 4 21 17 35 36 -Benzo[b]naphtho[2,1-d]thiophene 8 6 5 5 6 5 4 5 5 12 15 23 12 6 9 9 5 6 6 6 5 6 7 7 9 5 4 12 7 8 8 6 8 13 12 9 17 8 5 7 8 13 11 0 3 2 1 1 2 10 7 8 9 11 6 11 10 8 10 8 9 10 11 10 10 6 6 9 10 9 6 8 2 5 3 5 5 2 2 6 7 3 4 3 10 4 6 6 8 9 2 2 7 2 3 6 1 6 6 6 12 6 7 8 8 11 10 10 9 9 10 10 9 9 9 8 7 6 7 11 9 6 5 7 1 10 8 3 4 3 15 12 5 13 8 8 11 8 13 11 10 16 13 6 13 7 9 2 9 11 4 6 6 7 10 15 9 10 12 8 12 12 2 11 12 7 13 11 12 11 14 9 4 9 10 8 2 1 10 5 5 2 14 6 2 10 9 0 7 12 16 15 16 2 12 6 5 7 12 7 8 5 7 14 9 6 14 10 1 13 10 14 16 10 5 8 12 13 1 4 8 13 7 7 11 14 12 11 10 10 10 9 9 7 9 9 11 12 10 9 11 8 6 8 15 2 3 5 14 6 8 8 4 10 15 5 8 6 5 2 5 3 0 2 7 3 12 9 6 5 1 4 7 7 4 6 5 1 3 6 7 14 5 15 8 7 3 10 1 5 9 6 2 6 6 5 3 14 5 9 10 5 9 2 5 5 8 1 8 5 7 4 0 0 10 10 4 7 5 6 1 5 7 5 12 6 3 2 3 14 5 14 5 5 3 6 11 6 10 6 11 15 11 1 1 3 7 1 1 6 3 5 11 6 17 14 2 7 5 11 15 7 11 4 5 7 3 4 7 11 13 14 11 5 2 4 5 10 15 15 8 4 13 15 19 18 -2,3-Benzofluorene 9 9 9 10 11 7 7 9 8 10 15 12 21 9 11 12 9 10 11 11 8 8 10 9 11 4 8 5 5 7 5 7 11 19 6 6 12 3 1 3 6 10 13 1 3 3 3 3 3 9 8 8 4 6 3 6 5 4 5 5 9 6 5 4 5 4 4 5 5 5 4 6 4 6 3 2 4 3 0 4 2 2 4 3 7 4 3 3 5 7 1 2 6 2 2 4 3 4 3 4 7 6 7 4 10 7 9 8 7 5 5 5 5 6 6 9 7 7 7 8 6 9 7 11 2 2 2 6 6 5 10 8 8 7 6 2 4 2 8 8 11 10 9 8 7 3 3 1 5 7 4 5 5 5 8 8 4 5 5 3 7 9 4 7 9 5 10 5 6 10 8 10 4 5 5 6 1 0 9 6 6 2 9 7 3 5 4 0 7 12 11 21 6 7 12 9 10 11 10 10 10 9 10 15 9 7 8 10 5 9 9 7 11 7 5 8 8 11 0 1 9 9 10 5 8 8 8 7 5 9 9 10 5 4 11 7 6 5 6 7 6 5 3 6 9 0 1 2 10 2 6 6 0 8 13 7 5 10 1 2 1 2 1 0 3 2 10 5 7 2 1 2 8 3 5 5 2 2 4 2 2 8 1 10 3 2 1 4 0 1 6 5 3 5 4 5 3 7 6 3 2 2 5 2 5 4 5 3 5 3 5 0 0 0 5 5 4 2 5 8 6 6 7 4 6 5 4 4 1 6 2 6 6 4 2 9 12 5 8 9 7 10 4 0 2 5 5 3 0 1 2 3 3 10 9 15 2 7 3 10 10 1 8 1 1 1 5 2 3 7 10 10 7 7 1 1 3 7 10 12 8 3 12 12 16 16 -Benzo[ghi]fluoranthene 8 13 7 9 9 8 7 14 13 11 4 6 9 18 14 16 12 13 14 14 7 8 10 11 6 4 6 4 4 5 4 5 9 9 8 5 12 4 3 5 5 9 8 3 5 5 5 5 5 6 5 5 5 4 6 7 7 5 6 7 5 10 8 9 8 4 6 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1 4 7 2 6 6 0 12 9 28 12 15 5 11 7 6 10 16 9 12 9 9 9 21 5 12 9 3 17 34 14 18 16 4 9 21 9 2 9 10 8 42 21 22 25 23 28 23 59 64 64 36 27 60 51 58 56 56 45 2 4 3 7 18 1 7 7 15 13 4 4 5 15 23 10 2 7 0 6 8 5 1 2 10 2 31 20 22 2 2 2 6 4 1 5 6 1 2 3 1 9 9 15 5 5 10 14 2 1 22 15 6 7 4 6 3 8 3 4 6 0 6 3 4 6 17 4 4 2 4 1 0 0 2 9 9 5 5 8 9 5 6 9 6 5 23 6 2 6 6 10 4 2 4 10 28 2 12 9 16 29 6 0 2 11 14 2 4 12 9 8 9 7 15 12 2 7 1 11 23 7 10 10 6 5 3 10 9 6 18 3 11 4 1 1 22 3 11 7 9 1 9 8 14 10 -Octachlorodibenzofuran 10 7 7 8 8 9 7 8 8 9 5 9 7 7 7 8 5 7 7 7 8 8 14 7 7 4 4 10 4 8 4 22 18 8 26 5 12 5 3 28 28 24 35 25 12 9 9 10 9 17 20 16 16 20 22 22 24 21 26 26 39 21 19 18 25 20 20 25 31 24 18 36 9 10 6 10 8 2 1 5 9 9 3 7 6 4 5 5 11 28 2 3 6 2 2 9 6 7 3 13 15 2 6 10 11 40 50 48 90 44 52 51 28 21 33 24 30 47 26 35 18 19 26 29 14 24 22 11 5 5 34 6 5 9 6 17 6 5 11 14 11 13 8 6 8 2 6 1 5 5 4 1 4 3 9 9 3 4 4 4 6 37 27 49 49 46 59 36 39 35 59 22 13 18 21 3 1 11 5 6 7 0 8 7 4 5 7 0 9 8 19 9 13 5 16 7 5 13 19 11 14 9 11 15 19 5 10 9 2 14 26 9 14 7 7 8 18 7 2 2 5 6 38 17 19 24 23 23 19 37 37 39 23 19 48 28 61 58 52 27 6 8 4 8 14 1 5 5 13 10 6 6 3 9 19 9 5 10 1 5 7 5 1 3 6 3 27 14 12 2 2 3 5 3 1 6 5 2 2 4 1 14 7 10 5 6 4 9 0 2 18 10 4 6 5 6 3 10 10 6 7 2 3 1 4 3 18 6 6 7 3 0 0 1 5 10 6 3 5 9 7 4 7 5 6 10 12 3 5 6 7 7 5 4 0 7 24 4 10 10 11 24 5 1 5 4 7 1 2 14 6 8 20 13 18 12 8 9 0 15 16 12 15 12 8 7 14 10 8 12 12 4 14 4 1 1 10 3 10 9 6 1 10 9 15 11 -1,2,3,7,8-Pentachlorodibenzofuran 6 5 4 7 6 11 7 5 5 5 4 9 5 6 5 5 4 5 5 5 6 7 15 7 8 7 4 10 5 9 4 13 17 5 25 6 13 5 3 31 22 26 26 17 10 6 6 6 5 17 19 18 11 12 25 24 23 19 27 19 30 23 21 19 27 19 18 27 26 28 20 29 11 9 6 6 7 4 0 7 8 8 6 4 7 5 9 6 16 26 2 0 4 3 3 9 7 8 9 14 14 9 12 11 10 33 34 34 44 55 46 45 33 24 30 26 18 22 14 23 9 11 14 19 11 21 26 10 6 6 42 4 5 13 8 14 7 5 13 15 11 13 8 6 8 2 5 2 5 7 4 3 5 3 9 10 2 4 4 3 7 26 39 41 43 43 41 39 40 39 43 23 11 13 13 4 1 9 8 8 10 2 7 5 3 4 5 0 11 9 24 10 16 8 15 8 5 12 15 7 9 6 10 8 14 5 12 16 3 12 28 15 16 5 7 8 17 9 2 3 5 5 18 18 22 25 25 28 23 29 30 32 27 21 32 28 47 54 53 28 6 8 6 7 17 0 5 6 10 7 4 4 5 8 17 7 5 9 3 5 6 5 0 2 6 3 24 15 14 2 3 2 6 1 2 9 5 2 4 3 3 13 6 12 5 3 4 12 0 2 24 12 3 4 3 4 4 13 3 8 7 2 6 2 4 3 19 5 4 4 5 0 2 5 5 11 6 6 12 9 4 4 9 4 8 8 11 7 2 8 7 8 5 4 1 11 17 3 12 11 13 19 6 3 3 0 5 0 4 7 4 9 15 14 19 10 9 7 2 8 19 11 5 8 3 2 5 17 10 9 12 5 10 4 2 3 11 2 9 12 9 3 15 13 16 11 -1,2,3,4,7,8-Hexachlorodibenzofuran 7 5 5 6 6 9 5 5 6 5 5 10 5 6 5 5 4 5 5 5 6 6 12 6 4 3 4 10 4 6 5 18 13 5 23 5 13 5 2 32 23 26 31 22 10 7 8 7 7 19 19 17 11 11 19 23 23 20 30 25 33 22 20 19 27 19 18 28 30 29 19 29 9 7 3 9 5 1 2 5 8 7 3 5 7 5 5 5 9 22 3 1 4 2 2 10 5 8 5 13 14 7 8 8 9 37 37 36 52 46 65 54 31 20 30 28 21 32 18 17 8 22 23 16 9 19 20 9 8 5 34 5 4 11 7 13 6 3 12 13 11 12 7 5 9 2 5 1 5 6 4 2 4 3 9 10 2 4 4 4 7 31 26 32 41 42 44 34 37 32 42 18 12 12 12 3 2 9 5 6 7 2 6 5 3 7 6 0 13 8 19 10 13 7 13 6 4 9 13 6 8 5 7 11 17 5 12 9 2 12 26 12 16 6 6 8 19 7 2 5 6 6 24 15 18 24 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test-data/recetox_gc-ei_ms_20201028.msp --- a/test-data/recetox_gc-ei_ms_20201028.msp Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,31986 +0,0 @@ -NAME: Perylene_2H12 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2876 -PRECURSORMZ: 264.16858 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N -INCHI: -SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -116.05576 29277 -118.06992 49651 -128.0558 37001 -130.06996 78584 -130.57159 17533 -132.08408 65686 -132.5858 12593 -207.0322 39569 -222.08282 13141 -223.06346 20762 -225.04277 18058 -227.02202 26370 -232.11204 30354 -236.1405 22796 -252.09322 8564 -256.11212 41765 -257.11557 8688 -258.12622 21742 -259.13446 11564 -260.14041 248997 -261.14358 51721 -262.15466 33597 -263.16254 63732 -264.16858 829577 -265.01968 18286 -265.17191 176460 -266.17523 18876 -283.03036 10261 -287.00632 11352 -295.10288 26727 -299.06152 33379 -359.0282 67046 -400.98447 17406 - -NAME: Perylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2886.9 -PRECURSORMZ: 252.09323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -112.03071 49892 -113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03076 100146 -124.53242 24923 -125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54019 49039 -126.04636 131679 -126.54804 36313 -222.04645 28905 -224.06192 55632 -226.04175 37413 -246.04646 23286 -248.06204 140007 -249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07765 641789 -251.07967 137600 -252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" -253.09656 402252 -254.09985 39987 - -NAME: Phenanthrene_2H10 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1827.1 -PRECURSORMZ: 188.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N -INCHI: -SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -76.02767 185421 -78.0418 256858 -80.05586 881271 -90.04181 200162 -92.06206 537968 -94.06999 628791 -156.08402 836513 -158.09808 477819 -160.11218 2421148 -161.11554 310248 -176.10866 308983 -184.11224 2784543 -185.11562 445833 -186.12637 1283282 -188.14029 15115275 -189.1436 2312386 -190.14688 151400 - -NAME: Phenanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1832.9 -PRECURSORMZ: 178.0775 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.01511 150478 -150.04633 868927 -151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.0619 2275502 -153.06528 276320 -169.06468 272559 -174.04636 365846 -175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" -179.08078 2250119 -180.08412 138203 - -NAME: Anthracene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1844.4 -PRECURSORMZ: 178.07754 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -126.04636 128356 -149.04478 126331 -150.04637 641829 -151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06195 1369833 -153.06534 175290 -169.06471 228827 -174.04639 255716 -175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" -179.08081 1778803 -180.08418 132922 - -NAME: Acenaphthylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1501 -PRECURSORMZ: 152.06192 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8 -INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C1=CC=CC3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -74.01511 482670 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02295 550365 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03077 725415 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03858 588033 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -86.01511 256400 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02298 375648 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -91.05425 2992018 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06201 1652944 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06988 906934 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -98.01514 483853 -99.02294 312809 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -126.04639 589350 -149.03862 414697 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04639 3781501 -151.05417 3142749 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06192 21881232 "Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False" -153.06525 2807302 -169.0647 1124323 -179.06026 753608 - -NAME: Acenaphthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1528.3 -PRECURSORMZ: 154.07741 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H10 -INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N -INCHI: -SMILES: C1CC2=C3C1=CC=CC3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -76.53242 205544 -86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -98.01508 227977 -126.04635 562426 -150.04636 1619866 -151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 9114349 -153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07741 12248891 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" -155.0808 1483779 -165.06972 206834 -167.08536 417705 -169.06462 800183 -179.0602 516826 - -NAME: Fluoranthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2102.7 -PRECURSORMZ: 202.07756 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H10 -INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03078 376079 -101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -150.04642 86059 -174.04634 246963 -176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -198.0464 244370 -199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06207 1958890 -201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" -203.08084 1377015 -204.08421 98067 -219.08043 186623 - -NAME: Pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2154.5 -PRECURSORMZ: 202.07759 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H10 -INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.0308 508914 -101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54032 82430 -150.04637 80741 -174.04631 212706 -198.04643 262925 -199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06209 1960712 -201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" -203.08086 1335645 -204.0843 121774 -219.08044 182944 - -NAME: para-Terphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2207.5 -PRECURSORMZ: 230.10886 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H14 -INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06195 961184 -153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" -176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -200.0619 342984 -201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07758 1292332 -203.08093 374439 -213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.08881 217320 -224.062 181393 -226.07771 1503774 -227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" -228.09344 2885510 -229.10123 1791323 -230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" -231.11214 3536976 -232.11542 320231 - -NAME: Retene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2236.2 -PRECURSORMZ: 234.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H18 -INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -76.03078 50868 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -88.03078 70382 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.0386 88033 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 47890 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.52686 48069 -94.53472 185982 -101.03864 312792 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54031 57167 -102.04642 124380 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -106.53469 49550 -107.54251 62893 -108.03382 55874 -150.04642 46085 -152.06197 86605 -163.05409 91938 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06198 53769 -165.06982 159435 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -176.06198 128470 "Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False" -177.06981 45635 "Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True" -178.07764 230278 "Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False" -179.08545 79354 "Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True" -187.05412 120708 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06204 91728 -189.06981 885109 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07764 398580 -191.08542 575438 "Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True" -192.08876 165350 -200.06201 88262 -201.06982 93849 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07764 1208429 -203.08548 1460292 "Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True" -204.09332 2204384 -205.09653 422698 -213.06987 103841 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -215.08559 233458 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.09346 72731 -217.10126 319326 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" -218.1091 123726 -219.11678 4416866 "Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True" -220.12013 809848 -221.12337 74338 -234.14029 2126373 "Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False" -235.14362 414935 - -NAME: Benzo[b]naphtho[2,1-d]thiophene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2419.3 -PRECURSORMZ: 234.04965 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H10S -INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N -INCHI: -SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 23 -91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.52686 61653 -94.53469 76638 -104.01679 126871 -116.01675 112547 -117.02459 99108 -162.04623 54491 -163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06198 56321 -187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06189 200750 -189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07306 77884 -200.06189 135620 -201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07758 425058 -203.08086 72058 -226.07762 63460 -232.03409 769638 -233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" -234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" -235.05304 725574 -236.04547 251450 - -NAME: 2,3-Benzofluorene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2257.5 -PRECURSORMZ: 216.09326 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H12 -INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N -INCHI: -SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -93.52689 122035 -94.53471 241743 -95.03638 42130 -105.52688 47526 -106.53471 171653 -107.03639 60004 -107.5425 180288 -108.03385 97471 -163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06201 86262 -189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07321 37778 -211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" -212.06215 60813 -213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -214.07317 202222 -215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" -217.09671 444170 -218.09999 37976 - -NAME: Benzo[ghi]fluoranthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2407.2 -PRECURSORMZ: 226.07765 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10 -INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -99.02298 74026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03078 76805 -111.02295 69221 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -112.03079 455744 -112.53246 95630 -113.0386 418250 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54031 80939 -120.02825 78267 -198.0463 104790 -200.06209 61742 -222.04649 263025 -223.05458 234728 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06213 1414000 -225.06988 649979 -226.07765 5398062 "Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False" -227.08095 1080509 -228.08421 96418 -243.08046 146566 - -NAME: Triphenylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2463.8 -PRECURSORMZ: 228.09323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12 -INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -87.023 21883 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 43908 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -99.02294 15810 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03076 39425 -112.03074 54678 -112.53249 16725 -113.03855 85780 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.54812 18547 -150.04651 16066 -187.05397 17106 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -199.054 17572 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06192 62309 -201.06988 27046 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07762 30228 -224.06203 99131 -225.06992 37748 "Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9" -226.07767 470951 -227.0809 136683 -228.09323 1468276 "Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False" -229.0966 330870 -230.09992 31249 - -NAME: Benzanthracene/Benzophenanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2470 -PRECURSORMZ: 228.09334 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12 -INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -87.023 29895 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 29575 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -100.03081 62182 -101.03866 62926 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -112.03082 136963 -112.53252 31293 -113.03862 258577 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54034 76555 -114.04646 77393 -126.53779 29136 -187.05421 34215 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -198.04637 30913 -200.06204 111911 -201.06996 44166 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07771 85990 -222.04651 26859 -223.0547 30182 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06221 233297 -225.04309 131688 -226.0778 1030767 -227.08568 527629 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" -228.09334 2527935 "Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False" -229.09665 496974 -230.09999 43345 -243.08054 27970 - -NAME: Benzofluoranthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2770 -PRECURSORMZ: 252.09328 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -112.03078 92832 -113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03081 93226 -126.04643 123459 -126.5481 43989 -222.04648 29360 -223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06206 107836 -225.04291 45245 -225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.07773 74947 -249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07774 435201 -252.09328 2652227 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" -253.0966 577732 -254.09994 44174 - -NAME: Benzo(k)fluoranthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2777.2 -PRECURSORMZ: 252.09329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -112.03078 43044 -113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03078 45022 -125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04642 94362 -126.5481 27102 -222.04645 16068 -224.06206 60746 -225.04289 19883 -225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.07776 28424 -248.06213 85720 -249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07776 357881 -251.08008 71136 -252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" -253.09663 333537 -254.09987 34334 - -NAME: Benzo[e]pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2844 -PRECURSORMZ: 252.09329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 23 -112.03076 105103 -113.03858 219030 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54031 43944 -124.03078 161778 -124.53243 44731 -125.0386 299139 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54024 88489 -126.04641 165612 -126.54808 52843 -222.04643 56887 -223.05454 37614 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06213 120740 -225.04291 54186 -225.07074 43806 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.07771 94525 -246.04645 39094 -248.06213 239626 -249.07086 106182 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07774 1176289 -251.08101 278055 -252.09329 3415897 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False" -253.09662 736694 -254.09998 75914 - -NAME: Benzo(a)pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2858 -PRECURSORMZ: 252.09325 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -112.03072 41789 -113.03854 102449 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54023 17847 -124.03072 50756 -124.5324 15287 -125.03855 73592 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54018 19254 -126.04639 83828 -126.54799 22756 -222.04634 20379 -223.02725 14338 -224.06204 53296 -225.04283 38026 -225.07071 18857 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.04164 41069 -227.02206 20138 -246.04645 13372 -248.06201 78718 -249.06969 29683 -250.07767 353758 -251.07976 82006 -252.09325 1333784 "Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False" -253.09656 273223 -254.09993 27594 - -NAME: Indeno[1,2,3-cd]pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3177 -PRECURSORMZ: 276.09332 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H12 -INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 22 -95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -124.03075 22679 -125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -136.03075 39462 -136.53239 12619 -137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -137.54018 11865 -138.04637 50505 -138.54802 24913 -225.04285 90200 -227.02208 36290 -239.09486 10575 -248.06212 22915 -265.01981 10364 -266.99915 13104 -272.06207 55232 -273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" -274.07782 190377 -275.08582 65296 -276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" -277.09662 241507 -300.06079 11698 - -NAME: Benzo(g,h,i)perylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3243.5 -PRECURSORMZ: 276.09338 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H12 -INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -124.03084 57676 -125.03864 75005 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -135.02298 31763 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -136.03082 148977 -136.53224 42591 -137.03864 290356 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -137.54022 73415 -138.04645 288373 -138.5481 68616 -246.0464 27591 -248.0621 40108 -270.04657 37125 -272.06229 168489 -273.07129 65870 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" -274.07788 671532 -275.08588 230288 -276.09338 2681866 "Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" -277.09671 627125 -278.10919 90114 -299.06168 30645 - -NAME: Anthanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3283.5 -PRECURSORMZ: 276.09341 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H12 -INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -75.02609 7848 -76.03082 5636 -78.04644 4705 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -81.06992 4757 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05429 8761 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06209 5304 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -94.04138 4844 -107.04915 5991 -109.10132 5291 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -113.0386 4377 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03089 12111 -125.03851 6595 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -128.06204 4649 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -133.01353 8187 -134.99268 8240 -136.03084 22008 -137.00851 57020 -137.54024 17475 -138.04643 26812 -149.04485 22197 -152.02367 8499 -164.94891 4889 -169.03465 6062 -180.98021 5262 -182.9593 5875 -192.0004 9008 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" -193.04991 13837 -195.99535 4850 -198.95444 11144 -198.99089 6135 -205.01685 4360 -208.03192 6489 -213.16377 4412 -221.08435 9000 -222.08383 4367 -223.02727 7661 -225.04291 60247 -227.02212 98115 -227.03964 39180 -230.98065 6118 -240.94675 7323 -246.04691 4686 -248.06224 10349 -254.96277 6951 -266.99921 23300 -267.99826 4466 -270.04721 4916 -272.06244 7952 -273.07007 11079 "Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9" -274.07779 41885 -275.08585 28068 -276.09341 430870 "Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False" -277.09665 105495 -278.10895 19622 -282.05005 5444 -284.02939 6470 -285.07898 4518 -295.1033 4876 -299.06165 33777 -324.98645 13722 -345.04611 4428 -359.02838 17527 -360.02811 5838 -402.05512 4892 -415.03705 6324 -415.10632 5095 -429.08853 4883 - -NAME: Dibenzanthracene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3190.5 -PRECURSORMZ: 278.10898 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H14 -INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 22 -112.03078 35542 -113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03078 50346 -125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04641 48964 -137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -137.54018 35297 -138.04643 203273 -138.54787 45930 -139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.55591 42422 -209.01161 45566 -248.06212 52585 -250.07777 82835 -252.09337 49835 -274.07788 170654 -275.08099 59949 -276.09341 448922 -277.0958 79173 -278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" -279.11237 717099 -280.11584 67309 - -NAME: Coronene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3652.6 -PRECURSORMZ: 300.09329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H12 -INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -73.04683 19280 -76.03081 7509 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -89.03863 8585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -93.06995 10072 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -117.06995 6686 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -135.06249 13427 -148.03076 46436 -149.04483 106848 -149.54024 25138 -150.04416 22522 -150.54814 16485 -151.02406 8591 -153.0033 11328 -163.05736 9815 "Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7" -164.94899 12741 -164.98532 6751 -178.96458 8493 -189.02164 7513 -194.99593 9849 -196.97514 24424 -198.95432 13089 -208.03178 7724 -209.0116 17798 -210.99088 14151 -211.06046 11994 -228.02112 10567 -230.00078 15014 -265.01987 30260 -266.0188 19136 -267.99832 8145 -270.97546 10257 -284.02945 24072 -285.0097 15805 -294.04626 18167 -296.0621 47886 -297.07056 8987 -298.0777 119660 -300.09329 666404 "Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False" -301.0581 175570 -302.05737 27042 -310.97104 7476 -324.98639 18845 -328.03519 7000 -345.0459 6943 -355.06979 23103 -387.07178 8677 -564.14606 7303 - - -NAME: Dicofol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2379.7 -PRECURSORMZ: 360.62118 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9Cl5O -INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -70.07758 1205 -73.04679 1618 -74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" -79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" -79.92561 4789 -81.52682 3711 -81.92353 1082 -82.53467 1126 -88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.9413 1127 -95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08553 2939 -98.01522 1558 -103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -106.07768 1781 -107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -112.00734 1397 -116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -118.99774 1106 -119.08553 1127 -120.97711 1315 -121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11658 1300 -126.04638 2864 -129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -133.01318 2948 -135.0625 2520 -135.1167 2172 -138.99445 45070 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" -140.9915 26059 -142.00615 1749 -147.08018 2601 -150.04419 2930 -153.00326 1740 -155.08543 1849 -159.11668 1461 -163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06198 9135 -168.08856 1454 -169.03448 2253 -171.95169 1244 -175.14772 1364 -176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -196.97522 1360 -199.03062 14723 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" -221.08421 2564 -223.06361 1133 -225.04277 7546 -228.02126 3568 -229.00108 2533 -230.99824 1117 -251.00234 104885 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" -251.85996 1664 -252.99939 65587 -254.00272 10181 -265.0195 1496 -266.99884 2730 -281.05069 2669 -299.06149 3239 -324.98612 1665 -359.02802 1144 -360.0278 1064 -387.00278 1743 -401.05405 1386 - -NAME: Benzophenone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1659.6 -PRECURSORMZ: 182.07237 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H10O -INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N -INCHI: -SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02605 76412 -76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04192 184114 -95.04913 741441 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.05244 51218 -105.03347 4731062 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" -106.0368 312683 -107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -126.04633 59227 -143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -151.02399 81842 -152.0619 408670 -153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07753 163239 -165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -171.11665 96789 -181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" -183.07573 414740 -223.06351 69496 -227.02197 62326 -299.06146 94478 - -NAME: 2-tert-Butyl-4-methoxyphenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1497.8 -PRECURSORMZ: 180.11436 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16O2 -INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -77.03859 148040 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04644 81250 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05425 191027 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06992 60999 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.06483 56103 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -85.1012 78052 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03861 25230 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05427 261518 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06208 45801 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06994 52345 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 59264 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 94663 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05424 74495 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0621 36061 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 159997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 109957 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.0569 29716 "Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False" -109.06484 229106 "Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True" -110.03627 83531 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False" -110.10904 29407 -111.11685 44510 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05424 114320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 25313 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -121.06479 54930 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07259 70647 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -123.04398 40776 "Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True" -123.11684 44255 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -124.0519 124316 "Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False" -125.05968 65723 "Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True" -131.04916 55631 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True" -131.08557 78310 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.05707 23954 "Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06482 46405 "Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -135.04405 66827 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.11682 64142 "Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.08829 24182 "Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False" -137.05969 2336158 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -137.09605 42377 "Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True" -138.06303 206506 -145.10114 79338 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -149.05959 65174 "Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True" -150.06747 69978 "Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False" -159.11673 29901 -165.09094 1455061 "Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True" -166.0943 149393 -173.13234 32473 -180.11436 901463 "Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False" -181.11768 96620 -225.04283 28440 - -NAME: Butylated hydroxytoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1516.1 -PRECURSORMZ: 220.18211 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H24O -INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -77.03859 134136 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05426 103607 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05428 396111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" -103.05424 62436 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 363669 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08556 51196 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05426 348690 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06208 93517 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06988 225217 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08556 202423 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06481 417214 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -128.06206 270274 "Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06987 256685 "Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07773 115685 -131.08557 165398 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -133.0648 259464 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -135.08044 219286 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -137.09607 102006 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" -141.06985 160286 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07773 90025 -143.0855 90030 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09331 50491 "Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False" -145.10115 488194 "Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.10443 74618 -147.0804 127152 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -149.04483 224567 -149.09605 299547 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -153.06985 51751 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06029 63349 -157.1011 88745 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -159.11678 136371 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" -161.09602 326534 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -163.11169 90720 "Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" -165.06982 50287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.08545 69472 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -177.1273 1719075 "Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O" -178.13065 221533 -189.12729 232148 "Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True" -205.15862 4918040 "Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True" -206.16196 746214 -220.18211 1306466 "Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False" -221.18544 205624 - -NAME: Bumetrizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2541.5 -PRECURSORMZ: 315.1131 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H18ClN3O -INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 91 -70.07765 2758 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -73.04681 2496 -76.01814 5431 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" -77.03857 12175 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" -78.04641 9137 "Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False" -79.05421 9113 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" -80.06201 4129 "Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False" -81.06988 5108 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92357 1197 -83.08552 2993 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10117 1070 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.044 2339 -90.03381 3983 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" -91.05424 21818 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" -92.06204 8184 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False" -93.06988 5852 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True" -97.1012 2266 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.99957 5500 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -104.06205 3841 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06988 3275 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -114.01049 850 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" -115.05419 20472 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04944 2148 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0698 9297 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.0855 77410 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08881 3310 -121.06477 7318 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11674 2310 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -124.12006 1158 -125.13232 3489 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -126.01049 11273 "Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" -129.06976 5386 "Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.04918 10642 -132.08066 781 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -135.11678 2136 "Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -137.13232 1063 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -139.05412 1332 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.14819 981 "Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19" -143.08536 3112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.06483 7698 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07251 4089 "Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" -147.08032 11953 "Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -150.04437 1866 "Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O" -153.00317 1216 -154.01648 5686 "Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" -154.06477 1891 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.08525 885 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -157.10074 1272 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -160.07561 4335 "Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True" -163.14798 1416 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" -164.06174 1161 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" -165.16365 914 -166.07764 2284 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.05536 5703 -169.03461 2231 -171.95161 1450 -175.09918 4848 "Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False" -181.06461 2843 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -184.08809 5495 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" -192.98012 1036 -194.09618 903 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -196.97493 1301 -205.19484 1403 -207.0321 3998 "Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O" -209.01146 3403 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -210.99089 3166 "Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO" -214.04167 2518 "Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN" -219.21068 1091 -223.06366 1876 "Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O" -229.00099 1068 -230.03664 3270 "Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO" -258.12753 1685 -259.06796 853 "Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O" -266.99875 1221 -272.05844 26223 "Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O" -273.06094 8035 -274.05554 29276 -295.21634 4699 -299.06143 3988 -301.09305 23735 -303.09021 8836 -315.1131 22960 "Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False" -316.11664 21027 -325.98615 858 -341.01709 1332 -355.06982 3136 -356.06986 1160 -361.02457 983 -415.03641 2420 -475.1413 1914 -489.12488 1010 - -NAME: 4-Methylbenzophenone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1786.6 -PRECURSORMZ: 196.08788 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H12O -INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05412 1468510 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05748 110229 -95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.03372 103955 -105.03339 718545 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" -106.03673 59021 -109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04899 4571288 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" -120.05232 387036 -152.06174 206442 -153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -164.06168 48032 -165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07284 70774 -167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -181.06439 2728311 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" -182.06775 379502 -195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08788 789222 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" -197.09122 114580 - -NAME: 2,4,6-Tribromophenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1677.9 -PRECURSORMZ: 327.77258 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H3Br3O -INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N -INCHI: -SMILES: OC1=C(Br)C=C(Br)C=C1Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 85 -72.08886 13064 -74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03856 32167 -78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.05422 58824 -80.91577 27550 -81.06988 13820 -82.07769 37606 -83.08549 15743 -86.10449 13020 -90.01006 34871 -91.05424 86976 -92.06204 56863 -93.0699 267355 -94.04133 31807 -95.08553 36179 -96.09334 15184 -97.10117 15355 -107.0855 90059 -108.09332 12041 -109.10118 20245 -110.10893 12902 -111.11681 14800 -115.92555 13025 -116.04942 16767 -116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" -117.06982 16711 -117.92346 10616 -118.06501 26323 -118.9314 17413 -119.08547 15368 -121.1011 12148 -122.10892 58838 -125.13243 20715 -128.06198 9673 -130.06497 10507 -132.09325 8587 -138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" -139.92552 14985 -140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" -141.93677 35524 -142.93132 228564 -143.08545 6890 -143.93459 18952 -144.09325 7202 -149.04477 10957 -154.07745 7390 -157.93604 20018 -158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO" -159.93404 21665 -160.9418 15633 -169.10104 19041 -169.93597 46905 -171.93398 52591 -184.12454 11352 -185.13236 11329 -194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" -196.84166 17378 -198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O" -209.01148 10219 -209.13217 7603 -219.85167 29381 -220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" -221.84961 51818 -222.85744 116586 -223.84756 31566 -224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O" -225.04277 9999 -247.84653 53226 -248.85477 21335 -249.84448 114206 -250.85266 42020 -251.84236 70157 -252.8506 23418 -253.8578 6994 -300.768 16119 -302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" -327.77258 219979 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" -328.77554 19358 -329.77054 674159 -330.77386 48668 -331.76843 631579 -332.77176 44568 -333.76639 208218 -334.76987 12847 - -NAME: 2,6-Dichloro-4-nitroaniline -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1755.7 -PRECURSORMZ: 205.96413 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H4Cl2N2O2 -INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N -INCHI: -SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 94 -70.07762 1519 -72.08874 7534 -72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -78.91771 2501 -80.06195 1467 -81.0698 14405 -82.07758 1590 -82.53455 1148 -86.10443 6354 -87.04401 3042 -89.03846 5235 -90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -93.94112 2747 -94.04125 5645 -96.09324 9043 -96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.98094 5844 -99.08028 1767 -99.11669 5294 -100.12 1097 -106.07764 3461 -108.09319 1158 -110.10886 6545 -111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" -113.13227 9708 -118.07741 2303 -121.10098 1387 -122.1088 1776 -123.11662 1916 -123.9947 58628 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.00256 5343 -125.99171 21401 -127.05412 1267 -127.148 6527 -132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.95746 10229 -138.14004 1057 -139.05399 1565 -139.14784 2972 -139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False" -142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False" -147.11653 3342 -147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" -149.13222 2859 -149.96834 14443 -150.14003 1526 -151.96526 1042 -153.02039 2533 -153.16336 993 -156.09297 5180 -159.11659 3017 -159.97116 21720 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" -160.12431 1207 -161.96817 11623 -163.14796 922 -169.10082 17437 -170.10443 1813 -174.12767 1171 -175.9661 91344 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" -176.96936 2540 -177.96314 50607 -179.17888 1005 -179.96002 5775 -184.08792 4477 -185.13203 3893 -189.16328 1707 -189.96899 5264 -191.08481 2848 -192.00021 1659 -195.11664 1056 -197.04445 1488 -198.13983 4526 -205.96413 50645 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" -206.96736 940 -207.96118 32753 -208.0316 2379 -209.13228 1133 -209.95816 1972 -210.01059 3054 -211.06015 4292 -217.19478 1854 -229.19513 1241 -231.21069 1170 -232.21797 4434 -266.99866 4275 -285.00928 5158 -325.98483 988 -329.01407 1954 -330.95914 1905 -416.10773 1365 -418.99442 2957 -429.0878 2453 -475.07263 1159 -535.10876 952 - - -NAME: 1-Methylphenanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1967.3 -PRECURSORMZ: 192.09314 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H12 -INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -81.52688 156138 -82.53469 149017 -87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -93.52692 194930 -94.53471 563090 -95.03639 154028 -96.03387 133162 -108.03385 81225 -115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -150.04642 119362 -151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.062 120785 -162.04634 80253 -163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06197 278118 -165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07321 178307 -176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False" -187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06201 276368 -189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07762 1522730 -191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -192.09314 6308095 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" -193.09648 951522 -194.09988 73655 - -NAME: Triclosan -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2122.8 -PRECURSORMZ: 287.95074 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3O2 -INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N -INCHI: -SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 93 -73.04685 16633 -74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02615 14958 -76.03084 2431 -77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" -79.92556 1179 -80.91583 4514 -81.06997 2815 -81.92362 2482 -83.08562 8252 -85.99185 17787 -87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.03864 4033 -92.05759 4560 -93.94132 1246 -97.9918 1979 -99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -101.05977 6972 -108.98403 12560 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.1012 3077 -113.98679 17617 -114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" -115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -115.9839 2684 -116.06207 2004 -116.99161 10363 -117.06992 1298 -118.07759 1860 -119.08554 1861 -121.06488 2984 -129.06981 1717 -131.0856 1295 -131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11" -132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.10126 1305 -136.0883 1223 -141.0697 2440 -142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True" -143.1067 7522 -145.96848 47289 -147.06569 2189 -147.96553 37978 -148.96875 1227 -149.96256 6569 -152.06203 2854 -155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" -157.12207 2282 -161.96344 3200 -162.02301 8798 -163.9605 3363 -165.06985 2684 -169.03465 2190 -171.95177 1154 -172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" -173.94983 2545 -178.07754 1113 -181.06474 2727 -183.08048 3810 -184.0882 1266 -185.15334 1211 -189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" -192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2" -193.04993 1148 -195.9839 1406 -196.97514 1406 -197.13252 1603 -200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2" -208.03184 1515 -211.06055 4096 -217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True" -218.01298 76295 -219.01636 12735 -220.01001 31464 -221.0136 5755 -239.09511 4953 -241.09172 1803 -241.21603 1715 -251.97409 17726 -252.98207 27700 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" -253.97113 13178 -254.97897 19161 -255.2321 7201 -265.01981 1155 -266.99933 2349 -283.0307 3000 -287.00674 2282 -287.95074 105160 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" -288.95429 9821 -289.94778 99377 -290.95123 15124 -291.94488 25350 -400.98502 2332 - -NAME: Drometrizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2085.6 -PRECURSORMZ: 225.0898 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H11N3O -INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" -91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False" -92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True" -93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False" -94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False" -120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" -128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" -167.07303 129768 -168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" -169.08423 47360 -180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO" -196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" -197.07906 23997 -224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" -225.0898 1182014 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" -226.04201 13272 -226.09306 178902 - -NAME: Enzacamene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2079 -PRECURSORMZ: 254.16666 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H22O -INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 118 -75.02613 11373 -76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" -79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" -89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" -90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05433 135182 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False" -93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" -96.03384 16227 -96.08894 7883 -102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False" -103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True" -104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06999 206161 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" -106.0778 88693 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" -107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True" -108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" -109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" -113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -115.05432 287582 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" -116.06212 69272 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" -117.06991 52335 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" -118.07776 9759 -119.08562 69386 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" -120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False" -121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True" -122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False" -126.04635 19433 -127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07784 47603 -131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False" -133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True" -134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False" -139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07779 102914 -143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.08899 53147 -145.06488 74720 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" -146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False" -147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True" -148.0883 71357 -149.04494 16092 -149.09615 120414 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.09953 11086 -151.02422 10148 -152.06206 75947 -153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07773 82011 -155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.08894 98898 -157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.06822 26747 -159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O" -162.10411 13263 -164.062 5303 -165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09334 86395 -169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.10907 197125 -171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -172.0883 99010 -173.09174 10575 -178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09348 19040 -181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.1091 30888 -183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -184.12019 76726 -185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" -189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -192.09325 5846 -193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10936 8930 -195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True" -196.12472 63633 -197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.14032 69150 -199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True" -206.10913 15647 -207.03249 10277 -207.1022 6200 -209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True" -210.10408 7057 -211.06059 5893 -211.11182 74789 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" -211.14821 281095 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -212.11972 86130 -213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True" -221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" -222.13603 6735 -223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" -224.11958 5039 -225.043 13026 -225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True" -226.17166 102893 -227.02219 7074 -227.17506 15899 -236.15613 10882 -239.14314 254460 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" -240.14645 47499 -253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True" -254.16666 369947 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" -255.16995 72293 - -NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2652.8 -PRECURSORMZ: 357.16022 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H24ClN3O -INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" -77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" -79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" -90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" -91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" -128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -144.53047 18455 -145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -149.54082 21034 -154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" -258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O" -260.04019 12594 -286.07428 192635 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" -287.07794 31549 -288.07138 62836 -300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN" -307.168 13054 -314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O" -316.10306 13733 -342.13669 1229530 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" -343.14023 245419 -344.13367 393264 -345.13727 77896 -357.16022 196321 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" -358.16394 41554 -359.15714 62894 -360.16037 13107 - -NAME: Octrizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2571.9 -PRECURSORMZ: 323.19928 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H25N3O -INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" -79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" -133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -167.05553 15075 -180.08072 11571 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" -251.10548 17409 -252.11322 1118239 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" -253.11659 186776 -254.11986 13450 -323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False" - - -NAME: 1,2,7,9-Tetrachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2336.9 -PRECURSORMZ: 303.90103 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O -INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -71.98778 6354 -73.04684 6567 -85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06484 4142 -86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -94.04139 4548 -96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01514 5514 -109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.01517 10468 -111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -120.46843 15384 -120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" -121.46689 14033 -122.46525 3680 -134.01515 8360 -135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -136.03082 3552 -149.04483 4254 -151.02409 4221 -151.9502 9670 -152.94872 11888 -153.06978 4280 -153.94743 6322 -168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" -170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" -172.00293 7376 -172.9966 21538 -204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" -205.96837 22104 -206.95769 12364 -207.96562 14000 -225.04291 4937 -229.00153 5594 -233.96333 7487 -240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" -241.94058 9630 -242.93437 94620 -243.93771 11897 -244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" -268.97846 5468 -269.94031 6425 -270.92926 4632 -271.93719 6699 -303.90103 260618 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" -304.90427 34421 -305.8981 334570 -306.90143 42077 -307.89508 156830 -308.89838 20926 -309.89236 33012 - -NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2425.2 -PRECURSORMZ: 391.80484 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 111 -73.0468 20803 -74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.0261 6456 -77.03856 6348 -78.9178 8668 -79.05423 6471 -80.91576 7084 -83.08552 6651 -85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -89.98778 8828 -90.49174 8445 -91.05425 5979 -98.01511 16245 -107.97599 18060 -108.48001 22263 -108.97455 8441 -109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -109.47858 6054 -109.97312 10266 -117.93704 8905 -119.93414 8180 -119.97614 9775 -121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01498 19565 -125.46046 6226 -125.96446 65419 -126.96298 69545 -127.4647 12707 -127.96149 20839 -131.97606 12389 -132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97318 9984 -141.9371 13479 -142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.94344 51923 -143.97601 17709 -144.94188 18971 -146.01502 43687 -147.06561 18438 -149.0448 9154 -160.93324 77641 -161.93175 136228 -162.43349 19574 -162.93025 70496 -163.92877 28645 -165.9371 9878 -167.97618 6187 -178.41757 9843 -178.91219 16019 -179.41629 13981 -179.91077 10258 -179.9761 17189 -180.41475 7403 -180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.99159 47999 -182.99489 12459 -183.98874 20397 -195.90208 11277 -196.90062 26997 -197.89903 26065 -198.89761 15484 -204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" -209.01154 10182 -215.95276 26088 -216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.94971 25120 -218.95767 19208 -225.91385 6540 -227.02205 8703 -227.91083 12860 -234.97096 12098 -251.92938 204565 -252.93257 7752 -253.92644 231729 -254.92966 24022 -255.92352 75780 -256.92679 5940 -257.92053 7713 -281.05112 6353 -285.8905 22202 -286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" -287.88754 7511 -288.89548 53191 -289.90372 24319 -290.89264 32911 -299.06155 6560 -321.86697 285142 -322.86963 16682 -323.86395 579819 -324.8671 53344 -325.86102 360307 -326.86414 19326 -327.85797 112298 -329.85501 12438 -356.83582 130115 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" -358.83295 275554 -359.83771 21116 -360.82993 219693 -361.83466 25148 -362.827 59229 -363.83261 11157 -364.8241 21953 -391.80484 177578 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" -393.80176 427647 -395.7988 442617 -396.80209 29585 -397.79581 231105 -398.79929 11337 -399.79297 69810 -400.79651 9674 -401.78986 12786 - -NAME: 2,4,6-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1796.7 -PRECURSORMZ: 255.96082 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 54 -74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00349 158171 -93.01135 379941 -93.06997 180309 -94.0414 118311 -94.07775 93957 -95.08559 93738 -96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01518 342912 -99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.51048 93264 -108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99184 497696 -110.99033 374867 -122.01512 175750 -123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03085 89742 -125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" -147.06561 109760 -149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04637 1766477 -151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.05749 89527 -160.00737 118048 -169.06474 263277 -178.96474 89327 -179.06033 177086 -184.00746 145972 -185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True" -186.02303 6019998 -187.02635 805398 -188.02004 1977181 -189.02336 254876 -203.02576 83349 -213.0213 120860 -219.98413 495442 -220.99202 785101 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" -221.98114 413820 -222.98906 521690 -223.99228 107598 -224.98604 88073 -239.00105 101582 -255.96082 7689247 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" -256.9642 1088212 -257.95782 7290703 -258.96121 963191 -259.9549 2322418 -260.95825 291612 -261.95203 252452 - -NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2473 -PRECURSORMZ: 425.76611 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H2Cl8 -INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 189 -79.05426 27586 -80.06208 19331 -83.08553 27022 -83.97617 29864 -85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10123 18890 -89.98786 69114 -90.49177 28120 -94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -103.05421 22009 -107.47224 64716 -107.97614 107505 -108.47074 40743 -109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -109.10123 68684 -109.97316 30321 -110.10456 21068 -119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -122.01518 26284 -124.95669 18175 -126.45906 53027 -131.97617 46700 -133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H" -133.97333 22666 -139.14807 18794 -141.06984 81948 -142.0777 76202 -142.44109 34112 -142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.08551 38967 -143.43953 51866 -143.94353 340929 -143.97614 72716 -144.44514 46383 -144.94211 144260 -145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" -145.9406 28796 -146.015 76949 -152.06201 48449 -153.06979 136820 -154.07768 69625 -155.08545 297950 -155.97609 71136 -156.09331 114348 -157.97299 19890 -159.92555 45353 -160.92375 75938 -161.13242 69707 -161.92256 41453 -163.14806 73260 -165.06982 202704 -166.07768 42634 -167.08545 180807 -168.09332 101610 -169.10109 694668 -170.10445 142134 -171.11673 137438 -172.12012 37279 -175.14801 19825 -176.1559 41599 -177.16371 40634 -177.91374 268655 -178.4154 33808 -178.91226 133436 -179.08537 136058 -179.41383 55105 -179.9108 389281 -179.97592 55102 -180.09329 54353 -180.41243 54955 -180.9093 118996 -180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.10103 173318 -181.90784 46311 -181.97322 32086 -182.10889 26317 -183.11674 509802 -184.12009 112250 -185.13236 114292 -186.13968 44449 -190.07767 38556 -190.1676 838155 -191.08545 36612 -191.93405 26531 -192.09316 50704 -193.10114 94748 -194.10898 45548 -195.11673 140457 -196.12471 36203 -197.13242 189802 -198.14021 94421 -199.14803 309461 -200.15596 67829 -201.9135 18047 -202.07768 40823 -204.0936 23267 -204.18263 31164 -205.10114 38498 -206.10875 19955 -207.03236 17913 -207.11673 43039 -208.12474 18393 -209.13246 129910 -210.14047 54762 -211.14809 58460 -212.15631 77031 -212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" -213.16371 56287 -213.88113 124056 -214.87974 172048 -214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" -215.87808 71574 -215.9529 59279 -216.87677 68912 -216.9563 36497 -217.94988 58482 -219.11687 23550 -223.14807 57316 -225.16374 380851 -225.91385 40933 -226.16644 257027 -227.91077 28757 -237.16376 64700 -238.87959 33329 -239.17947 65950 -242.19777 29644 -246.23451 71985 -247.23737 18423 -249.91377 86295 -250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" -251.91103 49901 -253.19513 55496 -254.19795 42747 -254.91574 34386 -268.93234 20059 -269.22073 162034 -273.84891 33886 -279.21063 17843 -281.22656 199358 -285.89044 327277 -286.89383 91979 -287.88751 446306 -288.89069 98325 -289.88458 218972 -290.88803 46692 -291.88196 88833 -297.84799 24849 -307.24197 18507 -309.2576 426501 -310.26044 145286 -319.85141 36596 -320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5" -321.8486 71800 -322.85638 22803 -323.86307 65387 -324.85339 105331 -326.85062 40742 -335.27301 18607 -337.289 201784 -349.28839 22541 -355.82809 488848 -356.83151 100301 -357.82507 883249 -358.8284 162227 -359.82217 650631 -360.82538 156822 -361.81924 183510 -362.82257 55454 -363.81616 99003 -365.3201 290424 -390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True" -392.79419 133375 -393.80002 18889 -394.79114 104713 -395.79706 44485 -396.7883 92216 -398.78491 32389 -410.39124 19141 -425.76611 184224 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" -426.76935 75381 -427.76276 1402259 -428.76608 195587 -429.75974 1711690 -430.763 57542 -431.75684 1092960 -432.76032 145693 -433.7536 243125 -434.75699 52471 -435.75064 35264 - -NAME: Mirex -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2586.7 -PRECURSORMZ: 512.64551 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10Cl12 -INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N -INCHI: -SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 86 -94.96834 231901 -95.96679 126761 -105.93711 88933 -112.45268 97699 -113.45122 98670 -116.90597 399267 -117.93709 138020 -118.90304 580398 -118.9683 136787 -119.93417 90483 -119.99946 233471 -120.90007 142332 -129.93716 356842 -130.93568 199256 -131.93417 280617 -140.90594 594941 -141.93713 197128 -142.903 667466 -143.93416 130109 -144.90006 189489 -148.42004 95552 -153.93707 143383 -154.90294 69390 -155.93411 101282 -164.90588 445254 -165.90451 473129 -166.90294 536820 -167.93407 228847 -168.89995 111627 -189.937 273924 -190.90289 100238 -191.93407 207119 -200.88251 362528 -201.87181 178565 -202.87959 338494 -204.87663 103317 -224.90591 108962 -226.90298 92047 -234.84367 2962400 -235.84578 277015 -236.84068 4542710 -237.84392 421664 -238.83771 3008444 -239.83984 258351 -240.83473 892376 -241.83685 72354 -242.8318 147848 -259.87488 300924 -260.84091 91831 -261.87189 402656 -262.83816 73682 -263.86905 199623 -269.81265 3570182 -270.81592 217905 -271.80963 6830630 -272.81296 429664 -273.80661 5130262 -274.80994 336036 -275.80356 2275102 -276.80682 131951 -277.80063 467431 -282.8436 93393 -284.84073 154617 -286.83789 109277 -297.8486 86899 -305.81241 95847 -307.80951 189381 -309.80652 126769 -329.81238 420944 -331.80939 882280 -332.81229 84265 -333.80643 707434 -335.8035 295819 -337.80054 70572 -352.78116 122592 -354.77832 285214 -356.77527 218370 -358.77249 131841 -366.77832 115510 -367.78613 103137 -368.77554 118290 -369.78293 97713 -399.75009 121119 -401.74728 326085 -403.74429 358929 -405.7413 227519 - - -NAME: beta-Hexachlorocyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1775.6 -PRECURSORMZ: 271.0274 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H6Cl6 -INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N -INCHI: -SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 69 -72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.9761 96051 -84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.97314 88069 -86.98103 359906 -86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99665 169236 -95.9528 306359 -97.94987 198817 -98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.99669 93585 -108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -109.96398 100678 -110.95768 2025179 -110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -112.00742 248136 -112.9547 428432 -112.99661 137486 -120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.96844 259760 -122.95764 421029 -123.96552 163100 -126.99449 126847 -128.00233 110454 -129.0101 226107 -132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.96843 107178 -134.95766 307984 -136.97328 85105 -139.00572 349256 -141.00276 117920 -142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" -144.91866 404889 -145.96838 1290939 -146.9157 151827 -146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" -147.96541 823903 -148.97325 489367 -149.96242 142266 -155.92937 224069 -156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" -157.92648 228874 -158.9343 82047 -162.97112 98488 -168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" -170.93431 86533 -172.96669 930803 -174.96376 551988 -176.96089 93954 -179.92955 86736 -180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" -181.94054 631383 -182.93419 7765628 -183.93758 506364 -184.93121 2517101 -185.93463 164683 -186.92825 261587 -216.91392 3001600 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" -217.91725 269600 -218.91092 3878263 -219.91429 286021 -220.90796 1933846 -221.91126 132336 -222.90498 416786 - -NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1732.4 -PRECURSORMZ: 281.05096 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H6Cl6 -INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N -INCHI: -SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.981 417274 -86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99664 136765 -91.05422 141238 -93.0335 138418 -95.95278 331149 -97.94984 194848 -98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95766 1887936 -110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -112.0074 320416 -112.95468 384484 -120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.96836 235192 -122.95761 529711 -126.99446 199962 -128.00227 215272 -129.0101 309819 -132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.96838 129866 -134.95761 296741 -139.00569 506250 -141.00273 159056 -142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" -144.91866 470445 -145.96834 1843600 -146.95738 229861 -146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" -147.96538 1286384 -148.97322 400014 -149.96245 225706 -155.92934 537858 -157.92641 531812 -159.92339 157520 -162.97104 179670 -172.96664 1385287 -174.9637 858189 -176.96086 131355 -179.92934 137941 -180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" -181.94046 970679 -182.93413 12281422 -183.93747 776387 -184.93117 3885810 -185.93452 272499 -186.92819 359296 -215.90608 134866 -216.91385 3267066 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" -217.90314 424734 -218.91086 4126228 -219.91422 304314 -220.9079 2064129 -221.91126 140613 -222.90491 459059 - -NAME: Lindane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1798 -PRECURSORMZ: 281.05078 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H6Cl6 -INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N -INCHI: -SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.981 343059 -86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99662 143638 -93.03351 162118 -95.04912 101671 -95.95278 318129 -97.94984 188959 -98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -110.95764 1817828 -110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -112.00736 345511 -112.95464 433826 -112.99654 200756 -120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.96833 230116 -122.9576 476719 -123.96544 138736 -126.99448 167405 -128.00226 153590 -129.01007 358017 -132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.96841 103966 -134.95764 253360 -139.00568 578669 -141.0027 190310 -142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" -144.91862 383260 -144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" -145.96832 1566089 -146.95738 176457 -146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" -147.96536 1044378 -148.97318 611728 -149.96242 189060 -155.92929 436670 -156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" -157.92636 445280 -158.9342 106663 -159.9234 123390 -162.97105 132617 -172.96664 1083530 -174.9637 670213 -179.92938 105015 -180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" -181.94046 798400 -182.93411 9692896 -183.93745 680038 -184.93114 3163616 -185.93451 205882 -186.92819 316104 -215.90605 329321 -216.91383 2616866 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" -217.90306 588985 -218.91086 3429776 -219.91414 418581 -220.9079 1628241 -221.91106 141636 -222.90492 363600 - -NAME: delta-Hexachlorocyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1842.6 -PRECURSORMZ: 281.05093 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H6Cl6 -INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N -INCHI: -SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.9761 81808 -84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.98099 275758 -86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.9966 125559 -95.95277 237072 -97.94983 124336 -98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95763 1228166 -110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -112.00737 242137 -112.95466 285821 -112.99653 120468 -120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.96838 177990 -122.95759 395447 -123.96545 109075 -126.9945 130020 -128.00226 120090 -129.01009 229560 -131.08551 86136 -132.09331 286660 -132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.9576 175381 -139.00566 284244 -141.0027 97317 -142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" -144.91859 316056 -145.96832 1107286 -146.95737 134826 -146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" -147.96533 788565 -148.97316 351841 -149.04472 106503 -149.96242 145401 -155.92929 310095 -156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" -157.92638 310487 -159.92337 99730 -162.97104 103588 -172.96663 731409 -174.96368 513795 -179.92935 90047 -180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" -181.94044 604221 -182.93413 7615834 -183.93747 530051 -184.93115 2379905 -185.93456 150188 -186.92816 261535 -215.90605 242267 -216.91385 2368914 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" -217.90308 446416 -218.91084 2981816 -219.91418 321257 -220.9079 1422470 -221.91119 116297 -222.90492 315058 - -NAME: epsilon-Hexachlorocyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1865.9 -PRECURSORMZ: 281.05087 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H6Cl6 -INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N -INCHI: -SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -81.06989 152702 -82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.98101 283576 -86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99663 125194 -91.05424 106450 -93.06989 158446 -95.08552 100721 -95.9528 233464 -97.94984 143632 -98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -105.06988 296837 -108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95767 1247905 -110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -112.00739 221602 -112.95469 275146 -112.99657 128338 -120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.96841 174392 -122.95764 459008 -123.96548 95208 -126.99451 163314 -128.00226 160616 -129.0101 267281 -132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.95764 169142 -139.00571 368698 -141.00276 121188 -142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" -144.91867 401776 -144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" -145.96837 1567280 -146.95738 171615 -146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" -147.96539 1041368 -148.97316 376093 -149.96248 177884 -155.92934 407584 -157.92642 407006 -159.92348 130633 -162.97107 132921 -172.96669 1120919 -174.96374 678249 -176.96088 94831 -179.92947 145486 -180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" -181.94051 719388 -182.93417 8633910 -183.9375 609149 -184.9312 2783688 -185.93459 191050 -186.92824 299606 -215.9061 371951 -216.9139 1742588 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" -217.90309 565640 -218.91093 2216978 -219.90021 362516 -220.90796 1072220 -221.91115 116501 -222.90498 216193 - -NAME: Pentachlorobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1554.6 -PRECURSORMZ: 247.85138 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6HCl5 -INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.04676 364776 -83.9761 512048 -88.9566 338761 -89.95515 291683 -94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97608 393485 -105.9371 341048 -106.93564 482397 -107.97605 3027434 -108.97946 331676 -109.97312 1002613 -117.93704 980587 -119.9341 638600 -123.92545 374543 -124.92394 502738 -125.92247 345898 -130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -141.93704 1531404 -142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" -143.93408 1129393 -144.94188 1369258 -158.93973 314515 -166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" -168.91855 400213 -176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" -177.91357 1846280 -178.9028 1333999 -179.9106 1770860 -180.89984 516547 -181.90764 582234 -195.92409 324503 -197.92116 242608 -212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" -213.87181 480949 -214.87953 2892730 -215.88255 382112 -216.87657 1383853 -218.87372 314371 -240.88866 2019893 -242.88576 2530689 -244.88281 1256784 -246.8799 262926 -247.85138 14920448 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" -248.85472 985790 -249.84834 23894644 -250.8517 1550090 -251.84531 15203124 -252.84865 896086 -253.84238 4936534 -254.84575 305542 -255.83942 769271 - -NAME: Hexachlorobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1744.5 -PRECURSORMZ: 281.81253 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6Cl6 -INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl" -71.08552 382184 -75.02605 1021127 -87.04404 610367 -88.45273 156594 -89.03851 155843 -94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -96.98398 331128 -105.93717 655143 -106.93568 804273 -107.93418 431393 -117.9371 752050 -119.93417 461349 -129.9371 239527 -131.93419 184843 -140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -141.9371 3602775 -142.90298 778037 -143.93411 2203985 -144.93742 252052 -145.93115 332172 -164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" -166.90286 191535 -176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" -178.90289 1562723 -180.89992 497093 -197.13231 210614 -211.87474 2434128 -213.87176 3006915 -214.87502 194827 -215.86882 1516281 -217.86581 327010 -246.84361 2669540 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" -248.84064 4360202 -249.84308 271439 -250.83769 2734454 -252.8347 890719 -274.84982 224693 -276.84674 342538 -278.84402 236546 -281.81253 7820156 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" -282.81589 506675 -283.80948 15203980 -284.81287 989666 -285.80646 12114351 -286.80984 798560 -287.8035 5219412 -288.80692 310973 -289.80057 1266524 -291.79761 166467 - -NAME: 2,4'-Dichlorodiphenyldichloroethylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2107.7 -PRECURSORMZ: 315.93729 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H8Cl4 -INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N -INCHI: -SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 53 -74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -98.01513 347713 -99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -105.01131 1108692 -105.51301 175727 -106.00983 330483 -109.99178 325102 -110.99029 245844 -121.99178 507204 -122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.99815 218896 -125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -139.98009 224579 -140.97861 232773 -149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04634 514923 -163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -169.96837 260238 -171.96541 191752 -174.04633 1201023 -175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06526 617277 -193.06473 292976 -199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" -210.02303 1979445 -211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" -212.02004 633392 -213.02798 194279 -244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" -245.99974 16682564 -247.00301 2590782 -247.99667 10858925 -248.99998 1604505 -249.99373 1826956 -250.99702 254898 -279.96072 392015 -280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" -281.95779 408405 -282.96579 791907 -284.96292 237202 -315.93729 2722342 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" -316.94058 387267 -317.9343 3443356 -318.93765 500840 -319.9313 1639326 -320.93466 240583 -321.92834 344672 - -NAME: 2,4'-Dichlorodiphenyldichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2185.6 -PRECURSORMZ: 301.05832 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10Cl4 -INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N -INCHI: -SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -73.04679 131354 -74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -81.52684 168585 -87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -96.03378 185607 -98.01511 114628 -99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -136.00738 306702 -137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00444 170033 -139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -149.04478 232713 -151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06187 171356 -163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06189 715588 -165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.0731 892465 -174.04626 200568 -176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08101 167836 -199.03073 3164483 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" -200.0386 2224420 -201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" -202.03563 809119 -203.039 130910 -212.03862 1373955 -213.04192 258939 -214.03564 441187 -225.04282 242563 -227.03664 199273 -235.00748 11147123 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.01079 1229978 -237.00444 7034778 -238.00777 782476 -239.00148 1067891 -239.09473 170807 -245.99968 129434 -247.99655 148575 -299.06155 178785 - -NAME: 2,4'-Dichlorodiphenyltrichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2336.2 -PRECURSORMZ: 321.92813 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9Cl5 -INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -81.52686 99307 -87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -95.08556 54098 -96.03386 84142 -98.01511 73628 -99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -105.01132 139916 -106.00983 68583 -122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -136.00743 264563 -137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -138.00446 122629 -139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -149.0448 101467 -150.04646 108714 -151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -162.04633 55993 -163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06194 426916 -165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07317 423620 -169.96838 74595 -170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" -171.96542 60952 -172.97319 85674 -174.04628 144912 -175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06525 219859 -178.07756 124331 -193.0648 55929 -199.03081 961054 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" -200.03867 842271 -201.02788 433569 -202.03577 280363 -203.0389 58632 -210.02304 143105 -211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" -211.06042 88326 -212.0387 982343 -213.04192 164529 -214.03571 299552 -232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2" -235.00755 5386767 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.01086 745878 -237.00452 3435183 -238.00786 476798 -239.00159 583055 -240.00508 74517 -245.9997 865812 -247.00273 174524 -247.99672 583312 -248.99971 114885 -249.99384 103538 -280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" -281.97662 202429 -282.96576 137895 -283.97366 175790 -284.9628 60788 -285.97092 53943 -315.93722 135226 -317.93433 160217 -319.9313 74795 - - -NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2339.3 -PRECURSORMZ: 319.89587 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O2 -INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -70.07767 2036 -77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.07768 3058 -83.97614 6197 -84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -92.06209 4710 -96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.98249 7298 -99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -104.06208 6710 -105.06992 5648 -106.07769 2621 -109.10122 2898 -112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" -114.97585 3986 -115.05426 5949 -121.0647 23604 -124.03071 3694 -131.08556 4713 -146.07253 2568 -150.04442 6189 -157.10101 2073 -157.99173 5469 -159.94757 9133 -160.94627 7867 -166.07744 4011 -167.05536 4300 -169.03456 3674 -173.13238 2633 -184.08829 6706 -192.98012 2529 -193.96837 54233 -194.9959 2409 -195.96542 39275 -196.97511 4054 -197.13187 2283 -207.03224 3611 -207.10199 3165 -208.03175 2517 -220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O" -225.04289 13755 -227.92934 4071 -228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3" -230.93425 12714 -230.9808 2425 -239.17924 2598 -256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" -257.93555 8501 -258.92932 44747 -260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" -262.92346 2084 -268.97861 2141 -282.05096 2501 -283.03036 2806 -284.92712 22368 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" -286.92426 21218 -288.92075 6964 -319.89587 68609 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" -320.89963 19553 -321.89291 201528 -322.89581 15220 -323.88989 78287 -324.89316 4390 -325.88702 5397 -356.07016 17772 -400.98398 2025 - -NAME: 2,4,4'-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1905.2 -PRECURSORMZ: 255.96072 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" -85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00346 162225 -93.01131 624346 -94.00983 177287 -98.01511 348515 -99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -109.99179 509319 -110.99031 437917 -122.01505 173550 -123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03074 121914 -125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04633 2123600 -151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.05743 136887 -160.00731 174886 -169.0647 381472 -179.06027 251090 -184.00728 147058 -185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True" -186.02295 7140482 -187.02626 968763 -188.01996 2351637 -189.0233 237938 -219.98402 467887 -220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" -221.98102 380332 -222.98904 230166 -255.96072 10793160 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" -256.96405 1401491 -257.9577 10422625 -258.96109 1264260 -259.95474 3346546 -260.95807 411088 -261.95181 365239 - -NAME: 2,2',4,5,5'-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2135 -PRECURSORMZ: 323.88284 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 81 -73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.04685 53340 -73.51125 59996 -74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -91.49956 51376 -92.0035 259166 -92.5052 52327 -93.00208 85932 -96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01518 260689 -99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.9762 83899 -108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.98254 309832 -110.98106 104312 -119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01511 204103 -123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -126.97234 511145 -127.97086 576667 -128.4725 63082 -128.96938 164455 -131.9762 63983 -137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -143.95284 77054 -144.45683 45391 -144.95134 157259 -145.45546 54036 -146.01509 188732 -147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03073 179377 -149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -157.99167 61544 -161.94116 68060 -162.93964 75797 -163.9382 67183 -181.99173 80837 -182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00738 1189237 -184.9966 49662 -185.01071 197139 -186.0044 413810 -187.00778 48114 -193.96841 54801 -205.92654 60721 -217.96851 416228 -218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" -219.96552 305748 -220.97353 187740 -221.96256 73169 -236.98686 72373 -238.98399 48982 -246.9825 79209 -253.94518 3888313 -254.94844 421478 -255.94218 3700773 -256.9455 395366 -257.93924 1194810 -258.9426 90453 -259.93628 133179 -287.90637 54496 -288.91412 1152832 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" -289.91681 180443 -290.91113 1581260 -291.91388 164712 -292.9082 700410 -293.91098 62132 -294.90521 164324 -323.88284 2519352 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" -324.8862 253157 -325.87982 4484672 -326.88315 453855 -327.8768 2812167 -328.88016 331733 -329.87387 899687 -330.87717 113344 -331.87085 152004 - -NAME: 2,3',4,4',5-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2262.5 -PRECURSORMZ: 323.88257 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -92.00343 189857 -93.00198 69927 -98.01509 182582 -99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97611 56733 -108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.98245 208258 -122.015 124258 -123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -126.97224 372193 -127.47389 58260 -127.97074 327513 -128.96925 78844 -132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -143.95276 68973 -144.9512 101142 -146.01497 87971 -147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03061 117157 -149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -162.93951 64638 -181.99155 57645 -182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00722 833968 -185.01054 166521 -186.00423 268578 -203.92932 79849 -205.92633 77316 -217.96829 343836 -218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" -219.96532 244678 -220.97337 115430 -221.96231 54197 -236.98679 89669 -246.98233 69443 -253.94498 2202976 -254.94827 311280 -255.94197 1979242 -256.94528 280347 -257.93903 611890 -258.94235 83724 -259.93622 52433 -287.90594 47028 -289.90302 131453 -290.91144 53359 -291.91907 91471 -323.88257 2916298 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" -324.88596 383362 -325.87955 4664260 -326.88287 585781 -327.87649 2744785 -328.87982 371195 -329.87357 928666 -330.8768 124664 -331.87054 133304 - -NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2356.3 -PRECURSORMZ: 357.84372 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 94 -73.04677 37322 -74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97615 65446 -85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49171 37211 -91.05424 37488 -91.49025 34765 -98.01511 172025 -107.97614 49246 -108.48 59586 -108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.47859 71962 -109.98247 259236 -119.97612 55278 -120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" -121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01503 147119 -123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -125.96446 166625 -126.96297 137117 -127.96152 53454 -131.97612 90947 -132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -143.95274 477648 -144.45442 39984 -144.95125 623040 -144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" -145.45291 63006 -145.94977 266997 -146.015 149023 -146.45143 35546 -146.94829 47659 -147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03059 101898 -149.04475 43584 -156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -157.99165 61243 -161.43738 36083 -161.93176 63881 -162.43587 58508 -170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" -179.92001 102524 -180.91856 121919 -180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.91713 37788 -181.99161 246728 -182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -183.98871 96091 -184.99641 39095 -203.92938 41978 -204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4" -215.95274 40255 -216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.96837 1054255 -218.97166 204929 -219.96539 671639 -220.96874 80982 -221.96242 111605 -225.0428 37277 -227.92924 48760 -229.92635 43381 -237.89034 38952 -239.8875 62659 -251.92935 229459 -252.93759 212847 -253.92645 220901 -254.93457 204139 -256.93176 63527 -287.9061 2293216 -288.90939 308496 -289.90311 2906178 -290.90637 378323 -291.90015 1211029 -292.90338 182757 -293.89722 304835 -294.90036 38263 -322.87479 486244 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" -323.87903 84400 -324.87183 781733 -325.87616 58304 -326.86887 491506 -327.87302 57032 -328.86588 149591 -357.84372 1755078 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" -358.84705 227966 -359.84067 3308778 -360.84402 427879 -361.83768 2589457 -362.8411 338154 -363.83466 1091533 -364.83798 147240 -365.8316 254076 - -NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2293.5 -PRECURSORMZ: 367.8283 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 118 -73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.04681 57476 -73.5112 29476 -74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97617 56218 -85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49173 44002 -90.99567 32472 -91.05427 27277 -91.49959 30919 -96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01512 133004 -99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97611 84343 -108.48003 50116 -108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.48566 54479 -109.9825 215494 -110.98105 61171 -119.97614 49388 -120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" -121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01508 119989 -123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -125.96448 145901 -126.96298 139985 -127.96149 45906 -131.97614 77638 -132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97311 43869 -134.98088 36438 -137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -143.95279 426571 -144.45441 46231 -144.95128 518072 -144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" -145.45294 59909 -145.9498 375499 -146.01502 146001 -146.4514 27963 -146.94827 51493 -147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03067 82838 -149.04477 38976 -155.97597 38072 -156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -157.99165 46142 -160.93318 31362 -161.43715 39863 -161.9317 55568 -162.43587 60388 -162.93028 40911 -163.43442 39603 -168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" -170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" -178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" -179.9201 61517 -180.91866 105500 -180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.91719 31389 -181.99167 171559 -182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -183.98871 80929 -184.99661 45156 -191.95267 32998 -193.94952 25740 -201.01007 28268 -203.92946 46036 -204.91864 27706 -205.92651 44218 -215.9528 32365 -216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.96841 914005 -218.97163 174850 -219.96542 573949 -220.96875 82699 -221.96249 94643 -225.04279 34534 -227.9294 34191 -229.92654 34162 -234.97116 27562 -237.8904 26616 -239.88756 32340 -251.92949 188559 -252.93764 185949 -253.9265 225013 -254.93463 178664 -255.92358 91846 -256.93185 63653 -270.94806 36967 -272.94516 26749 -280.94339 29758 -287.90616 1931071 -288.90942 262630 -289.90314 2492554 -290.90637 318058 -291.90021 1180105 -292.90341 148383 -293.89728 267800 -294.90008 29057 -322.87488 566478 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" -323.87881 99462 -324.87186 932705 -325.87595 121902 -326.8689 579577 -327.87176 72427 -328.86597 185670 -330.86307 28803 -357.84375 1294426 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" -358.84711 162895 -359.84073 2498988 -360.84415 310415 -361.83774 1928409 -362.8411 245951 -363.83472 820674 -364.83807 103641 -365.8316 195654 - -NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2504.8 -PRECURSORMZ: 391.80481 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 122 -73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.0468 39971 -74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97613 42210 -85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98776 40502 -90.49173 45364 -90.99559 27944 -91.05424 30969 -95.9761 22043 -97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01511 61238 -106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.47217 27740 -107.97608 102915 -108.47995 57727 -108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.0151 58007 -117.9371 21693 -119.9761 44531 -119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01507 72476 -125.46052 34042 -125.96443 203426 -126.45897 55841 -126.96295 200972 -127.46461 34183 -127.96147 56168 -130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.9761 86933 -132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97319 34141 -141.9371 26207 -142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.94345 129582 -143.976 29648 -144.94194 57527 -146.01498 170141 -147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -155.97597 41708 -156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -157.97296 26358 -160.93321 275102 -161.43491 39307 -161.93175 455646 -162.43341 49854 -162.93027 222075 -163.43188 35040 -163.92874 87935 -166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" -167.9761 40242 -168.94196 23075 -178.41779 25465 -178.91216 42363 -179.41618 34941 -179.91072 44525 -179.97597 100996 -180.41473 45014 -180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.99155 179822 -182.99496 33027 -191.95273 42602 -193.94974 25912 -195.9019 31066 -196.90054 74280 -197.89903 56754 -198.89754 38073 -203.92952 26883 -204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" -206.9763 20614 -214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3" -215.95273 137657 -216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.94974 119056 -218.95775 78085 -219.94693 30079 -237.8904 20626 -251.92937 726661 -252.93256 139554 -253.92639 717337 -254.92966 96889 -255.92346 195870 -256.92676 31453 -261.89026 21240 -263.88751 32346 -285.89047 103154 -286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" -287.88745 151855 -288.89545 191413 -289.88464 85894 -290.89255 94385 -291.90131 37011 -321.86694 1209727 -322.87012 160656 -323.86392 1933824 -324.8671 247500 -325.86096 1138098 -326.8641 153575 -327.85797 360189 -328.86121 50951 -329.85492 25574 -356.83578 309802 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" -357.84088 47489 -358.83282 517099 -359.83777 90974 -360.82986 440087 -361.83398 69329 -362.82694 180250 -363.83026 22548 -364.82376 28817 -391.80481 803866 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" -392.80817 104528 -393.80167 1690056 -394.80502 232676 -395.79871 1517478 -396.80212 216255 -397.79572 817244 -398.79916 119227 -399.79269 220494 - -NAME: 2,2',5,5'-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1967.4 -PRECURSORMZ: 289.92169 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 70 -72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.0468 80242 -74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00343 567988 -92.50509 85530 -93.00199 198648 -96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01507 404479 -99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.51041 78043 -108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99176 853173 -110.49343 97244 -110.99026 579734 -111.98881 85321 -122.01504 252879 -123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.0307 133618 -126.97225 267640 -127.47623 73300 -127.97077 254758 -128.4747 72290 -128.96934 80746 -135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.95906 116038 -146.01498 100325 -146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" -147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03059 135381 -149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04626 1694279 -151.04958 235049 -158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" -160.00728 74173 -169.96825 89886 -184.00725 795416 -185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" -186.00429 337156 -187.01213 154308 -193.96826 82187 -203.02562 305147 -205.02272 95630 -213.02127 202593 -219.98395 7135788 -220.98724 927331 -221.98093 4612360 -222.98428 591045 -223.97798 763507 -224.98137 92759 -253.94502 129445 -254.95282 3046484 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" -255.95593 477836 -256.94983 2943332 -257.95288 384284 -258.94696 913976 -259.94989 106619 -260.94409 100056 -289.92169 4850866 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" -290.92505 625450 -291.91867 6226534 -292.92203 807667 -293.91571 2993889 -294.91898 378662 -295.91266 648459 -296.91586 79360 - - -NAME: 2,3',4,6-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1958 -PRECURSORMZ: 289.92172 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 61 -74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00343 345697 -93.00201 111447 -96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01508 239063 -99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.99177 414078 -110.99027 278224 -111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -121.02834 84986 -122.01504 148529 -123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03072 54174 -126.97225 181145 -127.47397 57521 -127.97076 165187 -128.9693 58802 -146.015 98418 -147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -147.06548 86753 -148.03066 69753 -149.02322 1010868 -150.04628 971692 -151.04956 137323 -160.0072 56012 -177.09088 57300 -182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00726 527912 -185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" -186.00426 222024 -187.01215 91797 -193.9682 60086 -203.02564 159382 -205.02277 57946 -205.08565 57595 -213.02129 110882 -218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" -219.98398 3719134 -220.98724 579427 -221.98097 2286110 -222.98425 322337 -223.97798 390997 -253.94499 148375 -254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" -255.94209 187557 -256.94998 349915 -257.9393 94393 -258.94702 103314 -289.92172 4329966 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" -290.92511 612410 -291.9187 5407150 -292.92203 783945 -293.91571 2553950 -294.91888 377218 -295.91263 535235 -296.91598 73875 - -NAME: 2,3',5',6-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1964.7 -PRECURSORMZ: 289.92172 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -92.00343 10022139 -93.00198 3206603 -98.01509 7002333 -99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99176 9472445 -110.99026 7249389 -122.01502 2568782 -123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -126.97224 4695100 -127.47616 1590950 -127.97076 4936486 -128.47467 1699812 -144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" -146.01492 1600908 -146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" -147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03066 2657064 -149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04626 28800946 -151.04962 2782250 -169.96837 1575990 -184.00726 15267581 -185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" -186.0043 6247950 -187.01201 3361732 -203.02566 2998792 -219.98396 114490120 -220.98727 15845796 -221.98094 75084184 -222.98424 10050279 -223.97798 12443963 -224.98134 1557077 -253.94496 3163522 -254.9529 17607464 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" -255.94205 5443356 -256.94998 17173664 -257.95276 3018352 -258.94696 5393340 -289.92172 122066280 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" -290.92508 15353658 -291.9187 154295952 -292.92203 20451212 -293.91568 61936836 -294.91894 9001801 -295.91263 11631765 -296.91598 1904012 - -NAME: 2,2',3,4',5-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2134.2 -PRECURSORMZ: 323.88272 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 89 -73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5112 828937 -74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -83.97614 948542 -85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -91.49956 828504 -92.00346 4153861 -92.50514 619015 -93.00204 1172871 -96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01511 3613357 -99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97612 1159370 -108.98399 5734263 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.48568 742034 -109.98249 4221164 -110.981 1390199 -119.97619 789206 -120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" -122.01507 3084588 -123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03074 616613 -126.97229 8263970 -127.47397 1095289 -127.9708 8049811 -128.47246 890525 -128.96932 2529931 -131.97607 880075 -132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -134.01502 785739 -134.981 694237 -137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -143.95277 1944843 -144.45679 667913 -144.95129 2619597 -145.45532 834756 -145.94984 1074221 -146.01508 3121011 -147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03067 2710110 -149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -157.99167 883768 -158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" -162.93959 939836 -163.93811 645968 -181.99165 1207834 -182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00729 18871096 -185.01062 3407926 -186.00435 6227024 -187.00768 727016 -193.96832 875071 -205.92641 584848 -217.96838 6022010 -218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" -219.96542 4627166 -220.97346 3082795 -221.96242 1099147 -222.97046 618837 -236.98692 1136109 -238.98372 682602 -246.98245 1204291 -248.97952 815047 -253.94508 57280164 -254.94836 7761293 -255.94206 55440044 -256.9454 7009622 -257.93912 17478932 -258.94244 2150148 -259.93622 2007112 -287.90591 785468 -288.914 23386100 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" -289.9169 3832980 -290.91101 29685224 -291.91394 4005193 -292.90805 14183492 -293.9111 1775306 -294.90497 2984590 -323.88272 35021692 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" -324.88605 4293714 -325.87967 55625832 -326.883 7154100 -327.87665 34696428 -328.87997 4499654 -329.87372 11441034 -330.87711 1418243 -331.87076 1811195 - -NAME: 2,3,3',4,5-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2258.7 -PRECURSORMZ: 323.88266 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -92.00344 3230023 -93.00199 968051 -98.01511 2377935 -99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97609 1234356 -108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.98248 3404975 -122.01504 2039627 -123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -126.97226 5951016 -127.97076 5522212 -128.47243 704096 -128.96927 1830038 -131.97609 1113315 -132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -143.95276 2042551 -144.95128 2883706 -145.94977 1107744 -146.01503 2175366 -147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03064 1605556 -149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00726 15100134 -184.99654 711499 -185.0106 2250271 -186.00429 4730404 -193.9682 768854 -217.96837 5214658 -218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" -219.96535 4231638 -220.9735 2006493 -236.98671 956661 -246.98244 932084 -253.94501 38403068 -254.9483 5545256 -255.94203 36823152 -256.94534 3474397 -257.93909 11322146 -258.94244 1595360 -259.93619 1010009 -287.9061 1353893 -288.91422 1334546 -289.90314 1845523 -290.91119 1870134 -323.88266 43504888 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" -324.88602 3190552 -325.87961 69130656 -326.88296 5999174 -327.87656 43809764 -328.87994 5217890 -329.87363 13903349 -330.87698 1536312 -331.87064 2172725 - -NAME: 3,3',4,5,5'-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2316.2 -PRECURSORMZ: 323.88278 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97617 860068 -85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -92.00346 3116206 -93.00201 1008347 -98.01513 2732094 -99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97613 934995 -108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.9825 3377600 -110.98101 1075884 -122.0151 1821010 -123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -126.9723 6111749 -127.47396 862206 -127.97081 5795984 -128.96933 1829834 -132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -143.95281 1700985 -144.95132 2217990 -145.94981 882647 -146.01504 1415864 -147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03068 1831282 -149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -162.93965 883833 -181.99164 899784 -182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -184.00734 13264301 -185.01067 2448793 -186.00436 4226800 -217.96843 5755302 -218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" -219.96545 4241614 -220.97359 2342590 -221.96252 1004010 -236.98683 1022114 -246.98244 1003759 -253.9451 34761116 -254.94846 4932495 -255.94211 33294622 -256.94546 4374900 -257.93915 10524256 -258.9426 1364412 -259.93628 1144513 -287.90622 1272897 -289.9032 1959947 -291.90027 1307598 -323.88278 47302104 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" -324.88611 6032019 -325.87973 75422216 -326.88306 9608936 -327.87665 47349400 -328.88004 6017132 -329.87369 15151001 -330.87704 1884597 -331.87082 2327663 - -NAME: 2,3',4,4',5',6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2305.4 -PRECURSORMZ: 357.84381 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 92 -73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.51123 663367 -74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97615 998969 -85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49174 938040 -90.99562 645830 -96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01512 2406776 -99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97614 1442993 -108.48004 1052114 -108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.48563 1050958 -109.9825 3702698 -110.98102 955794 -119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01508 2094049 -123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -125.96446 2576642 -126.96302 2626334 -127.96146 787590 -131.97607 1444228 -132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97305 811757 -134.98096 660191 -143.95281 6949772 -144.45444 783555 -144.95129 8602262 -145.45294 1003153 -145.94981 6544343 -146.015 2706630 -146.94833 1072226 -147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03064 1428140 -157.99167 880584 -161.43727 1004084 -161.93185 812571 -162.43571 1630895 -162.93036 647704 -163.43433 1031423 -168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" -179.9201 936038 -180.91864 1703436 -180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.99162 3164480 -182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -183.98872 1449937 -184.99651 991955 -203.92941 801798 -205.92648 847739 -215.9528 576653 -216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.96841 15290175 -218.95776 1132590 -218.97171 3016501 -219.96544 9521972 -220.96875 1373041 -221.96251 1576848 -227.92937 662560 -229.92647 597331 -251.92946 3722046 -252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" -253.92647 4167814 -254.9346 3586176 -255.92349 1614014 -256.9317 1169147 -287.90616 31820882 -288.90948 4399560 -289.90314 40485136 -290.90652 5437886 -291.90018 19605134 -292.9035 2509861 -293.89728 4191456 -322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" -323.86426 1060358 -324.87192 4496002 -325.88031 1103428 -326.86893 2946534 -328.86588 924025 -357.84381 29869508 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" -358.84717 3866049 -359.84076 57028544 -360.84412 7236262 -361.83771 44783812 -362.84116 5676280 -363.83475 18634246 -364.83789 2427742 -365.8316 4302496 -366.83496 572278 - -NAME: 2,3,3',4,5,6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2357.8 -PRECURSORMZ: 357.84369 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 104 -73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -83.97616 294491 -85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -91.49953 283128 -97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01509 281507 -99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97608 369111 -108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.48558 387763 -109.98245 1440639 -117.93705 337337 -119.9761 662423 -121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01502 771255 -125.96442 1266073 -126.4661 469269 -126.96294 1219177 -127.46696 284794 -127.96144 370956 -130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.97609 1442170 -132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97316 427863 -137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -141.93709 752446 -142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" -143.95274 3565736 -144.45436 410113 -144.95126 3051477 -145.4529 489107 -145.94975 2040617 -146.01498 660408 -146.94827 302051 -147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03061 1193733 -155.976 686115 -156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -160.9332 479063 -161.43729 318829 -161.93172 885015 -162.43593 434564 -162.93028 514086 -163.43434 281251 -165.937 240996 -166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" -178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3" -179.92006 424405 -180.91855 279969 -181.99159 636678 -182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -183.98869 498377 -184.99644 448225 -193.96831 312512 -201.91365 313873 -216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.96834 8389829 -218.95766 336845 -218.97162 1529098 -219.96535 5302854 -220.96874 812624 -221.96239 939484 -225.91354 407466 -227.91072 344461 -238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5" -250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5" -251.92937 1710636 -252.93752 1529643 -253.92641 1861917 -254.93452 1343625 -255.92345 771049 -256.93155 451566 -263.8877 253133 -273.84851 239282 -286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True" -287.90607 15321887 -288.90939 2391700 -289.90305 19137548 -290.9064 2805571 -291.90012 8967636 -292.90341 1243676 -293.89719 1968694 -294.90045 260167 -321.86688 456940 -322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True" -323.86408 1063280 -324.87186 1337288 -325.87997 909981 -326.8689 909766 -327.87738 399537 -328.86572 300288 -357.84369 12992713 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" -358.84708 1856743 -359.84064 23564186 -360.84399 3399987 -361.83758 18467184 -362.841 2580178 -363.8346 7369355 -364.83792 1125528 -365.83151 1612944 -366.83478 258171 - -NAME: 2,3,3',4',5',6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2356.1 -PRECURSORMZ: 357.84381 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 97 -73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5112 888113 -74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97616 1526535 -85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49174 1248544 -90.99564 830658 -91.49023 894521 -97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01511 3617165 -99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.9761 2254180 -108.48005 1358138 -108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.4786 1433628 -109.98252 5312850 -110.981 1364056 -119.97611 1175901 -121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01506 3341147 -123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -125.96448 4264626 -126.963 3894158 -127.96148 1312804 -131.97615 2122677 -132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97311 1194141 -134.981 1058660 -143.95281 9675491 -144.45444 1069360 -144.95131 12390048 -145.45296 1478164 -145.9498 9017158 -146.01502 3783948 -146.94832 1226440 -147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03068 2326924 -155.97601 847179 -156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -157.99176 1209532 -160.9332 1034838 -161.43747 884724 -161.93181 1728172 -162.4357 1288316 -162.93034 1094655 -163.43446 823267 -168.9418 1008663 -178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" -179.92004 2443621 -180.91858 3005291 -180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.9171 899890 -181.99164 4571687 -182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -183.98871 1973912 -184.99644 1452372 -204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" -205.92647 841973 -215.95279 1051354 -216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.9684 22377460 -218.95779 1576934 -218.97174 4294898 -219.96542 14193202 -220.96875 2031920 -221.96251 2304943 -227.92946 916763 -229.9265 891234 -251.92946 5269947 -252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" -253.92647 5806923 -254.93456 5061928 -255.92364 2290014 -256.93173 1722982 -287.90616 45088884 -288.90945 6196442 -289.90314 59052752 -290.90646 7574166 -291.90018 28169676 -292.90353 3448884 -293.89725 5903061 -322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True" -323.86414 1393039 -324.87201 5498215 -325.88 1072410 -326.86902 3467760 -328.86612 1026676 -357.84381 42607844 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" -358.84717 5473458 -359.84076 82236640 -360.84412 9960571 -361.83771 65406020 -362.8411 8307757 -363.83472 27444266 -364.83804 3473612 -365.83157 6450292 - -NAME: 2,3,3',4',5,6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2360.8 -PRECURSORMZ: 357.84372 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.51115 91322 -74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97617 98881 -85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49174 89333 -98.01509 225434 -107.9761 167810 -108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.47864 122336 -109.98246 518143 -110.98093 103489 -122.01506 144111 -125.96446 384918 -126.96297 218407 -127.9615 97388 -132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97313 114920 -134.98091 80850 -143.95276 815390 -144.95126 946592 -145.45296 135219 -145.94977 711756 -146.01497 302571 -146.94824 145203 -147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03062 155194 -155.976 94804 -156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -161.93175 198254 -179.92004 163013 -180.91862 247130 -180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.99158 243818 -182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" -215.95264 95630 -216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.96837 1874667 -219.96538 1460507 -221.96242 234049 -227.92929 97301 -251.9294 481983 -252.93759 283269 -253.92644 248543 -254.93457 392285 -255.9236 147868 -256.93167 91341 -287.9061 4360092 -289.90308 5085083 -291.90015 2231100 -292.90344 100469 -293.89719 614535 -324.87192 131577 -326.86899 86336 -357.84372 3741015 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" -358.84705 137305 -359.8407 7998616 -360.84406 219766 -361.83765 6181728 -362.84106 418871 -363.83469 2647986 -364.83792 132998 -365.8316 613472 - -NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2504.6 -PRECURSORMZ: 391.8049 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N -INCHI: -SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 111 -73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -83.97612 850771 -85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98778 744837 -90.49172 869000 -90.99555 556373 -95.9761 396846 -97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01509 1184580 -107.4722 377646 -107.97611 1843994 -108.48001 947860 -108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -109.47855 465996 -109.97317 377732 -119.97607 965078 -121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -122.01503 1032812 -125.4605 481384 -125.96442 2729466 -126.45908 832848 -126.96295 3234580 -127.46458 577505 -127.96147 1035292 -130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.97609 1901284 -132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.9731 832827 -142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.94344 3052032 -143.97606 912445 -144.94199 1849272 -145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" -146.01498 2816083 -147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -155.97592 643607 -156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" -160.93323 4261446 -161.43488 527440 -161.93172 5616810 -162.93024 4427104 -163.43192 385800 -163.92874 1136300 -166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" -167.97598 532801 -168.94173 491041 -177.9138 520576 -178.91214 776584 -179.41621 717685 -179.91071 748976 -179.97597 1560750 -180.41482 687004 -180.90932 467136 -180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.99158 2960392 -182.99484 582080 -183.98863 664792 -191.95254 463413 -195.90207 515974 -196.90053 1237884 -197.89908 1155779 -198.89745 626518 -215.9527 2484207 -216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.94972 1323736 -218.95773 1026709 -219.94688 524760 -227.9294 381561 -250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" -251.92937 11578834 -252.93257 1989226 -253.92639 11297232 -254.92964 1216110 -255.92346 3549350 -256.92673 384236 -257.9205 422028 -263.88754 408944 -285.89041 1803433 -286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" -287.88751 2580656 -288.89554 3512341 -289.88452 658130 -290.89258 1751022 -291.88159 554055 -292.8895 424499 -321.86694 17859912 -322.87021 1279525 -323.86392 30706872 -324.86725 930191 -325.86093 19753512 -326.8642 1665235 -327.858 6149699 -329.8551 1037769 -356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" -357.84363 755315 -358.83286 2486036 -360.83002 2171418 -361.83694 707133 -362.82703 994409 -391.8049 14021705 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" -392.80823 2225136 -393.8017 37165104 -395.79868 35567436 -396.80209 2538994 -397.79565 18712486 -398.79907 1073375 -399.79269 5893396 -400.79611 756458 -401.78964 1083357 - - -NAME: cis-Prallethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2097 -PRECURSORMZ: 286.00912 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H24O3 -INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -73.0468 3485 -76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False" -77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" -78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" -78.91778 2961 -79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" -80.05754 4737 -80.91573 2058 -81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07319 7959 -91.05422 23102 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" -92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" -93.06988 14246 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" -94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08552 28791 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" -102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False" -103.05421 25609 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" -104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" -105.06987 34198 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" -106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False" -107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" -108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" -109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -123.11674 131100 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12013 13878 -125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True" -128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" -134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" -135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True" -141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -147.06545 2056 -151.024 3887 -152.06171 2474 -153.0033 2716 -153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" -155.08537 1426 -168.11444 4821 -183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -192.98 1683 -193.04964 3039 -208.03142 1634 -209.01143 4096 -221.08415 2379 -265.01968 1850 -281.05096 1431 -361.02612 1588 -401.05399 2560 -415.10605 1637 -549.16034 1658 - -NAME: trans-Prallethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2102.2 -PRECURSORMZ: 299.06155 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H24O3 -INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" -78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" -78.91779 1802 -79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" -81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07321 7537 -83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" -89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True" -91.05425 21011 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" -92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" -93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" -93.94123 1736 -95.08554 30522 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" -96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False" -103.05423 21984 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" -104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" -105.0699 26431 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" -106.07321 5806 -107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" -108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" -109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -118.07763 1419 -119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -123.11678 115400 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12021 14638 -125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" -125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" -128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" -133.01358 1281 -133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" -134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" -135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -138.98785 1304 -145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -149.04478 2719 -150.04439 1243 -151.02402 1378 -151.04156 1492 -153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" -154.09404 1629 -155.08533 1206 -167.05531 1414 -168.11443 4174 -173.94962 1526 -194.99611 1534 -211.06036 3222 -221.08429 2537 -227.02205 2978 -229.00137 1221 -239.09489 2157 -281.05093 2444 -283.0304 7340 -295.10284 1200 -299.06155 2721 -327.03543 2045 -341.0874 3375 -360.02823 1600 -387.00201 1986 -490.1243 1179 - -NAME: cis-Resmethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2394.5 -PRECURSORMZ: 338.18805 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H26O3 -INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 74 -70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" -71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" -73.04678 4767 -77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" -80.91578 1887 -81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.0732 7502 -83.0855 23717 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False" -85.10119 24189 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" -86.10468 2479 -89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" -95.08553 26969 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False" -97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" -99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True" -102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" -103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" -105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" -107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -110.10897 6989 -111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" -113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True" -115.05422 47963 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" -116.05765 8746 -117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" -118.07777 2249 -121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" -123.11678 83964 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12018 9484 -125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" -127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" -127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -128.06203 177502 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" -129.06982 31044 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" -130.07781 2865 -139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" -141.06978 38413 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" -142.07774 12383 -143.08548 134305 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" -144.08881 15731 -145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" -146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" -151.02396 2692 -152.06186 2647 -153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" -155.06021 13523 -157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" -165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07332 3661 -170.07254 5459 -171.08034 39488 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" -172.08814 23004 -184.0881 2283 -191.00064 5279 -207.03218 3478 -210.01092 2131 -223.06355 3839 -239.09477 5068 -268.97839 1807 -279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O" -281.05112 4049 -285.0094 2923 -285.07959 2107 -299.06152 4915 -355.06982 4485 -359.02862 3360 - -NAME: trans-Resmethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2407.6 -PRECURSORMZ: 326.96612 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H26O3 -INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.05761 11321 -81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07323 21731 -83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True" -89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" -94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08557 69865 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" -103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" -104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False" -105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" -107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -110.10907 13938 -115.05426 157655 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" -116.05762 25247 -117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" -119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True" -121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" -121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -123.11682 327467 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12019 31329 -126.0463 7522 -127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" -128.06206 570465 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" -129.06545 101824 -139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" -141.06987 120877 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" -142.07777 39941 -143.08553 382121 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" -144.08888 54648 -145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" -146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" -147.06563 14518 -147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True" -149.04482 6220 -151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True" -152.062 14102 -153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" -155.06035 34942 -157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" -161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True" -166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False" -170.07251 10417 -171.08035 112530 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" -172.08826 62862 -203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O" -207.03226 8127 -239.09486 13133 -279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O" -285.00973 6077 -323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True" - -NAME: cis-Tetramethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2448.8 -PRECURSORMZ: 327.03519 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H25NO4 -INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" -77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91779 3265 -79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" -80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" -80.91577 6056 -82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False" -83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True" -91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06992 14017 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" -93.94128 3024 -95.08553 9494 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False" -107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" -109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.1168 10641 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -135.04404 32272 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" -153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -164.07051 278034 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" -165.07387 29044 -167.05531 3470 -183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -211.00819 4021 -211.06033 5791 -225.04283 13760 -225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4" -226.04178 4429 -227.0221 5511 -229.00142 4649 -239.09482 2864 -265.01965 3277 -266.99908 6288 -281.05106 3075 -282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2" -359.02835 3395 -360.02795 3051 - -NAME: trans-Tetramethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2468 -PRECURSORMZ: 327.03525 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H25NO4 -INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 22 -77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" -80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" -81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07327 18511 -91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06995 81922 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 74522 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" -120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -123.11681 214163 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12022 18323 -135.04407 149140 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" -136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True" -164.07054 1199881 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" -165.07394 163046 -167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -182.10455 14693 - -NAME: Bifenthrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2464.2 -PRECURSORMZ: 355.06982 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H22ClF3O2 -INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N -INCHI: -SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True" -115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" -139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" -152.062 292204 -153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True" -154.07318 73353 -164.062 117682 -165.06984 3238298 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" -166.07752 3989494 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" -167.08099 657728 -168.08434 59478 -176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.0932 388519 -181.10103 5209914 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" -182.10442 725352 -183.10777 59089 - -NAME: Fenpropathrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2481.2 -PRECURSORMZ: 349.16678 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H23NO3 -INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 69 -75.02606 21733 -76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" -84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.1012 651080 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" -98.10455 46424 -103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" -109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" -114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O" -125.09609 349595 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" -126.0994 27717 -127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07312 31073 -151.02402 50197 -152.06195 372541 -153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07329 44228 -155.0603 40137 -165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.05533 74360 -168.05702 57491 -169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.06793 20079 -177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" -178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" -179.06027 46954 -180.08066 340758 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06464 1984242 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06801 282913 -183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" -197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03224 40348 -207.06775 61437 -208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" -209.08347 322968 -210.06744 257220 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" -211.06042 41834 -219.0679 42983 -225.04282 93236 -227.02205 36968 -239.09485 76553 -247.09908 23685 -265.0733 507390 -266.07654 85455 -290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO" -299.06155 100278 -304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO" -334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True" -349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False" -359.02826 32863 - -NAME: cis-Phenothrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2517.1 -PRECURSORMZ: 344.97644 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H26O3 -INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" -73.04684 3255 -74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" -81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07329 10900 -83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" -85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" -89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" -91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" -94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 28649 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" -105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.1168 159763 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12017 20311 -127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07776 3222 -145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -147.06561 2715 -152.06195 14319 -153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07768 19145 -155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.08885 7023 -164.06192 2460 -165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07314 7208 -168.05693 45313 -169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" -183.08037 191193 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.08824 50440 -185.09148 5285 -191.00078 2084 -193.04996 3269 -197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" -207.03229 4256 -226.04187 8326 -235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" -252.07819 2175 -266.99912 2135 -281.05112 2430 -299.06162 2428 -355.0697 6142 - -NAME: trans-Phenothrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2532.4 -PRECURSORMZ: 344.97592 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H26O3 -INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -73.04681 13420 -77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.05762 13406 -81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07324 50495 -89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" -91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False" -93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" -95.08554 142619 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" -103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05759 19074 -121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.10449 9420 -123.1168 858460 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12022 93773 -127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07764 15454 -145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -149.04478 19722 -152.06195 54945 -153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07761 86475 -155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09328 29425 -157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -164.06201 17449 -165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07312 30136 -168.0569 209911 -169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" -183.08034 808940 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.08366 223484 -185.09157 14542 -193.07591 14464 -197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" -198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -209.01154 9507 -225.04285 10057 -227.02208 10678 -252.07805 12081 - -NAME: cis-Cyphenothrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2652.8 -PRECURSORMZ: 375.18237 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H25NO3 -INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 69 -76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.0576 11842 -81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07323 20638 -83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" -88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False" -93.06992 40490 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 86727 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -96.08891 8937 -97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" -103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" -114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.10449 10491 -123.11679 378371 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12021 39539 -126.04621 3840 -139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" -140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07314 6038 -149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" -151.02406 13523 -152.06197 84833 -153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07307 9579 -155.06023 7438 -155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.05531 23188 -167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" -168.05695 20042 -169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.06805 3908 -177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" -178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.0603 5629 -180.08072 42508 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06468 253709 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06807 37325 -190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" -197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03218 16884 -207.06807 15919 -208.03154 8365 -209.08353 41255 -210.08673 6747 -211.0605 5062 -226.04187 4267 -252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" -299.06155 4258 - -NAME: trans-Cyphenothrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2656.7 -PRECURSORMZ: 365.31995 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H25NO3 -INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N -INCHI: -SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -75.02611 4378 -77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.05759 7270 -81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07324 21961 -83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" -87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06995 32349 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 70935 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" -96.08889 3834 -97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" -103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" -109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.10458 8481 -123.11681 320912 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12022 32617 -127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" -140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.04482 6578 -149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" -151.02403 9407 -152.06198 71352 -153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07314 6561 -155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -167.05533 20198 -167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" -168.05704 14904 -169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" -179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.08069 34821 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06468 207550 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06816 29384 -183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" -197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.0323 12998 -207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.03143 7608 -209.08356 33809 -210.08681 4434 -223.06329 3229 -228.02113 3623 -252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" -355.06982 6181 - -NAME: Flucythrinate_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2833.7 -PRECURSORMZ: 451.1593 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C26H23F2NO4 -INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 73 -77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" -79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" -89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.0525 24633 -114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" -127.03095 33413 -128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True" -133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" -139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07774 9875 -145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -149.04489 16185 -151.02416 15217 -152.06204 84996 -153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07765 14273 -155.06035 11997 -156.03812 24124 -157.04596 741528 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" -158.04932 68372 -163.00771 22953 -165.00484 11601 -167.05547 9069 -168.05705 23979 -169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" -173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" -178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" -180.08073 59033 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06477 339918 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06821 48509 -183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.03307 141135 -185.03645 13253 -190.06508 8658 -197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -199.0929 314386 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" -200.09628 40481 -201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" -202.0388 8323 -206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03235 15731 -207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False" -208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" -209.01166 71986 -209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" -210.08688 10189 -210.99083 7675 -225.04298 244372 -225.07846 244219 -226.04186 47316 -451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False" - -NAME: Flucythrinate_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2862.3 -PRECURSORMZ: 451.15881 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C26H23F2NO4 -INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 61 -75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" -78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" -90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05249 18718 -114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" -141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -151.02406 7548 -152.06195 11820 -153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07327 8230 -155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.0379 21817 -157.04588 548015 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" -158.04922 48818 -168.05705 12295 -169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4" -169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" -173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" -178.07767 7732 -180.08067 27264 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06467 183257 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06808 17540 -183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.03294 90567 -184.08815 8372 -185.03638 6447 -197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -199.0928 214037 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" -200.09621 18311 -201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" -206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03229 15547 -207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" -210.08676 6151 -210.99084 6629 -211.06044 7976 -225.04286 126499 -225.07837 142583 -226.04186 36572 -227.02212 21444 -266.99918 6939 -281.05106 7481 -283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2" -285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F" -299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2" - -NAME: cis-Fenvalerate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2945 -PRECURSORMZ: 419.1279 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C25H22ClNO3 -INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N -INCHI: -SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -75.02608 14592 -77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True" -114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -124.00746 61833 -125.01525 1120647 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01859 112807 -127.01228 363147 -128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" -140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" -141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.00719 13904 -147.03142 35364 -151.02403 31766 -152.00226 300698 -152.06195 132072 -153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -153.99933 56006 -154.07773 15741 -155.0602 16457 -165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.06209 205940 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" -168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -169.03464 41486 -169.06471 162993 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.0126 11503 -170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False" -171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" -178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" -179.06042 13127 -180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06465 479338 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06808 69678 -190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" -197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03223 29534 -207.06813 23357 -208.03139 26373 -209.01155 16664 -209.08351 115820 -210.08673 22656 -223.06335 12484 -225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" -225.07832 590504 -226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" -419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" - -NAME: trans-Fenvalerate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2965.3 -PRECURSORMZ: 419.12869 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C25H22ClNO3 -INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 82 -71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -73.04681 10862 -77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -80.91576 3133 -81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -124.00743 14435 -125.01526 302741 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01864 26226 -127.01229 74137 -128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" -141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" -141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -147.06546 8247 -149.04478 6476 -151.024 9991 -152.00227 4231 -152.06195 30126 -153.00325 3032 -153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -153.99933 13681 -154.0777 7049 -155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.0733 3468 -167.06207 54223 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" -168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -169.03462 36311 -169.05924 21108 -179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.08073 15938 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06467 111029 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06819 8898 -183.0804 6012 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -191.00081 5435 -192.97998 3358 -196.97513 10079 -197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.0313 7578 -209.08366 10678 -210.08675 5559 -211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO" -223.06364 3465 -225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" -225.07834 87530 -226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" -228.02106 6429 -229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2" -251.00397 3618 -265.01971 5738 -267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN" -283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" -324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl" -341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl" -419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" - -NAME: Deltamethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3045.5 -PRECURSORMZ: 489.12466 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H19Br2NO3 -INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N -INCHI: -SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 144 -73.04682 6109 -74.04641 4386 -74.97178 1157 -76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -79.92563 1996 -80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" -80.91576 2614 -81.92363 3400 -85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" -87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.95096 1647 -89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -89.95053 1151 -90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.01863 3231 -120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -133.01356 2148 -133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" -135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -138.00792 1124 -139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -142.07771 2077 -147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" -149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" -152.06206 4040 -153.00334 3192 -153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.98259 1623 -155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -162.96991 2227 -163.06074 1642 -164.94897 4087 -166.07318 1655 -166.92834 2539 -167.0554 3177 -169.03461 7625 -171.01392 4434 -171.98817 51678 -174.99394 1043 -179.03442 2660 -179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2" -180.08067 16942 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -180.98013 1804 -181.0647 88628 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06799 8941 -182.95955 2271 -183.27495 887 -184.0881 943 -191.00095 9064 -192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" -193.04985 3576 -197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3" -203.00092 982 -206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03229 40656 -208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO" -209.0116 5472 -209.08368 2994 -212.06384 4079 -213.00639 2981 -213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3" -215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3" -221.08437 4719 -222.08392 2104 -223.02722 1109 -224.02643 1093 -226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2" -229.00143 10038 -230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br" -234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO" -240.0943 1187 -248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO" -250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True" -252.90463 24991 -252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2" -254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" -254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3" -265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO" -266.01993 3206 -266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" -267.0686 2400 -267.99817 4604 -268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3" -270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO" -271.02756 1676 -279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br" -285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3" -285.07947 5094 -286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3" -287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO" -295.10263 1817 -300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2" -302.05896 985 -323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO" -324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2" -327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2" -339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO" -341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2" -342.01788 2554 -343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3" -344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3" -345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N" -355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO" -357.0657 4465 -387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2" -387.07144 1639 -399.00595 1401 -400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3" -401.98511 1228 -413.05759 928 -415.10706 2801 -416.10822 2490 -429.08856 3227 -430.08932 2048 -431.08691 2595 -432.08722 1382 -447.34723 2964 -475.07217 3739 -475.14255 2122 -504.10764 1890 - -NAME: Chlorpyrifos oxon -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1968.1 -PRECURSORMZ: 307.92197 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H11Cl3NO4P -INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 93 -75.02606 5795 -77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.91576 6251 -80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True" -87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" -90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True" -91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -97.10118 13163 -97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" -98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -99.97622 21345 -105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.94201 59882 -109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.93906 9710 -113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO" -119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.94204 5589 -131.0855 6320 -132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3" -133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" -134.94505 5844 -135.11684 7455 -135.9529 17775 -145.10114 7791 -149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P" -151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP" -159.11674 7871 -160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False" -161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True" -163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP" -167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP" -168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" -169.91383 44483 -170.9216 134959 -171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N" -172.91875 37535 -177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P" -179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True" -180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False" -181.91373 8671 -182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4" -187.14789 7921 -189.16356 6040 -189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P" -191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP" -196.91951 281194 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" -197.92316 30739 -198.91653 253516 -199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP" -200.91356 81410 -201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P" -202.91087 7596 -205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP" -206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P" -207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P" -208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4" -209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True" -210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P" -211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP" -223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P" -225.04277 8244 -225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP" -229.19476 6663 -240.90929 6439 -241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" -242.92032 32488 -243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" -244.21399 13134 -244.91745 20500 -245.9111 54352 -251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True" -257.22623 11696 -259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True" -261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP" -268.97821 12675 -269.94836 381008 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" -270.9516 33395 -271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" -272.94907 16751 -273.94244 31812 -277.89368 73737 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" -279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" -281.88782 18790 -287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True" -297.97955 174921 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" -298.98257 14997 -299.97653 108395 -300.06042 20068 -300.97998 10650 -301.97369 11266 - -NAME: lambda-Cyhalothrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2585.3 -PRECURSORMZ: 449.1003 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H19ClF3NO3 -INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N -INCHI: -SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" -77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" -114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" -139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" -145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3" -151.02406 30861 -152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" -153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07324 23030 -155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" -159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2" -161.05722 300326 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" -168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True" -178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" -179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" -180.08073 329106 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.0647 2081925 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06804 271768 -183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -197.03386 577028 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" -198.03719 75738 -199.03093 162571 -206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.06796 63048 -208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" -209.08357 274066 -210.08684 63100 -225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" -314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO" - -NAME: Tefluthrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1811.8 -PRECURSORMZ: 383.08758 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H14ClF7O2 -INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N -INCHI: -SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" -107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" -125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" -127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" -128.03871 229570 -137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2" -141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" -142.05437 476028 -143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True" -145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True" -157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True" -159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True" -161.05719 1793897 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" -163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True" -165.02583 359237 -176.02438 404157 -177.03206 17756670 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" -178.03536 1512541 -191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O" -197.03381 3212558 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" -198.03716 273577 -199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" - -NAME: Transfluthrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1902.5 -PRECURSORMZ: 338.04614 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H12Cl2F4O2 -INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N -INCHI: -SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True" -75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" -77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" -81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05762 315817 -92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3" -93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2" -101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" -108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" -110.95774 222972 -112.00748 80571 -113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4" -113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True" -115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" -119.06043 291199 -120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True" -122.95774 176220 -124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O" -125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03094 3306818 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.03433 382819 -129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" -130.03139 119634 -137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4" -137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2" -143.01034 1309310 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" -144.01375 84344 -149.04486 111851 -153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" -155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O" -160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2" -163.01645 7489238 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" -164.01984 577055 -165.00458 1073062 -166.00792 77233 -167.00162 169406 -176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O" -189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4" -191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True" -243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4" -292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True" -307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O" -335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True" -336.04907 95435 -337.04263 191767 - -NAME: cis-Permethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2686.3 -PRECURSORMZ: 375.05478 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H20Cl2O3 -INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N -INCHI: -SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 35 -77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" -91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -127.03095 550642 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02797 251794 -130.03139 31150 -139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06201 128686 -153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07765 168769 -155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" -155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.08885 39178 -163.00758 308163 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -165.00464 205199 -165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07327 64548 -167.00165 29505 -168.05693 454171 -169.06032 80604 -181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" -183.08038 2873350 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.08372 449815 -193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" -218.04939 30618 -219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" -225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2" -255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" - -NAME: trans-Permethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2701.9 -PRECURSORMZ: 375.05478 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H20Cl2O3 -INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N -INCHI: -SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05766 39375 -93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" -115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0576 22450 -119.06042 31463 -127.03095 532000 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02797 244909 -130.0314 21956 -139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06203 105191 -153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07767 143242 -155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.08887 42405 -163.00758 318749 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -165.00462 200413 -165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07333 54206 -167.00165 36417 -168.05696 389725 -169.06036 90372 -181.06477 171677 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" -183.0804 2148120 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.08377 342251 -185.08702 25043 -193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" -219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" -255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" - -NAME: cis-Allethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2071.8 -PRECURSORMZ: 285.00964 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O3 -INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" -79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" -80.05756 7447 -80.91576 5079 -81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07324 15296 -83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" -91.05424 44509 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" -92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False" -93.0699 41981 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" -94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08552 41118 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" -96.08888 4779 -97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True" -104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False" -105.06988 26241 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" -106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False" -107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" -108.05694 20025 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" -109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" -111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" -116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06475 17662 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" -122.06799 2713 -123.11676 161507 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12018 16329 -125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" -128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.07761 2114 -133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08823 33292 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" -137.09152 6315 -149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -150.04417 5103 -153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" -168.11429 5728 -193.04967 3075 -210.01076 3623 -221.08417 4618 -223.06361 4912 -240.09386 3075 -252.98322 1767 -285.00964 7726 -326.96594 1685 -356.06967 6731 -417.03497 1843 - -NAME: trans-Allethrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2075.1 -PRECURSORMZ: 301.05789 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O3 -INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" -79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" -80.05749 14070 -80.91573 3163 -81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.0732 16380 -83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" -91.05421 117345 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" -92.05756 10904 -93.06988 65191 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" -94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.0855 63316 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" -96.08887 6089 -103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06985 33523 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" -106.07327 6329 -107.08549 34703 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" -108.05691 31851 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" -109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" -111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" -111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" -115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True" -121.06473 30147 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" -122.10892 4851 -123.11674 260756 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.12011 26556 -125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" -133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08816 55709 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" -137.09142 7685 -139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True" -153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" -154.0775 3701 -165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.05522 4493 -168.11432 8785 -209.01143 3741 -221.08417 3143 -227.02193 3590 -237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" -281.05087 4505 -285.00961 6199 -355.06961 4563 -359.02817 5503 - -NAME: cis-Cypermethrin_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2809.3 -PRECURSORMZ: 415.03662 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H19Cl2NO3 -INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 80 -71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" -73.0468 6543 -75.02607 13304 -76.03078 5603 -77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" -81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" -83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.08881 5993 -97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03088 102233 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02791 11900 -135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07774 5538 -145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.06545 12140 -151.02405 6605 -152.06197 36771 -153.00331 6812 -153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" -163.00751 51893 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01082 5093 -165.00455 23021 -165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O" -169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.06796 4715 -172.99597 39000 -173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO" -174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO" -178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" -179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" -180.08066 33155 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06467 392954 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06804 43407 -192.98001 5461 -194.99583 4050 -197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.95419 3943 -206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" -207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" -209.01155 12704 -209.08348 70404 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" -210.08675 12542 -214.98561 4107 -221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2" -223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" -225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" -226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" -266.01938 4396 -281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" -285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" -301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" -355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" - -NAME: trans-Cypermethrin_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2817.3 -PRECURSORMZ: 402.05316 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H19Cl2NO3 -INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 72 -73.04679 3509 -74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02609 2869 -76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" -81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.95766 3904 -111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03088 134997 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02791 44678 -139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07317 2650 -151.024 6578 -152.06195 34139 -153.00328 2060 -153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07759 3718 -155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -163.00752 74164 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01102 4619 -165.00453 45763 -167.00159 8144 -167.05534 8536 -168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -169.03461 12391 -171.01372 3002 -178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" -180.08063 25663 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06464 155107 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06812 22920 -183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" -184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" -190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" -197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" -207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" -209.01152 2267 -209.08368 31139 -210.08688 4182 -227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" -241.09155 2702 -251.85982 2059 -265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" -266.01984 2284 -299.06152 3833 -355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" - -NAME: cis-Cypermethrin_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2831.8 -PRECURSORMZ: 415.03766 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H19Cl2NO3 -INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 95 -75.02606 2479 -76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -79.92562 2559 -80.91579 3733 -81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" -88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05766 8519 -93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.03635 2416 -108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.10908 2219 -110.95767 3711 -111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" -116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -118.99786 1934 -119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.97701 5015 -123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -127.03088 116149 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02792 39836 -130.07767 2397 -131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -133.01347 3152 -135.06244 1804 -139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -142.07771 3623 -146.93837 1912 -149.04478 6348 -153.00304 2845 -153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.03806 2969 -163.00751 67781 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01086 4341 -165.00459 47240 -166.00784 2732 -167.00146 5586 -168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -171.95164 3433 -178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" -178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2" -179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" -180.08069 22605 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2" -181.06468 170043 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06808 3574 -191.00093 6119 -192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" -193.04985 2668 -194.99602 3895 -196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" -197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" -198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" -207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" -207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.03154 12792 -209.01154 9948 -209.08345 26375 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" -210.08666 2158 -211.06046 6684 -222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N" -223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" -228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" -248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O" -250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" -265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" -266.01932 2399 -281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" -282.04999 6076 -295.10315 2243 -301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" -302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True" -341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2" -355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" -356.06943 2705 -361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" -415.03766 2093 -415.10611 2925 -416.03723 1940 -418.99466 1995 -429.08844 5174 -489.12549 1773 - -NAME: trans-Cypermethrin_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2841.7 -PRECURSORMZ: 415.03699 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H19Cl2NO3 -INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 141 -70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False" -73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02606 2066 -76.03075 830 -77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" -80.91578 1713 -81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92355 1232 -84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" -87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.08891 1586 -100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False" -102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" -115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04948 6013 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" -117.01867 700 -117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07323 2268 -119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -126.04633 954 -127.03089 37317 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02788 13118 -130.07761 978 -131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -133.01355 810 -133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -137.0085 715 -137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -138.98779 429 -139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.06206 821 -141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07777 2574 -143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" -147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -150.0444 755 -151.02403 1825 -152.06195 8863 -153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07762 1360 -154.98247 1118 -155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" -155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09312 594 -157.04588 15151 -161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" -163.00749 21020 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" -164.01065 799 -164.94879 3281 -165.00453 11706 -165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -165.16365 416 -167.00172 2043 -168.0571 4927 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" -169.03462 9278 -169.06461 9382 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -171.95175 1742 -173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" -179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.08069 6679 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.06468 35788 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" -182.06798 5706 -184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO" -184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" -191.00099 1197 -192.00058 453 -193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" -195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN" -196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" -197.05962 5945 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" -198.95433 3122 -199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" -201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O" -201.16351 589 -202.07754 644 -206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" -207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" -208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" -209.01154 747 -209.08369 18868 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" -210.08688 3123 -212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O" -213.04038 1102 -214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2" -225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" -225.07803 4373 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" -226.04179 2950 -228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" -248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O" -266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2" -266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl" -267.99829 1626 -268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" -271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2" -279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2" -281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" -283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" -284.02988 1692 -285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" -285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O" -286.00906 475 -295.10303 2431 -324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2" -326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3" -327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O" -339.03839 687 -342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3" -357.0661 2511 -359.02835 3686 -361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" -400.98431 928 -415.03699 1393 -416.10632 913 -491.12134 551 - -NAME: cis-Cyfluthrin_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2764.2 -PRECURSORMZ: 401.0545 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H18Cl2FNO3 -INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02612 5837 -77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -78.91786 2764 -83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -87.04411 2496 -89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05766 13388 -93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.9414 2724 -94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" -108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03095 113874 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -129.02802 38935 -135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" -139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -149.04491 4342 -151.02414 13757 -152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" -159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" -161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" -163.00761 69958 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01088 3431 -165.00465 35079 -166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -169.03467 11647 -169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" -171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" -177.05727 3428 -178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" -198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN" -199.05534 85192 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" -200.05859 18126 -205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False" -206.06009 190039 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" -207.03238 32947 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" -207.06338 10910 -210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO" -211.06055 3391 -215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" -216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" -223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" -224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO" -226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" -227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" -228.07744 3209 -285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False" -300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" -313.11368 2626 -342.99674 3076 -344.97629 2326 - -NAME: trans-Cyfluthrin_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2779.2 -PRECURSORMZ: 401.05386 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H18Cl2FNO3 -INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 77 -71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" -75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" -77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" -83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" -89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" -110.95779 7642 -115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.06031 13834 -120.97719 3115 -121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03091 192499 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02795 61862 -130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" -133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" -134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" -135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" -139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -151.02405 19048 -153.0034 5664 -159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" -163.00754 103177 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01076 6876 -165.00456 64242 -166.00794 3034 -167.0016 11619 -167.0553 7972 -169.03462 11413 -169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" -170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" -171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" -172.06799 2355 -177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" -178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" -181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" -187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" -198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" -199.05527 155880 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" -200.0585 19907 -206.06003 234217 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" -207.03232 29200 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" -207.06331 36186 -209.01152 2624 -210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3" -211.06047 4170 -215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" -216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" -224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3" -225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" -226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" -227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" -228.02115 7105 -228.03928 6125 -229.0015 2603 -267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO" -268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" -283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" - -NAME: cis-Cyfluthrin_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2787.2 -PRECURSORMZ: 431.08688 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H18Cl2FNO3 -INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 89 -71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" -74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -80.91579 1602 -81.92351 1652 -83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" -85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" -86.9859 2126 -87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -110.95758 2118 -111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.01865 2833 -117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO" -131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" -133.01355 6658 -134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" -137.00851 1382 -139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" -147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -150.04443 1386 -152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN" -154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" -159.06029 9955 -163.00755 53522 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -165.00459 5013 -165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07327 2836 -170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" -171.95178 1675 -172.06805 1854 -177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" -178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" -191.00098 3315 -192.98027 2439 -194.99582 2261 -196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" -197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" -206.06004 135483 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" -207.03236 33009 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" -207.06332 12799 -208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN" -209.01161 8003 -209.08153 1624 -210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" -216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" -223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" -226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" -228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" -228.03891 3488 -229.00153 3673 -230.98062 4905 -239.09496 3860 -265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" -281.05118 5993 -282.05121 1573 -285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO" -300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" -301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO" -327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True" -341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" -344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3" -357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3" -360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2" -399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3" -400.98483 2213 -429.08865 2862 -431.08688 3223 -549.16266 1672 - -NAME: trans-Cyfluthrin_Isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2793.6 -PRECURSORMZ: 429.08887 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H18Cl2FNO3 -INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 104 -73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F" -74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" -79.92564 2475 -81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" -81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92364 2914 -83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" -88.95087 1897 -95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" -103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" -108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" -115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -118.07777 4231 -121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.03092 51873 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" -127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.02791 28291 -132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" -133.01335 7614 -134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" -138.98791 1538 -141.16376 1115 -146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -149.04483 6455 -149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -151.02409 10695 -152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" -153.00333 4110 -153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" -159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" -163.00755 28547 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" -164.01092 2317 -165.00456 21174 -165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07317 1825 -167.00177 4485 -169.03462 7641 -170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" -171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F" -171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" -178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" -179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO" -187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" -191.00102 3073 -192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" -192.98019 3817 -193.04991 4191 -194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" -198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" -199.05522 40328 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" -200.05827 10267 -202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False" -206.06003 107486 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" -207.0323 22767 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" -207.06334 11800 -209.01161 6119 -210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN" -210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" -212.05951 3131 -213.05737 1864 -215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" -216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" -223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" -226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" -228.03877 2990 -230.98067 1226 -237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O" -254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO" -265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" -266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl" -267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False" -283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" -284.02933 3279 -285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" -295.10342 2742 -300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" -301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO" -325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3" -341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" -345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3" -355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2" -358.06632 2074 -361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2" -369.12228 1597 -387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3" -415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3" -415.10678 2093 -429.08887 2799 -475.07336 1286 - -NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2796.5 -PRECURSORMZ: 389.813293457031 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H2Cl6O2 -INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:90 -74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -83.97583 57215 -84.04407 61287 -85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10082 81874 -86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97564 50491 -96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.98054 57441 -107.97566 67217 -108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" -112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" -117.93658 138533 -119.93368 118942 -129.93658 105192 -130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.94292 369573 -132.94136 141949 -141.93649 252542 -143.93344 192080 -152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" -154.90216 90233 -158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True" -159.93765 106213 -162.42618 93510 -163.42454 158684 -164.4232 100238 -164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90224 130731 -176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" -178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4" -180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" -182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O" -191.95181 212255 -193.90781 366167 -193.94888 148605 -194.90631 426773 -195.40808 55591 -195.90485 368299 -196.90337 143223 -207.03134 98706 -226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3" -227.90945 72832 -228.91762 133160 -254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O" -256.91248 145751 -261.88931 927194 -262.8923 100961 -263.88635 1183622 -264.88962 127304 -265.88342 555330 -266.88648 64829 -267.88052 119257 -289.88437 80500 -291.8812 99904 -296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5" -298.85492 257882 -300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O" -317.87851 104957 -319.87567 133844 -321.8912 72690 -324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" -325.85599 153923 -326.84967 2054361 -327.85297 237626 -328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" -329.85025 155594 -330.84366 418624 -332.84097 62282 -352.84738 398300 -353.85516 72636 -354.84448 631215 -355.85208 124021 -356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6" -357.84967 84097 -358.83838 136644 -387.81625 2650596 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" -388.81967 342415 -389.81326 5015280 -390.81659 636734 -391.81024 4034112 -392.81351 528415 -393.80704 1693016 -394.81049 227318 -395.80405 390456 -396.80746 50570 -397.80087 52807 - -NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2956.7 -PRECURSORMZ: 425.771240234375 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12HCl7O2 -INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:112 -70.07742 55811 -83.97584 124375 -84.09301 63580 -85.1008 44180 -86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97572 124441 -96.99341 54076 -107.97562 255652 -109.97269 74748 -110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" -112.95611 46242 -117.93664 177057 -118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" -119.9336 120800 -120.94147 64975 -129.9366 113390 -130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.43893 45910 -131.93356 81863 -132.94145 98595 -141.93649 326110 -142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.93353 207083 -144.94148 68912 -146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" -147.92473 178266 -148.92325 361165 -149.92183 178166 -150.92041 57772 -152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" -154.90221 105846 -155.97501 73447 -164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90224 99132 -175.91954 62617 -176.91806 187085 -177.91649 78704 -178.90205 89972 -178.96372 100207 -179.40636 83250 -180.40497 172769 -180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" -181.4035 141674 -182.40202 65541 -182.89693 55144 -189.87094 43454 -192.97932 44894 -207.03137 179836 -210.88806 211692 -211.88673 511796 -212.38829 61729 -212.88522 451317 -213.38704 59068 -213.88376 292831 -214.8824 81431 -225.91263 283898 -227.90978 255517 -229.90692 83931 -260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4" -261.87067 47021 -262.87857 158807 -264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O" -288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O" -290.87338 178437 -292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2" -295.85001 696813 -296.85355 75529 -297.84705 1126608 -298.85007 133044 -299.84409 755166 -300.84735 68388 -301.84116 234051 -323.84454 63969 -325.84186 123180 -326.8501 77797 -327.8392 77567 -330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6" -332.81604 222983 -334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O" -336.80984 78154 -351.84003 90448 -353.83649 162852 -355.8342 106276 -358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" -359.8169 111888 -360.81058 1761950 -361.81375 198494 -362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" -363.81067 159081 -364.80456 630755 -365.80817 68402 -366.80151 139753 -386.80829 208596 -387.81595 107118 -388.80539 412518 -389.81335 180327 -390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7" -391.80994 151320 -392.79974 152128 -393.80707 67545 -421.77728 1936122 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" -422.78058 252312 -423.77426 4311631 -424.77759 568034 -425.77124 4126381 -426.77435 534219 -427.76782 2193466 -428.77124 284870 -429.7648 701857 -430.76816 99014 -431.76166 130159 - -NAME: Octachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3097.6 -PRECURSORMZ: 459.731994628906 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12Cl8O2 -INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N -INCHI: -SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:116 -86.96284 152850 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -94.96788 239590 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -96.99346 87799 -110.96273 114622 "Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO" -117.93659 359364 -119.93364 223023 -129.93657 302727 -130.93495 82831 -131.93361 200652 -141.93649 689576 -142.93977 59425 -143.93352 445251 -145.93051 72386 -148.41933 79480 -152.9052 225100 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" -154.90224 187580 -156.89922 73039 "Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O" -164.9052 460092 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -165.90375 401875 -166.90222 513947 -167.90077 135082 -168.89911 103602 -176.90511 173874 -178.90212 197917 -180.8998 198509 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" -182.89697 147795 -187.87392 90256 -189.87096 122665 -189.93616 75301 -191.86795 53964 -191.9332 50139 -192.89995 61539 -192.97934 65334 -193.89824 134402 -194.89677 103783 -195.90477 65367 -196.3868 99036 -197.38533 212194 -198.38394 233394 -199.38245 117042 -208.03032 55635 -208.89481 56523 "Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True" -210.89169 57425 -211.87384 102347 -213.87062 131912 -215.8683 83034 -224.905 51557 "Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3" -226.90202 53531 -227.86868 263710 -228.8672 556384 -229.36853 71028 -229.86568 638022 -230.36752 75829 -230.86415 377642 -231.8627 168748 -259.87372 361524 -261.87076 438588 -263.86768 216522 -265.01871 58634 -281.0498 77710 -294.84228 134541 "Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5" -296.83914 211413 -297.84692 53729 -298.8363 148479 "Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O" -322.83701 119334 "Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O" -324.83404 196829 -326.83106 131620 "Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2" -329.81091 671851 -330.81381 68728 -331.80792 1248931 -332.81073 115450 -333.8049 1050052 -334.80844 87098 -335.802 452480 -337.79959 106110 -357.80579 73753 -359.80298 134925 -360.81082 92846 -361.79962 110291 -362.80664 83059 -363.79724 53112 -364.77988 147476 "Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7" -366.77658 280943 -368.77356 257435 "Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O" -370.77032 146837 -385.80014 72145 -387.79779 153094 -389.79483 149598 -392.77457 692002 "Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O" -393.77716 73144 -394.77142 1546153 -395.77481 174372 -396.76843 1475247 "Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2" -397.77173 166188 -398.76544 781156 -399.76901 82546 -400.76248 258550 "Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8" -420.76907 98670 -421.77664 117510 -422.76605 197679 -423.77414 235030 -424.7634 232093 "Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8" -425.77106 233312 -426.76028 125489 -427.76749 116257 -455.73807 1721167 "Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False" -456.74152 231836 -457.73502 4361606 -458.73843 579205 -459.73202 4943510 -460.73538 588881 -461.72903 3108544 -462.73251 405061 -463.72565 1255405 -464.729 163001 -465.72256 319108 - -NAME: Octachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3099.4 -PRECURSORMZ: 443.737091064453 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12Cl8O -INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N -INCHI: -SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:90 -85.10082 65919 -100.96789 385179 -101.96637 241966 -118.45213 150077 -119.45072 165515 -131.99884 182914 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" -133.01292 51907 -135.93651 147384 -136.93504 185476 -137.93346 70169 -140.90544 78813 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -151.02341 55816 -153.42073 326511 -154.41927 495821 -155.41785 288504 -156.41632 82981 -166.96735 97083 "Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl" -167.90064 77361 -170.90501 152508 -171.90367 270425 -172.90216 233404 -173.90071 63412 -177.93626 51695 -185.90111 122353 -186.89976 102673 -188.38936 265664 -189.38796 552745 -189.88969 107189 -190.38648 546077 -190.88805 78749 -191.38504 236885 -191.9331 61601 -192.38359 91851 -201.93619 266223 -203.93329 188003 -207.03134 132069 -219.87137 213298 -220.86978 496748 -221.86832 548650 -222.37001 52022 -222.86685 369080 -223.865 134276 -236.90478 382427 "Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3" -238.90184 360719 -240.89877 126353 "Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O" -271.87357 125173 -273.871 179867 -275.86774 72611 -281.0498 139527 -306.84222 909590 "Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5" -307.84509 105971 -308.83923 1426782 -309.84238 169295 -310.83624 877328 "Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O" -311.83911 99026 -312.83341 301211 -341.81064 151210 -343.80789 273269 -344.81595 73481 -345.80493 216275 -347.80231 95024 -369.8056 106437 -371.80246 279845 -373.79965 258807 -375.79721 90909 -376.77945 601071 "Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7" -378.77661 1272297 -379.77988 166892 -380.77359 1249623 "Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O" -381.77725 149889 -382.7706 651579 -383.77374 81047 -384.76761 200420 -405.78195 120345 -406.77154 91663 -407.7793 237284 -408.76874 111082 -409.7764 246429 -411.77368 129598 -439.74307 1740748 "Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False" -440.74649 215500 -441.74011 4398077 -442.74338 545661 -443.73706 4933406 -444.74054 622274 -445.7341 2981323 -446.7374 379784 -447.73117 1164640 -448.73438 155980 -449.7283 283923 - -NAME: 1,2,3,7,8-Pentachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2496.1 -PRECURSORMZ: 339.857299804688 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl5O -INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:55 -83.98745 105554 -84.49139 117295 -85.0069 81587 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01471 65881 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -96.98362 69583 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01469 75014 -101.97572 66595 -119.96384 198542 -120.96245 223881 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" -133.00674 69513 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -134.01446 195220 -135.02229 158869 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -137.44826 339121 -138.44679 441237 -139.44528 190882 -168.9299 287516 -168.98305 95445 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.92839 467548 -169.99075 84986 -170.92697 298056 -171.92552 112322 -204.95964 973043 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96294 122257 -206.95666 618272 -207.95993 69300 -208.95361 103884 -238.92046 125541 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.9285 217593 -240.9175 138614 -241.92558 217083 -243.92258 71414 -267.92322 236427 -269.92023 237717 -271.91733 70815 -274.89712 997129 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90021 118403 -276.89404 1267283 -277.89719 153331 -278.89105 610285 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89465 66627 -280.88828 138957 -302.89175 154947 -303.89969 67435 -304.8887 208637 -305.89682 89648 -306.88614 106276 -337.86044 3897879 "Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False" -338.86359 499002 -339.85733 6338449 -340.86066 773682 -341.85431 3993722 -342.85776 526340 -343.85132 1244759 -344.8548 167498 -345.84818 196391 - -NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2705.7 -PRECURSORMZ: 373.818206787109 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H2Cl6O -INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:65 -83.98744 412015 -84.49141 124623 -85.0069 152672 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -101.47177 204495 -102.4703 156132 -119.45998 240836 -119.95453 179991 -120.45853 249832 -131.97551 202530 -133.00667 168503 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -134.01445 189245 -136.94434 305116 -137.9429 402370 -138.94133 165991 -154.42859 520850 -155.42709 845546 -155.92874 117302 -156.42569 542340 -157.42416 179120 -167.97522 106770 -168.98299 329337 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -185.91031 347624 -186.90888 663026 -187.90735 533308 -188.90581 255553 "Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3" -202.94388 127447 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.95174 167654 -204.94099 112642 -205.94899 108339 -207.03136 103086 -238.92049 1641606 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92381 184924 -240.91753 1608416 -241.92052 181259 -242.91458 521865 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -272.88165 101008 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88944 308456 -274.87851 154006 -275.88626 413618 -277.88336 188472 -301.88394 235275 -303.88104 297005 -305.87796 159281 -308.85779 1351186 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86139 149845 -310.8548 2167963 -311.85815 249103 -312.85193 1355125 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.85529 166490 -314.84894 455049 -336.85239 121079 -337.86047 142662 -338.84961 204519 -339.85742 218386 -340.84668 140317 -341.85431 144647 -371.82129 5115768 "Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False" -372.82462 654202 -373.81824 9910650 -374.82162 1264333 -375.81525 7910841 -376.81863 1012261 -377.81222 3347554 -378.8157 422024 -379.80924 791322 - -NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2904.4 -PRECURSORMZ: 407.779296875 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12HCl7O -INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:90 -83.98746 376209 -84.98595 121518 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00684 159961 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 127922 -88.96796 105785 -100.96788 205292 -101.47176 176263 -101.96634 136797 -102.47031 92361 -118.45213 97448 -118.95608 240398 -119.45071 101937 -119.9546 278446 -131.97552 101912 -131.99883 264958 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" -133.01294 188561 -136.44045 367296 -136.93498 93958 -137.4389 477096 -137.94054 88290 -138.43749 228324 -153.9247 286998 -154.92322 443776 "Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3" -155.92184 279849 -156.92032 92620 -167.92198 122585 -167.97524 366043 -168.92052 181349 -169.91911 115509 -171.40909 419970 -172.40755 825367 -172.90915 104987 -173.40611 641871 -174.4046 281677 -202.89078 403970 -202.944 841934 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.88934 947057 -204.39101 105973 -204.88788 909038 -204.94095 265000 -205.38954 101075 -205.8864 463656 -206.8848 132521 -207.03133 193228 -237.91274 182245 -238.9021 123553 -239.90987 180184 -272.88147 1559710 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88473 188783 -274.87851 1967472 -275.88171 226367 -276.87549 995080 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" -277.87894 106244 -278.87271 227977 -281.04983 88708 -307.85013 273109 -308.83957 123730 -309.84702 444835 -310.85593 90927 -311.84406 272641 -313.84119 99158 -335.84497 178456 -337.84201 308611 -339.83884 212986 -342.81854 1073270 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" -343.82217 127639 -344.81561 2098039 -345.819 250194 -346.81262 1637648 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" -347.81592 199400 -348.80966 706381 -349.81357 89606 -350.80667 174577 -371.82111 162316 -372.81049 151024 -373.81836 289197 -374.80731 151048 -375.81519 263277 -377.81241 94918 -405.78232 3763135 "Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False" -406.78564 465027 -407.7793 8475476 -408.78259 1075989 -409.77628 7859968 -410.77963 1047972 -411.77332 4179285 -412.77679 527053 -413.7702 1267749 -414.77383 189196 -415.76709 240505 - -NAME: 2,3,7,8-Tetrachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2314.8 -PRECURSORMZ: 305.896606445313 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O -INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:50 -71.98749 28411 -77.03822 28260 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.1008 86395 -86.01472 50318 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.03821 51646 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -94.04089 33716 -96.98351 41558 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01466 42765 -102.98344 48420 -104.02518 37155 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.06158 42255 -110.01463 27396 -120.46779 136392 -120.98332 63396 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.02789 73399 -121.06422 38240 -121.4663 137706 -122.46484 48547 -134.01419 34757 -135.02212 40137 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -151.94946 138970 -152.94801 189200 -153.94658 67989 -168.98296 27714 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -170.99867 324558 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -172.00198 31733 -172.99582 99975 -204.95969 75573 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96751 98260 -206.95651 58289 -207.03133 29502 -207.96443 50389 -233.96211 70246 -235.95912 44616 -240.93608 484495 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" -241.93962 74837 -242.93321 461599 -243.93634 62693 -244.93027 166505 "Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O" -268.93112 73071 "Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True" -270.92841 73606 -272.92474 26837 -303.89954 1993820 -304.90286 229804 -305.89658 2565849 -306.89993 322339 -307.89362 1203758 -308.89709 165586 -309.89066 239269 -310.89358 32689 - -NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2347.7 -PRECURSORMZ: 321.891296386719 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O2 -INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:52 -74.01477 54881 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -78.91744 22779 -85.0069 60096 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -91.03781 33116 -96.09285 26930 -96.98359 167172 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.10075 29883 -97.98203 70632 -98.98053 60650 -99.11638 23190 -107.97556 25734 -108.98344 59347 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -112.97827 50276 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" -114.97537 37844 -117.06934 21051 -124.03011 22352 -124.97852 19414 "Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True" -128.46522 36920 -129.4637 46616 -141.92671 21644 -157.99087 37076 -158.99869 41348 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -159.9469 107959 -160.9454 140120 -161.94397 70967 -193.96745 299120 -194.97096 49412 -195.96445 196711 -197.96149 21820 -209.01057 22494 -227.92824 22149 -228.93626 49185 "Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3" -229.92534 26550 -230.93314 47591 -249.95697 56074 -256.931 649644 "Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O" -257.9343 83586 -258.9281 662699 -259.93127 67135 -260.92508 209609 "Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2" -284.92572 144895 "Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True" -286.92276 133389 -288.91992 35688 -303.89954 19925 -319.89429 1313832 -320.89764 178020 -321.89133 1892614 -322.89462 220382 -323.88837 824183 -324.89163 112288 -325.88538 192190 -326.88861 24085 - -NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2561.6 -PRECURSORMZ: 355.852203369141 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl5O2 -INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:65 -70.07741 71430 -83.97578 95165 -85.0069 59008 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 141399 -86.96281 33984 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -89.03821 47607 -96.98358 113195 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.9727 36175 -98.03584 45820 -98.10858 40700 -98.98056 36988 -107.97562 122223 -108.98349 79374 "Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.97262 42600 -112.97839 59196 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" -113.96397 124428 -114.96243 72353 -118.94445 59333 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" -130.9444 112778 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -132.94139 60235 -146.44417 75644 -146.93918 39580 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" -147.44273 45493 -157.991 88692 -176.92726 135451 "Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2" -177.92581 222364 -178.92436 156063 -179.92279 55711 -191.95187 35658 -192.95962 91682 "Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2" -194.95662 61990 -220.9543 68169 "Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O" -225.04181 63574 -227.92833 582587 -229.9254 556040 -230.92882 55049 -231.92239 126058 -255.9229 43312 -261.88931 33280 -262.89722 82193 "Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4" -263.88626 44137 -264.89453 106242 -266.89136 46148 "Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O" -283.91806 78289 -285.91544 80064 -290.89191 838329 "Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O" -291.89536 43383 -292.88892 1295661 -293.89246 133316 -294.88586 589534 "Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2" -295.88895 74755 -296.88284 141466 -318.88657 261786 -320.88358 392468 -321.89163 43782 -322.88049 174951 "Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5" -353.85522 1899661 -354.85858 260949 -355.8522 3287944 -356.85565 434526 -357.84924 2080464 -358.85266 268404 -359.84622 662351 -360.84952 91109 -361.84317 102904 - -NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2139.4 -PRECURSORMZ: 442.66254 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br4Cl -INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 110 -70.0774 180154 -71.08521 103331 -78.91746 125768 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92526 58219 -80.91542 86714 -81.92323 104916 -82.46612 85472 -82.96112 56339 -83.46512 93803 -83.99912 119886 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 356789 -85.00693 587156 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 354495 -86.01472 767389 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02256 926812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0259 93524 -94.96787 70665 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97571 204682 -96.98363 98303 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -100.45432 76511 -101.45326 72986 -116.93288 148890 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -118.93084 158891 -119.97557 91303 -120.98339 351711 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.99121 450866 -122.9804 227976 -123.98832 134090 -139.40939 161812 -139.92497 185465 -140.40823 363991 -140.93278 231625 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.40717 240654 -141.92287 207982 -142.40578 59174 -142.93063 106986 -152.89133 54384 -162.383 98744 -162.91701 100791 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38193 103829 -163.92473 141829 -164.93262 422610 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.94034 241115 -166.93054 336089 -167.93837 129396 -179.37224 191346 -180.37112 600544 -181.37001 665034 -182.36887 322197 -185.8856 60699 -187.88333 86765 -198.89349 166187 "Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl" -199.90126 141566 -200.90907 1228372 "Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl" -201.89916 272372 -202.90684 1340701 -203.90988 171702 -204.9041 349937 -207.03134 55347 -207.83316 57044 -231.83293 100794 -244.85841 289289 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -246.85638 409568 -248.85434 164364 -278.81934 656658 "Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True" -279.82736 706444 -280.81717 1638043 -280.83597 111873 -281.82507 1557792 -282.81488 1278674 -283.82291 1104027 -284.81232 374713 -285.82019 224641 -322.76834 71882 -323.77643 65834 -324.76645 242112 -325.77441 219886 -326.76456 332662 -327.77212 207704 -328.78012 169550 -329.7699 64203 -357.7373 138268 -358.74509 958731 "Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True" -359.73498 603552 -360.74289 3077293 -361.73267 940774 -362.74066 3625438 -363.74674 747613 -364.73828 1798568 -365.74445 273572 -366.73572 290722 -377.74545 88643 -379.74359 98043 -402.69455 172149 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" -404.69229 610688 -406.69025 884280 -407.69385 75985 -408.68829 588617 -410.68604 136738 -437.66309 751330 "Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False" -438.66766 89517 -439.66089 3288890 -440.66437 296848 -441.65872 5408640 -442.66254 435589 -443.65646 4313496 -444.66016 305339 -445.65411 1559254 -446.65793 109547 -447.6517 222020 - -NAME: 2,3,4,5,6-Pentabromotoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2270.3 -PRECURSORMZ: 486.61273 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br5 -INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 95 -70.07741 223348 -71.08522 154438 -77.03825 45757 -78.91745 82155 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92527 52398 -80.91541 144227 -81.92325 124688 -82.46611 164197 -82.96121 69418 -83.46511 182390 -83.99912 117273 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 343966 -85.00694 573296 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 457101 -86.01471 713552 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02257 937892 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0304 130846 -99.11639 89135 -114.91727 42734 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.925 45941 -116.93285 168658 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -118.93088 137341 -122.42898 124616 -123.42789 192292 -124.42689 82123 -138.91707 78039 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -139.92496 308162 -140.93275 151885 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.92296 314187 -142.93065 71455 -161.38405 139987 -162.383 407318 -162.91701 195110 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38193 423565 -163.92479 210744 -164.38094 184119 -164.93262 682112 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.94043 601326 -166.93057 645650 -167.93835 466319 -168.94615 119085 -196.84102 53742 -201.34695 122287 -202.34589 545006 -203.34488 813543 -203.84648 62254 -204.34381 531764 -205.34283 143160 -207.03139 65641 -207.83308 59966 -219.83286 45841 -229.83492 79547 -231.83295 166138 -233.83098 86991 -242.84277 140949 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85098 109806 -244.85849 1122248 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -245.84904 251850 -246.85642 1831824 -247.85951 256462 -248.85431 897734 -249.86221 60319 -322.76849 457547 "Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" -323.77652 423019 -324.76645 1427798 -325.77438 1324150 -326.7645 1589852 -327.77234 1325974 -328.76233 702327 -329.77023 427905 -330.77844 94186 -401.68625 87727 -402.69455 549363 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" -403.68454 450248 -404.69235 2230552 -405.6825 900923 -406.69025 3175652 -407.69705 898566 -408.68826 2110284 -409.69492 436997 -410.68619 520184 -411.69394 87610 -421.69513 55384 -423.69321 86405 -425.69104 57753 -481.6124 417828 "Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False" -483.61032 2090589 -484.61511 146128 -485.60825 4075199 -486.61273 274720 -487.60614 3982211 -488.60992 275529 -489.60413 1955834 -490.60754 138370 -491.60187 355383 - -NAME: 2,3,4,5,6-Pentabromoethylbenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2323.7 -PRECURSORMZ: 500.62738 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H5Br5 -INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -70.0774 255308 -71.08521 160362 -74.01478 245562 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02261 186710 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03825 39022 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91746 59041 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92528 50424 -80.91543 66515 -81.92324 80321 -83.99911 54122 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 266234 -85.00691 308143 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 297415 -86.01469 304742 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 80311 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.46609 65277 -88.96996 183704 -89.4739 128885 -89.97786 362094 -90.04604 38989 -90.47287 76466 -90.97679 159185 -92.91542 44935 -97.00684 55763 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01471 399513 -98.10859 402965 -99.02249 393195 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 75562 -100.03031 342880 -101.03812 169586 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04597 109784 -114.91721 41315 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -116.91512 81601 -127.925 92431 -128.42899 55247 -128.93285 433934 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" -129.04413 107558 -129.42796 211000 -129.93184 784682 -130.43579 251387 -130.93083 360340 -131.43475 96835 -138.91708 55755 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -139.9249 54985 -140.91513 99175 -141.9229 54553 -142.93072 46442 -151.92487 267593 -152.93282 86074 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92278 267081 -154.93065 71858 -162.3829 101212 -162.91692 46353 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38196 116165 -163.92482 111566 -164.93257 415281 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.92276 140542 -166.93054 373835 -167.88789 81616 -167.93399 39719 -168.39183 46570 -168.88692 160667 -169.39093 118080 -169.88579 204681 -170.38995 112857 -170.89366 89696 -175.92462 91862 -176.93243 59909 "Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br" -177.94034 265478 -178.94821 210601 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" -179.95598 853154 -180.9462 220076 -181.9539 657910 -182.95724 77560 -196.84108 53161 -206.95418 72758 -207.03137 80316 -207.83334 47852 -208.35454 40428 -208.95224 72378 -209.3537 182946 -210.35266 252088 -211.35156 158673 -212.35054 42864 -219.83316 42373 -220.8409 46754 -229.83499 153681 -231.83293 332391 -232.84126 79588 -233.83087 187147 -242.84279 72491 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85056 82446 -244.8408 157930 -245.84865 160120 -246.85706 135082 -247.8468 84207 -248.85417 41371 -256.85907 67183 "Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2" -257.86624 532758 -258.87457 294901 -259.86429 1006883 -260.87265 412272 -261.86221 575991 -262.87036 176371 -263.87793 67554 -281.04987 40838 -310.75134 53464 -311.759 74812 -312.74835 50883 -313.75665 84088 -322.76849 179883 "Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3" -324.76642 542690 -325.77368 87811 -326.76428 586124 -327.77136 81844 -328.76239 214591 -335.77606 50829 -336.78394 60343 -337.7919 435768 -338.78217 245767 -339.78982 1014634 -340.77988 343395 -341.78775 915226 -342.7948 211474 -343.78561 319554 -344.79385 56623 -391.685 50768 -393.68289 46580 -401.68665 160518 -402.69455 127183 -403.68454 614644 -404.69232 429618 -405.68259 919887 -406.69019 575013 -407.68045 612053 -408.68826 369247 -409.67859 141849 -410.68579 89327 -416.71014 219363 "Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True" -417.70175 151378 -418.70801 851186 -419.71552 413664 -420.70593 1222938 -421.71326 508477 -422.70386 789058 -423.71146 295354 -424.70157 210096 -425.71018 69050 -480.60443 409083 "Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True" -482.60242 1931526 -483.60623 143832 -484.60037 3821347 -485.60348 268505 -486.5983 3723596 -487.60205 256964 -488.59619 1758766 -489.59961 122980 -490.59433 336186 -495.62802 352401 "Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False" -497.62601 1736174 -498.63007 138090 -499.62393 3380960 -500.62738 267579 -501.62189 3264486 -502.62503 280085 -503.61981 1564541 -504.62393 128788 -505.61786 287181 - -NAME: 2,3,5,6-Tetrabromo-p-xylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2051.4 -PRECURSORMZ: 421.7138 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H6Br4 -INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 72 -70.07739 158694 -71.08521 89757 -74.01478 319287 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02263 446989 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03043 263027 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -84.09302 210136 -85.00694 209315 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 285367 -86.01471 246000 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02258 296697 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.97 78223 -89.47398 76088 -89.97785 1051418 -90.47953 172756 -90.97681 944884 -91.47844 102713 -92.93308 70491 "Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br" -98.01469 325705 -98.10858 363576 -99.02251 221238 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03033 240828 -101.03817 350259 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04596 1662426 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05376 210155 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -116.93285 99589 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -128.93285 238509 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" -129.0441 217005 -129.93185 467967 -130.93082 374596 -131.93858 97363 -139.92482 98349 -140.93275 119798 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -142.93066 102514 -164.93257 83532 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -166.93054 97274 -169.39954 113851 -170.39854 292593 -171.39749 254440 -172.39648 90063 -178.94824 72672 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" -179.95598 916192 -180.96374 808883 "Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br" -181.95389 991511 -182.96172 741205 -183.96512 91348 -258.87408 718769 "Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True" -259.88217 1133236 -260.87207 1509993 -261.87997 2152759 -262.87009 998278 -263.87793 1008007 -264.88675 146440 -278.88257 73367 -337.7919 201560 -338.79965 1692716 -339.7898 704172 -340.79758 5111128 -341.78778 1015117 -342.79547 4934760 -343.80035 628564 -344.79343 1551549 -345.79895 146888 -417.71793 1185782 "Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False" -418.72165 153695 -419.71588 4800734 -420.71945 454165 -421.71381 6934666 -422.71728 598457 -423.7117 4501896 -424.715 397486 -425.7096 1084233 -426.71256 87238 - -NAME: Allyl 2,4,6-tribromophenyl ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1753.5 -PRECURSORMZ: 370.80383 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H7Br3O -INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N -INCHI: -SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -71.08521 44628 -72.08854 7278 -73.04649 7995 -74.01479 19564 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -76.03043 6422 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 11169 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91747 18934 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.9253 6238 -80.91542 4038 -81.92323 10644 -82.07738 4743 -84.04408 2997 -85.00692 8052 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06445 17558 -88.03046 7935 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -90.04604 11256 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -93.05685 4582 -94.93104 8834 -95.08512 14659 -96.0566 7446 -96.09295 8442 -97.06444 4133 -97.1008 5534 -99.08003 7480 -99.11639 8505 -100.02617 5056 -100.11973 7422 -102.04595 21063 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05377 20532 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0616 14305 -105.06946 6834 -106.04092 4325 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -110.03567 7522 -111.07996 2621 -111.11634 8436 -113.13186 6830 -115.0537 4917 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -115.92508 3567 -116.06145 2800 -116.93287 10101 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -117.06934 10556 -117.92313 4209 -118.07713 11565 -118.93102 2527 -120.09284 8524 -121.06427 5147 -122.07201 7156 -124.06247 5517 -124.94141 3098 -125.13201 5030 -126.04587 3933 -126.13964 12990 -127.14745 4976 -128.15533 10634 -129.06931 3278 -130.07715 3868 -131.04854 55656 "Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O" -132.05638 5270 -133.01289 3867 -135.11603 4042 -137.04109 3875 -139.92484 11334 -140.93275 109630 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.16293 3563 -141.92668 3708 -142.07698 2933 -142.93069 111460 -147.11597 4148 -149.0226 25788 -152.06123 9479 -152.93254 17938 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92287 3368 -154.93059 11848 -155.08481 5295 -155.1786 3765 -156.09258 6477 -157.10036 4143 -159.07947 4756 -159.11594 6463 -161.13171 3317 -164.06128 3735 -165.06902 6508 -167.03294 3582 -168.09219 8276 -169.10031 5985 -169.9353 4237 -171.11603 4350 -179.08458 4022 -188.04584 5532 -191.08458 5332 -191.17806 5674 -193.10017 5487 -194.84302 17885 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" -194.9951 6357 -195.11591 4326 -195.9507 7590 -196.84096 27920 -196.97435 2474 -197.94882 8363 -198.83873 17244 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" -200.9722 3055 -207.03136 7432 -208.95865 46085 "Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True" -209.01062 6904 -209.96649 226202 -210.95659 73378 -210.9899 17919 -211.96443 246070 -212.9678 23657 -219.85056 18302 -220.85864 22807 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" -221.84842 34791 -222.85646 24368 -223.8465 15672 -224.85463 5856 -225.04184 12483 -227.02107 11550 -227.17807 2914 -231.85049 9887 -233.84882 22279 -235.84668 8008 -246.23325 2989 -247.84544 22000 -249.84343 61747 -251.85921 32469 -262.88788 6263 -265.01883 2855 -267.99777 4191 -274.86899 10664 "Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True" -276.86679 9465 -278.86462 8130 -280.88113 2861 -281.04977 11269 -282.04993 9154 -285.00848 8532 -286.8688 9905 "Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O" -287.87637 3261 -288.88443 80477 "Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True" -289.87479 4785 -290.88251 142169 -291.88675 4467 -292.88031 47939 -293.88678 3709 -298.76852 64102 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" -300.76657 177258 -301.77017 9300 -302.76453 182095 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" -304.76233 45728 -326.76352 44990 "Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True" -326.9646 5211 -327.77161 30081 -328.76138 121589 -329.76929 108661 -330.75934 136478 -331.76736 98991 -332.75736 45434 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" -333.7652 29981 -355.0679 2669 -359.02725 5293 -360.02823 2494 -367.80261 27555 "Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False" -369.80014 99362 -370.80383 8497 -371.79846 87870 -373.79602 35029 -400.98273 4142 -415.03543 2652 -537.39087 6097 - -NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2060.1 -PRECURSORMZ: 449.70844 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Br4O -INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N -INCHI: -SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 103 -70.0774 29037 -73.04651 11368 -77.03825 17989 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91746 12952 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -78.98431 8214 -79.05389 11826 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92528 12535 -81.92322 17954 -90.04606 14691 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -92.02524 6775 "Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O" -92.93309 14075 "Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -95.93879 7499 -96.09291 17498 -97.02799 7706 -97.06438 10144 -99.11639 36721 -103.05378 10008 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06158 22489 -115.92504 10215 -116.93292 10369 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -117.06933 6054 -117.92309 11480 -118.94858 69579 "Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True" -120.94647 82802 -121.06426 8341 -122.03572 10684 -122.07202 6144 -122.94339 12748 -123.07988 7046 -123.11632 8388 -128.15533 5870 -129.06928 10867 -130.07713 17462 -133.10046 6910 -139.92505 11111 -140.93272 145114 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.92679 17874 -142.93072 158148 -147.11609 10242 -152.93262 16093 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -154.93056 12344 -156.0802 6467 -171.95094 10798 -186.99301 7403 -189.06877 6008 -190.99992 12048 -194.84305 13362 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" -194.99489 7298 -196.84079 34752 -198.83878 14638 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" -200.97208 6182 -208.95862 156522 "Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO" -209.96193 19587 -210.9566 142346 -211.9599 13333 -219.85074 29335 -220.85881 33762 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" -221.08322 10151 -221.84882 52504 -222.85666 38018 -223.8466 24645 -224.85428 18290 -231.85017 11314 -233.84878 15386 -235.84638 6572 -247.84549 43321 -249.84343 69236 -251.84154 54018 -265.01865 6593 -268.91693 5952 -286.86887 92203 "Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True" -287.87695 111971 -288.86679 180227 -289.87488 181271 -290.8649 78478 -291.87277 99905 -298.76852 86924 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" -300.7666 248450 -302.7645 238680 "Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O" -303.76816 9869 -304.76263 82447 -315.03098 7208 -324.78421 32589 "Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3" -326.78201 226308 -327.77124 201769 -328.76144 432547 -329.7692 577302 -330.7594 327602 -331.76712 577667 -332.75736 126964 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" -333.76498 183611 -334.76877 7565 -366.7948 24803 "Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True" -367.78488 12762 -368.79254 84848 -369.78284 15374 -370.7904 79145 -371.7944 6095 -372.78854 22852 -429.08691 7522 -447.71115 39674 -449.70844 47002 -451.7067 27610 - -NAME: Pentabromobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2083.6 -PRECURSORMZ: 472.59586 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6HBr5 -INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 84 -70.0774 171362 -71.0852 122262 -73.00694 81849 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -77.03823 76934 -78.91746 78459 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.05389 187035 -80.91542 93668 -81.92322 41408 -84.09302 131440 -85.1008 393336 -89.0382 45161 -90.04603 64502 -90.91745 47065 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" -92.91534 54461 -98.10858 50627 -99.11639 50027 -105.06944 275270 -106.07721 46128 -107.08506 40514 -114.91718 71816 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.91628 80210 -116.91518 82573 -127.92495 41162 -129.92305 44440 -151.92484 959583 -152.92809 111151 -153.92278 945493 -154.87999 215999 -154.92609 77315 -155.87901 401538 -156.87801 409257 -157.87703 132109 -184.99512 72587 -186.993 81415 -195.83321 44243 -207.8331 79196 -209.83116 42247 -229.8351 144056 -230.84285 237722 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" -231.83296 320305 -232.84087 470732 -233.83095 240753 -234.83879 430977 -235.79599 380988 -236.79498 361930 -237.79392 189018 -266.91898 47302 -309.76074 296863 -311.75867 872982 -312.7623 63599 -313.75662 850414 -314.7597 56424 -315.75443 290341 -327.77106 72632 -329.76916 140519 -331.76715 104474 -340.77289 50995 -342.77084 42548 -388.67865 43675 -389.68674 68204 -390.67688 164742 -391.68457 239267 -392.67465 250100 -393.68256 349230 -394.67248 169308 -395.6803 223225 -396.67038 45660 -397.67822 50323 -416.68521 146641 -418.6828 563087 -420.68094 835452 -421.71463 40523 -422.67886 531641 -424.6766 127670 -467.59665 416957 "Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False" -469.5946 2055796 -470.59802 131115 -471.59247 4038278 -472.59586 251754 -473.59039 3891446 -474.59366 242854 -475.58832 1867185 -476.59128 117455 -477.58652 362771 - -NAME: Hexabromobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2475.3 -PRECURSORMZ: 551.5015 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6Br6 -INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N -INCHI: -SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 109 -70.0774 169091 -71.0852 117573 -77.03824 45010 -78.91745 128847 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92524 48648 -80.91541 168003 -84.09302 179900 -85.1008 180936 -90.00967 323202 -90.91742 116693 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" -92.91537 113323 -98.10858 61470 -100.00514 65931 -114.91727 445211 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.91622 547316 -116.91519 462798 -138.91713 120789 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -140.93275 155174 -150.91702 222313 "Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br" -151.9248 236725 -152.91489 241055 -153.92279 225327 -154.3762 164479 -155.37514 483904 -155.87947 98391 -156.3741 491692 -156.87819 89981 -157.37315 167631 -159.83313 43840 -166.91197 103773 -168.90973 102105 -178.92296 65905 -180.92102 53284 -193.83514 182035 -194.83411 609633 -195.8331 995186 -196.33458 63680 -196.83205 641625 -197.33369 44786 -197.83098 195837 -205.83496 59984 -207.03134 45417 -207.83312 134058 -209.83095 50980 -229.83502 1272968 -230.83749 102584 -231.83295 2575582 -232.83542 214753 -233.83089 1259747 -234.83324 126863 -235.29242 46991 -235.79598 77126 -236.79509 51348 -273.75232 248066 -274.75119 607608 -275.75009 774888 -276.74912 580335 -277.74814 220875 -308.75287 230265 "Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3" -309.76114 68378 -310.75088 685518 -311.75922 176555 -312.74878 660256 -313.75717 185911 -314.7468 229888 -315.75491 64364 -387.67099 267038 -389.66898 1014147 -390.67212 74839 -391.66696 1611999 -392.67084 103202 -393.66498 1097852 -394.66901 69515 -395.6626 319548 -405.66373 87579 -407.66153 161502 -408.67001 57538 -409.65958 123026 -418.68265 143928 -420.681 194887 -422.67877 141510 -466.58829 98377 -467.59589 82715 -468.58667 453001 -469.59445 499028 -470.5845 903311 -471.59241 963435 -472.58224 852208 -473.59033 929912 -474.57974 401928 -475.58816 442234 -476.5766 59911 -477.58655 80551 -496.59314 142228 -498.59091 265700 -500.5889 266535 -502.58701 131329 -545.50775 231656 "Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False" -547.50568 1396324 -548.50922 92247 -549.50366 3364383 -550.50714 218832 -551.50153 4362586 -552.50488 264336 -553.49945 3040230 -554.50311 176639 -555.4975 1161256 -556.50134 73336 -557.49524 146273 - -NAME: 2,3,4,5,6-Pentabromobenzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2726 -PRECURSORMZ: 500.577 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br5O -INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N -INCHI: -SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 195 -71.08522 25616 -73.04649 16313 -74.01475 2282 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -78.04608 7067 -79.92528 13188 -80.06167 2245 -80.91543 10298 -81.52651 2275 -84.09302 3510 -85.00695 24237 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 62605 -86.01469 17134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.03819 3020 -93.94089 4180 -95.08513 15319 -95.93884 2751 -96.09293 9393 -96.99341 4190 -97.06442 5928 -97.10078 24815 -98.07225 4255 -98.10859 40128 -100.11984 5447 -102.04596 8202 -104.0616 15506 -105.06945 5918 -106.04088 20615 -107.04869 6117 -109.10073 6901 -111.04359 2415 -111.11633 6357 -112.12415 5914 -118.93076 3818 -118.99738 4788 -119.08495 2554 -120.97665 3137 -121.06422 8149 -122.03567 7677 -122.10838 11228 -124.06261 2664 -124.12405 2748 -125.13191 8503 -126.13967 2475 -126.90338 8509 -128.00171 4690 -133.01291 2140 -133.06432 7303 -134.07201 2733 -137.00775 3042 -138.10321 2594 -141.92673 8487 -142.94852 5531 "Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br" -143.08489 4965 -144.05608 2765 -145.06413 9472 -149.02261 14037 -150.13954 3030 -151.02336 7458 -151.92488 16459 -153.92274 21388 -155.08469 8248 -161.13165 4051 -162.3828 5478 -163.14719 7919 -163.38202 5556 -163.92462 6141 -164.93269 45745 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -164.94814 2236 -164.98463 4569 -165.16293 5501 -165.92281 13452 -165.991 2888 -166.07683 6344 -166.93069 42865 -167.0331 7689 -167.08453 9440 -171.01305 2962 -173.94894 6602 -181.06381 2391 -183.07953 3154 -184.0873 3495 -188.04585 2350 -189.05373 3233 -189.16255 4409 -192.09244 2423 -192.97934 11310 -193.19428 3073 -198.97412 2497 -200.97211 3350 -202.07663 2321 -207.03137 21803 -210.98988 4136 -211.98912 5074 -212.98665 5264 -213.08998 9381 -213.99799 2275 -217.19392 2413 -219.20966 3345 -229.00032 4669 -229.83487 18142 -231.83286 41296 -232.84097 14347 -233.22525 4798 -233.83093 28689 -234.83899 3354 -239.09381 4595 -239.17848 3662 -242.84291 3537 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85065 8855 -244.85846 22057 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -245.84869 14295 -246.85648 24380 -247.84634 8739 -248.85452 7354 -251.85881 2434 -253.01553 3170 -265.01865 3068 -268.97723 4183 -278.88248 4366 -280.88065 3444 -284.0296 5198 -287.0051 3805 -300.05957 7390 -310.75073 10910 -311.75867 27214 -312.74808 8229 "Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O" -313.75674 21364 -315.77182 8147 -322.76877 25260 "Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" -324.76642 77547 -325.77496 10598 -326.76413 80459 "Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O" -327.772 4648 -328.76248 19904 -329.0134 9134 -329.76874 8175 -340.76099 8000 -342.01657 5732 -346.08563 5458 -368.79257 7644 -369.78207 4190 -370.79175 3156 -386.99991 4244 -389.66888 6198 -391.02826 2605 -391.68396 35056 -393.68246 24963 -394.78925 7896 -395.68002 16775 -396.78711 31115 -398.78516 36902 -399.00287 3139 -400.67932 5489 "Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True" -400.78268 6331 -401.68646 5631 -402.67676 27703 -403.03113 6277 -403.68469 25289 -404.67459 61363 "Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O" -405.08093 4225 -405.68265 56465 -406.08264 3270 -406.67236 51678 -407.67996 35051 -408.68805 11131 -409.67783 5647 -415.03528 4144 -420.66919 6325 -421.6774 7838 -423.67529 3482 -429.08676 10109 -444.70407 7225 -446.70264 38055 -447.34491 4570 -448.34836 5852 -448.7005 46793 -450.69842 35036 -452.69598 6655 -472.699 32926 -473.59164 4567 -474.69717 140044 -475.70007 6836 -476.69531 212276 -477.69846 21711 -478.69312 114165 -479.69635 17491 -480.69134 33788 -482.60236 23731 -483.60962 5027 -484.59994 33489 "Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O" -485.60779 17657 -486.59839 30758 -487.60562 17996 -488.59601 16229 -498.57925 6095 - -NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2834.1 -PRECURSORMZ: 537.39209 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18Br4O2 -INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 114 -70.07741 318443 "Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08522 70004 "Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -72.08856 8585 -74.01481 9923 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03825 9696 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91748 15626 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.0539 622032 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92529 19025 -80.06171 114970 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -80.91544 29513 -81.06956 103410 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92325 22520 -82.07737 95876 "Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" -83.08517 404262 "Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" -84.09302 349909 "Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" -88.03035 10634 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -94.04093 34047 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08513 40198 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10078 19932 "Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True" -98.03587 10253 -98.07221 11273 -98.10859 39750 "Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" -99.11639 24621 "Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True" -109.10075 13614 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -111.11632 16623 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" -112.12416 93634 -117.06934 27784 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08499 9567 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -120.09282 14681 -121.10061 9299 "Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13" -123.07994 12083 "Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O" -123.11626 28305 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" -131.08493 9667 "Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11" -133.10052 10519 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" -136.08768 8524 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" -147.0797 16825 "Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O" -147.1161 18154 "Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15" -149.02261 25592 -149.13176 10617 "Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17" -151.9248 148907 -152.06136 17678 -152.93262 11982 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92281 135337 -154.9303 18810 -177.1628 8978 -178.07689 10552 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" -183.07953 10063 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.08731 14498 -191 21788 -192.97928 22249 -193.10013 13121 "Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13" -207.03139 69176 -208.03058 9831 -210.98993 9028 -212.96906 10278 -230.00003 8804 -230.84293 12510 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" -231.85121 33718 -232.84076 119033 -233.84889 75524 -248.98724 13362 "Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO" -251.85895 12644 -253.85689 13088 -255.01239 8287 -258.83777 46963 "Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O" -260.83569 35950 -269.97647 12596 -281.04987 44776 "Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO" -282.04983 18123 -283.02911 17395 "Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2" -302.76538 9315 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" -309.76092 80498 -311.75873 182834 -313.75674 199078 -315.75461 74533 -325.98535 8172 -327.03381 15957 -329.7688 44441 -331.76685 37206 -338.76321 93015 -340.76111 261045 -341.01605 8734 -341.7645 25672 -342.01584 10904 -342.75906 240892 "Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2" -342.99542 9652 -343.76218 10447 -344.75745 99622 "Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3" -356.75671 30397 "Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3" -357.76453 17526 -358.75382 30856 -359.76218 19585 -360.76947 22540 -361.76004 8228 -372.76981 19345 -390.67718 24827 -392.67456 34240 "Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O" -394.67258 19961 -416.67267 116727 -418.67078 425164 -419.67401 21342 -420.6695 806666 "Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2" -421.67218 54466 -422.66666 457597 -423.66971 18313 -424.66452 87355 -433.67691 23723 -435.6741 118283 -436.68195 60570 -437.67206 198489 -438.67978 88196 -439.67007 113985 -440.6774 55242 -441.66779 16629 - -NAME: syn-Dechlorane plus -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3373.9 -PRECURSORMZ: 574.75336 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12Cl12 -INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N -INCHI: -SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 161 -70.07684 121577 -73.0459 119652 -77.03762 317475 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" -78.04545 158730 -79.05325 1215057 -80.06102 325096 -81.06889 430180 -82.94392 128942 -84.94098 107545 -91.05312 663738 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -93.06879 197406 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" -95.08436 207957 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" -96.99263 162573 -105.06861 338356 -106.9436 129099 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.08418 249451 -108.94069 129528 -113.03717 131809 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05276 116284 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.9045 191020 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" -118.90147 214975 -132.95902 121303 "Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2" -133.01183 215529 -136.0056 138251 -139.0524 149868 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" -140.90413 185155 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" -141.06799 108069 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" -142.90117 253554 -146.99767 111897 "Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl" -149.02138 385243 -152.06009 90662 -156.95863 103809 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" -158.9556 164724 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" -162.02094 152013 -164.9469 117900 -165.06764 202876 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" -166.07104 97827 -169.96622 430515 -171.96326 282425 -179.96173 159082 -181.92421 159782 -182.97386 512701 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" -183.98163 150679 -184.9709 301155 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" -190.91907 196168 "Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3" -192.93475 373347 "Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3" -192.97778 443427 -194.93184 380763 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" -194.99338 405506 -195.9814 238565 -197.97848 154390 -199.0282 232878 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" -200.036 93916 -200.87999 397555 -201.04388 128638 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" -201.88774 99709 -202.87717 542066 -203.92694 405096 -204.87413 267565 -204.93466 350736 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" -205.9239 393712 -206.93173 349358 -207.02969 443681 -207.92081 146199 -208.02925 128263 -208.92889 189559 -213.88768 493086 -214.89575 107046 -215.88475 605512 -216.93446 410758 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" -217.8818 321834 -217.94228 112559 -218.93164 458068 -219.93948 108482 -220.92859 240590 -226.8954 2812339 -227.89825 233863 -228.89246 3665325 -229.94218 378791 -230.88948 2021842 -230.95006 155584 -231.93918 256320 -232.88649 543787 -232.94717 168917 -234.8407 2151432 -235.00449 332271 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" -235.84854 2125651 -236.01276 136399 -236.83769 3594746 -237.00156 195117 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" -237.84567 3432387 -238.83472 2621838 -238.84842 258488 -239.84264 2418048 -239.90321 133564 -240.83176 1006440 -240.91104 516662 -241.83975 721093 -242.90797 574578 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" -243.8365 125106 -243.91153 115580 -244.90506 305341 -247.84843 117566 -248.85622 185943 -249.84543 106213 -250.85336 350384 -252.8504 240115 -252.91081 1158163 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" -253.01346 261197 -254.90781 1260972 -255.91135 92264 -256.90485 614979 -258.90182 91318 -260.85617 270618 -261.86408 326484 -262.85312 553234 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" -263.86112 463060 -264.8501 473995 -264.86893 122586 -265.85849 307586 -266.8472 153524 -266.90778 294748 -266.92621 343180 "Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4" -268.92362 287022 -268.97501 237254 -269.80924 4513440 -270.81238 233865 -270.9202 135969 -270.98093 444474 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" -271.02393 535681 -271.80621 9008834 -272.80939 448887 -272.97824 286940 "Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4" -273.80325 7091239 -274.80643 272970 -275.80017 2746936 -276.80368 93854 -276.86893 138976 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" -277.79724 701726 -281.04755 1500184 -283.02686 507208 -294.95709 1397404 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" -295.96063 160819 -296.9541 1761755 -297.95718 197300 -298.95117 791013 -299.95477 110616 -300.94797 177077 -306.93881 90737 "Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True" -306.95688 415186 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" -308.95401 434092 -310.95081 242213 -342.93308 269588 -344.92993 476246 -346.92682 300170 -494.81128 123007 "Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9" -530.78851 91083 "Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True" -532.78491 175109 -534.78272 118271 -566.76446 106623 -568.76202 131642 - -NAME: anti-Dechlorane plus -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3412.9 -PRECURSORMZ: 651.70978 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12Cl12 -INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N -INCHI: -SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 162 -77.03762 347844 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" -79.05325 1325458 -80.06107 374488 -81.0689 279727 -82.94395 152131 -84.94102 134245 -85.10013 125367 -89.03748 100636 "Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5" -91.05312 648316 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -93.06876 244077 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" -95.08437 126550 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" -96.99262 95086 -99.0217 102534 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -105.0686 213650 -106.94366 91896 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.08419 328065 -108.94075 123656 -113.03715 193478 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05278 158048 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.90443 233751 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" -118.90161 235708 -126.04479 125185 -132.92117 103522 -133.01184 178375 -136.00566 143049 -139.05254 124821 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" -140.90411 244075 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" -141.06815 92106 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" -142.90109 252899 -149.02142 325925 -149.04292 305770 -156.95854 145076 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" -158.95577 159958 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" -162.02097 167731 -164.94682 119738 -165.06766 246995 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" -166.90091 188480 "Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4" -168.91664 106791 -169.96626 479280 -170.9742 142400 "Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2" -171.96326 326462 -172.97116 135323 "Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3" -175.14578 98639 -179.927 107977 -181.92421 156542 -182.97391 506534 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" -183.9773 154013 -184.97089 352798 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" -190.91922 207322 "Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3" -190.99854 205997 -192.93492 433121 "Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3" -192.97777 511636 -194.93176 296353 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" -194.99341 263939 -195.98161 258602 -197.97862 146582 -199.02829 178834 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" -200.03633 107025 -200.88008 404969 -201.04401 130815 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" -202.87701 526023 -203.9268 434921 -204.87412 257917 -204.93469 346863 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" -205.9238 376900 -206.9317 374107 -207.02968 621695 -207.92084 142270 -208.02925 122562 -208.92882 206765 -209.00891 159998 -213.88777 487101 -215.88478 608882 -216.93451 457963 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" -217.88193 291168 -218.93156 499607 -219.93947 117085 -220.9472 214597 -226.89539 1731947 -227.90356 187245 -228.89246 2259328 -229.89497 335505 -230.88946 1236422 -230.94992 144540 "Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3" -231.93938 230110 -232.88649 221469 -232.94705 186628 -234.84068 2267362 -235.00474 322433 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" -235.84862 1894566 -236.01257 149491 -236.83772 3687928 -237.00146 195862 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" -237.84567 3221049 -238.0096 97380 -238.83473 2670109 -238.84862 313013 -238.89529 112884 "Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4" -239.84265 2181064 -239.90288 124465 -240.83176 1030940 -240.91096 475960 -241.8396 655259 -241.90006 166718 -242.82887 125705 -242.90805 459309 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" -243.83705 104614 -244.90546 204262 -247.84843 97526 -248.85602 196358 -249.84528 196808 -250.85339 351505 -251.84242 120477 -252.85019 272259 -252.91083 843802 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" -253.01347 266356 -254.90776 848786 -256.90491 376110 -260.85608 240124 -261.86404 272058 -262.85318 370521 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" -263.86112 499178 -264.85037 360630 -264.91104 118661 "Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4" -265.85803 314372 -266.90778 249484 -267.85495 95547 -268.92319 214220 "Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True" -268.97507 197394 -269.80924 4692542 -270.81259 254156 -270.96256 105335 "Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4" -270.9808 446690 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" -271.0239 291444 -271.80618 9031055 -272.80939 444491 -272.97806 333790 "Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4" -273.80325 7211486 -274.80667 380458 -274.8718 105023 -274.97507 101364 -275.8002 3072286 -276.8038 150698 -276.86902 181516 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" -277.79724 735910 -278.86505 106774 -279.79468 92880 -281.04755 279748 -292.94052 108740 "Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4" -294.95715 804252 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" -296.9541 902866 -297.95718 100795 -298.95105 442892 -306.95685 488746 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" -308.95386 541435 -310.95138 244700 -328.91809 102305 -330.91412 145295 "Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6" -342.9332 424572 -344.92999 603319 -346.92694 323697 -532.78455 135726 - -NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1992.5 -PRECURSORMZ: 348.84259 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CC1C(CBr)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -71.08522 43169 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03825 326332 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 131477 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0539 1265664 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05727 138725 -80.91543 42965 -81.06956 205704 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92323 30616 -84.09303 33375 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 75057 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -92.93308 29706 "Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -94.93102 30169 -95.04874 30190 -95.08513 40749 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05379 108740 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.93298 27951 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" -105.06944 2695383 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.0728 398661 -106.94859 77967 "Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 566915 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08842 54320 -108.94659 51947 -118.94859 90792 "Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94646 75813 -132.96419 42386 "Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -134.96214 30171 -144.9641 39749 "Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True" -146.9621 38228 -156.96394 37609 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96191 48936 -184.99512 1252858 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.99846 116161 -186.99306 1321577 -187.99646 113133 -189.00867 98235 -207.03143 29632 -264.92108 773799 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -265.92395 62301 -266.91901 1507139 -267.922 124017 -268.91693 745628 -269.92014 63252 - -NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2006.1 -PRECURSORMZ: 342.99554 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CC1C(CBr)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -70.0774 91262 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 64765 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03824 309442 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 121541 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 1208354 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92528 29496 -80.05721 121224 -80.91542 28784 -81.06955 202344 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92324 37704 -84.09302 73523 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 144133 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -94.93102 28288 -95.04875 25405 -95.08511 33222 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -99.11639 29074 -103.05377 92315 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0616 33932 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.93298 28349 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" -105.06943 2526422 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07278 369887 -106.9486 72553 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 525094 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08836 45448 -108.94653 44281 -118.94856 87723 "Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94649 75654 -132.96416 44573 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -144.96396 42044 -146.96194 40152 -156.96402 38725 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96194 51719 -184.99512 1152243 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.99846 109749 -186.99306 1226854 -187.99638 109683 -189.00874 93079 -264.92108 751806 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -265.92377 59898 -266.91898 1452633 -267.92191 121757 -268.91693 717188 -269.91977 62485 - -NAME: 1,2,5,6-Tetrabromocyclooctane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2074.8 -PRECURSORMZ: 415.03531 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CCC(C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -70.07742 53827 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -77.03824 539150 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 229130 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 2775783 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05724 246002 -80.91541 49969 -81.92322 45662 -84.09302 47339 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 129307 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -92.93307 51698 "Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -94.93097 49008 -95.04876 66095 -95.08513 81434 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.0538 208651 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06158 49923 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06944 4438127 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07724 784042 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -106.9486 82869 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 562594 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08843 50714 -108.94661 52005 -118.94855 272922 "Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94649 240374 -132.96416 111210 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -134.96211 63073 -144.96405 94596 "Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True" -146.96196 78765 -156.964 221765 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96191 271160 -160.97751 49477 -184.99512 1356464 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.9985 131111 -186.99303 1372720 -187.99631 129100 -264.92105 500790 "Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -266.91901 984060 -267.92178 80651 -268.9169 486067 -344.84644 52034 -346.84457 158230 -348.84253 163181 -350.84058 54785 - -NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2836.8 -PRECURSORMZ: 539.73718 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12Br2Cl6 -INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 267 -70.0775 36843 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08532 32652 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.98374 33115 "Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -75.02275 69263 "Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True" -77.03835 427388 "Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True" -78.0462 111060 "Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False" -78.91756 48710 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92537 51239 -80.04916 227324 -80.91553 45362 -81.92333 66890 -82.53448 29250 -82.9447 76448 "Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -84.94186 101152 -84.9837 47723 "Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True" -85.10091 82335 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01479 29796 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02267 51688 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03828 58855 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05396 2553510 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06178 872105 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06964 329061 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04106 30918 -94.96801 45447 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.04888 72053 -95.08527 109874 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -95.93898 26730 -96.03353 53578 -96.09306 26749 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -96.98368 86875 "Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True" -98.0148 53950 -99.02273 94866 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.51489 27352 -101.01502 108633 "Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True" -103.05392 74230 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06959 759395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07291 97504 -106.94456 79122 "Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" -107.08519 2636314 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -107.97576 34932 -108.08855 246961 -108.98357 125758 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -113.01496 144970 "Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True" -114.02268 43741 -115.0305 80998 "Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True" -115.05387 126227 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90561 111953 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -118.90268 202089 -118.94866 62720 "Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94662 153307 -122.99916 52323 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01475 70793 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04592 69934 -127.03049 92006 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" -129.06941 32484 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.93674 40430 -131.93378 33845 -132.9836 115633 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.01308 137577 -134.95721 61960 -136.00702 60089 -137.00795 28849 -138.04616 43594 -139.05373 110050 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.90547 123920 "Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True" -141.04607 212237 "Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl" -142.90256 121215 -143.04318 69644 -144.89961 93103 -144.96429 53550 "Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br" -146.96222 54476 -146.99898 97686 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -148.0069 62154 -149.02277 143024 -151.02356 42398 -152.06151 44444 -152.93275 29199 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.0692 31036 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -156.96002 100112 "Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True" -158.95705 129654 -160.00697 46709 -160.97267 67779 -162.02249 85117 -163.05374 60770 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.01944 40988 -164.9054 67038 "Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True" -165.06926 183442 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0771 56923 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" -166.90212 93787 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.89944 76927 -168.95985 59125 "Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2" -169.96779 241162 -170.97563 74174 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -171.96489 146480 -173.01459 126768 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -175.03029 56987 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" -179.92876 47087 -180.96027 34798 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.92563 67001 -182.97557 236746 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96506 28644 -183.9789 91760 -184.97261 273702 "Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True" -186.02245 49662 -187.01099 462033 "Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br" -188.01437 43471 -189.00894 348830 -190.921 139742 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -191.00032 27786 -191.92879 41434 -192.91803 245041 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.97958 264705 -193.9259 69167 -194.93375 169704 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" -195.98338 169587 -196.97478 68272 "Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl" -197.98032 83034 -199.03012 171740 "Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl" -200.03801 121944 -200.8819 80921 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" -201.04575 132445 "Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl" -202.07696 38945 -202.87907 103912 -203.92883 159649 -204.87607 48715 -204.93671 203731 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92575 198363 -206.9337 207046 -207.03166 117318 -207.92288 77467 -208.03075 43057 -208.93082 102328 -208.99115 180128 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.01091 191665 -213.88969 157851 -214.89766 39351 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.8868 220051 -216.93651 231415 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88388 109576 -217.94455 70213 -218.93362 218595 -219.94173 71412 -220.9723 192485 "Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True" -222.96967 128059 -224.967 29715 -225.88982 36252 -226.89752 473594 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88655 89461 -228.89462 605177 -229.90244 93816 -229.94438 248027 -230.89171 424693 -230.95261 120072 -231.94136 180318 -232.84125 72774 "Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl" -232.94958 146792 "Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2" -233.93855 50474 -233.99902 43540 -234.84305 759836 "Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True" -234.98848 59326 "Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True" -235.00684 343889 "Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2" -235.85083 64156 -236.01477 226605 -236.83997 1263456 -237.00406 233045 "Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3" -237.84889 147159 -238.0123 130430 -238.83699 851043 -238.89758 71132 "Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True" -239.00136 34895 -239.84601 106924 -239.90523 167667 -240.83402 285984 -240.89476 141966 -241.90247 93505 -242.83102 44204 -242.91054 123838 -242.95207 203447 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.89954 48646 -244.94934 127488 -246.94634 45550 -247.85057 39658 -248.85875 81182 "Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" -249.84793 69206 -250.85568 184120 -251.84511 57940 -252.8526 137084 -252.91312 405592 "Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4" -253.91583 29826 -254.8497 53400 -254.91011 399724 -255.91362 30034 -256.9072 208979 -256.96765 31295 "Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3" -257.9758 53110 -258.90408 34470 -258.98422 85188 "Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3" -259.97247 52647 -260.85895 135394 -260.98096 68595 "Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4" -261.86645 451384 -262.85608 254253 -263.8635 747517 -264.85291 342079 -264.91351 202925 "Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4" -265.86054 910978 -265.92917 438229 -266.84967 71498 -266.91016 225231 "Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True" -267.8577 160113 -267.92709 933010 -268.90714 177334 -268.96771 86893 "Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3" -269.81177 625802 -269.92511 391285 -269.97617 38035 -270.81497 29073 -270.96533 99944 "Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4" -270.98346 449197 "Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3" -271.80878 1118664 -271.97348 87661 -272.81232 56208 -272.98047 373007 "Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4" -273.80585 887189 -273.9826 49436 -274.8096 49989 -274.87405 46877 "Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -274.97748 128652 -275.80273 377753 -276.87128 84221 -277.79987 91125 -278.86856 116857 -278.92844 68666 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -280.92572 51878 "Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3" -281.05017 65452 -292.94409 44934 -294.94134 54741 "Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5" -295.82727 38147 -296.93814 31324 -297.82434 58844 -299.82126 57299 -300.88934 26982 "Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True" -301.88757 43076 -302.88663 49456 -304.8833 48454 -304.94403 55873 "Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4" -306.95981 331356 "Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4" -307.96332 56235 -308.95691 387707 -309.96011 62206 -310.95407 151666 -312.95074 37113 -342.93622 326375 "Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5" -343.93945 46096 -344.93323 482038 -345.93668 80913 -346.93033 287367 -347.93393 46160 -348.92718 89788 -372.87015 84572 -374.86771 177168 "Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5" -376.86475 152337 -378.86203 72123 -386.86743 27451 "Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True" -537.7392 37666 -539.73718 57277 -541.73444 57903 - - -NAME: alpha-Amylcinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1651.2 -PRECURSORMZ: 201.12714 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18O -INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N -INCHI: -SMILES: CCCCCC(=CC1=CC=CC=C1)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -76.03072 52184 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 237435 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 269347 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04162 322889 -81.06986 96164 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.04129 470694 -83.04909 224688 "Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True" -89.03854 273491 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0542 2439598 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05755 267480 -95.04912 185169 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.04432 71905 -102.04636 147019 "Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05418 251355 "Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06201 245973 "Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06987 275659 "Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -107.04907 71291 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05417 3729289 "Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.06198 1003159 "Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" -117.06976 2458166 "Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.07312 318384 -127.05413 87884 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06198 789912 "Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" -129.06976 4206596 "Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" -130.0732 621025 -131.08545 1426475 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" -132.05685 201818 "Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" -133.06471 54567 "Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True" -141.06976 717743 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07761 200722 -143.08546 165537 "Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -144.05685 95691 -145.06467 1596715 "Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" -146.06801 238197 -153.0697 79985 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07748 44508 -155.0602 356166 -156.06799 109036 -157.06455 48628 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07242 259738 -159.08023 275143 "Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" -160.0836 54418 -169.101 78736 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -173.09592 223188 "Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" -174.10361 204174 -185.13223 116232 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" -187.11157 46724 "Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True" -215.14287 953431 -216.15074 356903 -217.15408 48402 - -NAME: trans-Cinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1278.1 -PRECURSORMZ: 132.05693 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H8O -INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N -INCHI: -SMILES: C1=CC=C(C=C1)/C=C/C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -74.0151 319192 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 219907 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03078 283761 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 2096450 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 2417510 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04165 213600 -91.05426 155223 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -95.04917 421914 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04643 856871 "Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05422 4374351 "Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06204 1183120 "Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.04474 177273 -131.04913 13156546 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05693 2373192 "Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" -133.06024 161844 - -NAME: Citral (Geranial) -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1268 -PRECURSORMZ: 152.11948 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H16O -INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N -INCHI: -SMILES: CC(=CCCC(=CC=O)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -70.07774 22907 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False" -73.04683 18183 -77.0386 146231 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0339 76701 -79.04166 781736 -80.04497 106210 -81.06988 384283 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.04131 104698 -83.04914 868105 "Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True" -84.05699 527779 "Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" -85.0648 58647 "Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True" -89.03861 10663 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 350990 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06206 63025 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06995 58685 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07774 450576 "Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False" -95.04917 323876 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.0444 34260 -97.06483 23061 "Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -98.07259 16502 -103.05424 26470 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 73591 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07774 20220 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False" -107.08553 74783 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True" -108.09333 47734 "Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False" -109.06483 200756 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -109.10121 423712 "Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True" -110.07262 101406 "Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False" -115.05421 39126 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06987 37851 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08555 224629 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08888 37559 -121.10118 56239 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.09652 9432 -123.11681 421680 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.11208 50388 -132.09335 11128 "Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12" -134.10899 21342 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" -135.06247 16363 -135.08041 12605 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -137.09608 667918 "Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True" -138.09943 64412 -147.06554 8853 -152.11948 33100 "Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False" -211.06044 13594 - -NAME: 1-Fluronaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1196.4 -PRECURSORMZ: 146.0526 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7F -INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC=C2F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -74.01511 47356 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.0104 23523 -83.04916 37229 -87.02294 20812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.04138 27135 -98.01518 33085 -99.02298 70039 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.0308 22621 -120.03701 145741 -125.03863 100087 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04644 163768 -144.03697 58222 -145.04477 45990 "Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F" -146.0526 1698266 "Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False" -147.05591 185764 -163.05527 19250 -173.05096 52889 - -NAME: alpha-Hexylcinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1751.1 -PRECURSORMZ: 207.03215 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H20O -INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N -INCHI: -SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -70.0777 71050 "Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08553 106164 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" -75.02295 68626 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03075 69395 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03858 390154 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 325538 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -85.1012 65244 "Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True" -89.0386 514925 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 3799280 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05759 284144 -95.04917 282870 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 205836 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05424 320742 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06205 306758 "Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06992 309477 "Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -109.10123 71760 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True" -111.08046 187832 "Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True" -115.05423 6172663 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.06204 1313916 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" -117.06983 3595885 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.07319 472458 -124.08831 92323 "Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False" -126.04643 70052 -127.05421 163374 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06204 1131265 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" -129.05774 93750 -129.06984 6320722 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" -130.07327 792934 -131.08553 2114886 "Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" -132.08888 238271 -135.08054 78133 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -141.06984 1077844 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07764 263936 -143.08553 208280 "Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -144.0569 106547 -145.06474 2593633 "Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" -146.06805 341520 -153.06976 100850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07752 68646 -155.06029 658298 -158.07253 353434 -159.08031 328035 "Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" -171.11671 221580 "Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True" -173.09599 659898 "Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" -174.09932 130567 -201.12727 1646743 "Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True" -202.1351 576546 - -NAME: Lilial -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1532 -PRECURSORMZ: 204.15082 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20O -INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N -INCHI: -SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -78.03388 154349 -79.04167 251479 -89.0386 140983 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2118266 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05762 286363 -102.04646 68672 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05425 66944 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06208 140917 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 933007 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07327 87756 -107.08556 85897 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05425 1399935 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 452050 "Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06988 1950138 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07324 206990 -119.08554 1592499 "Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True" -120.08889 165889 -128.06207 537574 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0699 170276 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07776 1207836 -131.08554 3760584 "Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09335 977824 "Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -133.10117 390893 "Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" -134.10896 71281 "Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False" -141.06981 83260 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.08551 192670 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.10117 530021 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.08041 659760 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True" -147.11678 2353890 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.08821 768461 -149.09151 61470 -155.06029 67088 -159.11676 135077 "Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True" -161.09602 343616 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -171.11678 110543 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" -189.12727 5637073 "Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True" -190.13058 767210 -204.15082 284855 "Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False" - -NAME: alpha-Amylcinnamyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1688.8 -PRECURSORMZ: 204.151 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20O -INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N -INCHI: -SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -71.08553 70350 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" -77.03858 228470 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.03387 257695 -79.04166 163273 -80.04499 67551 -81.0699 130664 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.0386 222501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05425 2887012 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06206 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06991 67443 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" -95.08556 120275 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True" -99.08048 49533 "Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -102.04644 92350 "Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05424 230299 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06206 551840 "Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06991 1202464 "Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -106.07325 42231 -115.05423 3189826 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.05758 546671 -117.06985 1273655 "Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.0732 135623 -120.05696 57230 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -126.04642 36311 -127.05423 71447 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06204 1185568 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False" -129.06984 1975377 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True" -130.07771 1343488 -131.08551 388971 "Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True" -132.08893 48002 -133.06477 1848389 "Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True" -134.06813 197781 -141.06985 117523 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07768 55761 -143.08551 176709 "Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -145.06473 217930 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -147.0804 60723 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True" -148.08818 144763 -149.0448 41347 -155.06029 85761 -201.12726 43998 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" - -NAME: Eugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1355.6 -PRECURSORMZ: 164.08314 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=CC(=C1)CC=C)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -73.04684 104731 -74.01512 83170 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -77.03862 1711648 "Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -78.0339 666443 -79.04168 851778 -80.04501 69470 -81.06992 144722 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03862 225808 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2506040 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05762 116217 -93.06995 519764 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True" -94.04137 574987 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04918 365796 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04644 235889 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" -103.05425 2910824 "Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" -104.06207 1594840 "Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" -105.06992 1088335 "Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" -106.07324 80955 -107.04917 358282 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.06486 79400 "Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True" -115.05427 364915 "Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" -117.06991 68239 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" -119.04916 147697 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" -121.0648 1762113 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" -122.03623 737520 "Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" -123.03961 69167 -131.04918 2837033 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05699 1599668 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06479 1647019 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True" -134.06818 159461 -135.04404 150539 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True" -137.05971 1138465 "Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" -138.06299 100032 -147.08041 450573 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" -149.05968 2542464 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" -150.063 204780 -163.07529 188031 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.08314 6569096 "Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False" -165.08649 579423 -209.01157 67793 -281.05102 109921 -285.00967 82918 -324.98636 73434 -355.06976 123911 -357.06644 95245 - -NAME: Isoeugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1452.1 -PRECURSORMZ: 164.08308 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N -INCHI: -SMILES: CC=CC1=CC(=C(C=C1)O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -75.02295 139431 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.01818 37425 -77.03858 475441 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -79.04166 404963 -81.06994 55579 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.00729 80657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10113 42873 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01516 34483 "Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False" -89.03856 63996 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" -91.05426 731806 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True" -92.05756 72370 -93.06995 162557 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True" -95.0492 90439 "Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.04438 205558 -97.04773 24818 -98.09651 84936 -103.04166 865621 -104.04948 342171 -105.04475 271049 -106.02885 67166 -107.04922 103264 "Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05423 106379 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True" -119.04916 148823 "Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True" -121.06475 421796 "Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True" -122.06818 35870 -131.04913 755331 "Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True" -132.05692 267118 "Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False" -133.06476 426164 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True" -137.05978 117986 "Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" -146.05998 196203 -147.05524 150795 -149.05971 591194 "Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True" -150.06313 28905 -155.06027 237477 -159.05524 68597 -160.06296 145563 -163.07529 141083 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.08308 2337211 "Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False" -165.08644 207798 -171.05521 84162 -184.08798 25253 -207.03244 29511 -225.04286 40788 - -NAME: 4-Methoxybenzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1285.7 -PRECURSORMZ: 138.06746 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H10O2 -INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(C=C1)CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -74.01508 92951 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -77.03858 2774913 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03387 794728 -79.04164 1427235 -80.04496 107511 -85.06479 227982 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -89.03858 391206 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05424 1328456 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.02566 426879 "Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False" -94.04132 3840171 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04913 853517 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -105.03351 1578123 "Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True" -106.04132 624961 "Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False" -107.04914 1278412 "Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05249 118930 -109.06479 8142086 "Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True" -110.06814 647871 -121.06476 3152403 "Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" -122.06811 335126 -123.044 369789 "Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True" -135.04401 795817 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -136.05186 191014 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" -137.05966 3625137 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -138.06746 3606238 "Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False" -139.07082 334375 - -NAME: Methyleugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1398.8 -PRECURSORMZ: 178.09866 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H14O2 -INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)CC=C)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -77.03857 3248478 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04642 1250218 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.04165 2942231 -80.04499 207903 -89.03859 1133909 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 448141 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05424 10097310 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05759 1154565 -93.06988 202868 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 189141 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04916 696896 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 565541 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05422 6558848 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.05757 957870 -105.0699 2086694 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.04131 317183 "Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False" -107.04913 9143905 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05248 929785 -115.05421 3883176 "Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" -116.05757 710846 -117.06984 1085768 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" -118.04122 283361 "Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False" -119.04913 1131142 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" -120.05695 665240 "Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False" -121.06474 767745 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" -131.04915 1712245 "Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05695 692877 "Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06476 411395 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True" -135.0804 3075233 "Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True" -136.08374 474723 -145.06471 505599 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07256 630792 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08034 9804147 "Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" -148.08368 1062419 -149.05962 802328 "Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" -151.07524 2029293 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" -152.07861 274838 -161.05962 197516 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.06741 191019 "Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False" -163.07523 7098975 "Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True" -164.07864 786647 -177.09088 450781 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" -178.09866 17681958 "Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False" -179.10199 2013476 - -NAME: Cinnamyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1309.5 -PRECURSORMZ: 134.07257 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H10O -INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N -INCHI: -SMILES: C1=CC=C(C=C1)/C=C/CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -74.0151 184973 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.01038 156293 -76.03077 230397 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 1958489 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 2513248 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04165 2104406 -80.04497 143106 -86.01511 84632 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02297 94677 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03858 722835 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 116462 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05424 6621026 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06203 8250774 "Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06543 611489 -95.04916 321075 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 468705 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05423 1702405 "Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.05756 242368 -105.06989 2165852 "Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -106.06513 532054 -107.07295 214884 -115.05421 3932489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06203 1235671 "Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False" -117.06984 373837 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" -131.04913 600050 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.0569 114052 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" -133.06477 1030751 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07257 1076250 "Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False" -135.0759 89327 - -NAME: Benzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1033.2 -PRECURSORMZ: 108.05694 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H8O -INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -74.01513 403741 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03861 9700787 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.03391 2074195 -79.0417 22872312 -80.04494 1820032 -81.06986 331267 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -83.04913 297664 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -89.03859 1893936 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04645 1216224 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05425 2312596 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -95.04917 1023117 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -97.06483 2255963 "Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O" -105.03353 670001 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -107.04915 6650090 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05694 6671440 "Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False" -109.06034 534567 -111.08044 645194 - - -NAME: Estragole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1202.2 -PRECURSORMZ: 148.08815 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O -INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(C=C1)CC=C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" -79.04168 3352284 -89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" -91.05427 18015294 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05762 1599755 -102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" -103.05427 6749555 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" -104.06206 1355521 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" -105.06993 9782420 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" -106.07327 970145 -107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 5539473 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" -117.06987 19592694 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" -118.07322 2317303 -119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True" -121.06479 12931898 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" -122.06815 995290 -131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06482 5294918 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" -134.06818 536167 -147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -148.08815 30406186 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" -149.09154 3059958 - -NAME: Benzyl benzoate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1776.6 -PRECURSORMZ: 212.08305 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H12O2 -INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04195 938126 -79.04164 2090052 -89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05756 922203 -95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -105.03348 32539244 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" -106.0368 2441540 -107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -152.06194 609541 -165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.08878 1500957 -193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O" -194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.07578 1930031 -212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False" - -NAME: Benzyl cinnamate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2110.2 -PRECURSORMZ: 238.0988 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H14O2 -INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04166 827043 -89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05758 839010 -95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -131.04913 9143830 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" -132.05247 997663 -147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True" -160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False" -165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.08878 119307 -191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -192.09318 11527729 -193.09659 1621159 -193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10431 950942 -203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" -219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" -220.08832 759191 -221.09137 139322 -238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False" - -NAME: Benzyl salicylate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1882.4 -PRECURSORMZ: 228.07799 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H12O3 -INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 8 -77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -79.04166 501621 -89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.0575 3918150 -121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True" -210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False" -228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False" - -NAME: Camphor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1156.5 -PRECURSORMZ: 152.11949 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H16O -INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C2CCC1(C(=O)C2)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.03387 466982 -79.04166 5408103 -80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False" -81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07323 1458468 -83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" -91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05765 318273 -93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.07329 766166 -95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" -96.08886 2387253 -105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True" -108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" -109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" -110.10899 1180636 -137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True" -152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False" -153.12285 328381 - -NAME: Eucalyptol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1037.8 -PRECURSORMZ: 154.13515 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H18O -INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N -INCHI: -SMILES: CC1(C2CCC(O1)(CC2)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -70.07324 365567 -71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O" -77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.04168 5654658 -80.04501 735426 -81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07326 383786 -83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07328 1776853 -95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" -96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" -97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" -109.09676 621510 -110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False" -111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" -112.08381 354631 -121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" -126.09946 437970 -136.1247 1488295 -137.12805 154333 -139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" -140.11508 1226432 -154.13515 1779026 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" -155.13838 186376 - -NAME: Coumarin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1446.8 -PRECURSORMZ: 146.03621 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6O2 -INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False" -86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" -90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" -91.0498 770538 -92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False" -118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" -119.04467 2651082 -146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" -147.03954 1831139 - -NAME: Limonene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1032.9 -PRECURSORMZ: 136.1247 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H16 -INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CCC(CC1)C(=C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.03393 1764476 -79.0417 18816324 -80.04501 3673388 -81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.04918 311014 -89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" -92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" -93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" -94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" -95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" -97.06487 2255899 -103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" -106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False" -107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" -108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False" -111.0805 678866 -115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.10121 6260196 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" -122.10454 589702 -136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False" - -NAME: Isomethyl-alpha-ionone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1479.9 -PRECURSORMZ: 206.1664 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H22O -INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N -INCHI: -SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 32 -77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.03384 729946 -79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" -81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05421 19043572 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" -92.05756 1536483 -93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True" -95.04913 1839285 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06989 8443182 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" -106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False" -107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" -108.08884 2350779 -109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True" -115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True" -121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True" -122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False" -123.08036 8940262 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" -131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True" -134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False" -135.08035 59527064 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" -136.08371 4431570 -145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True" -150.10378 11015068 -151.10713 1217273 -163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True" -191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" -206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False" - -NAME: delta-Iraldeine -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1500.3 -PRECURSORMZ: 205.15871 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H22O -INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N -INCHI: -SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 31 -77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True" -79.04169 106416 -91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True" -93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True" -95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True" -105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True" -107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True" -109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True" -115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True" -121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True" -123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True" -128.0495 42038 -131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True" -135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True" -136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False" -137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True" -145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True" -149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True" -150.10384 53626 -161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True" -163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True" -173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True" -176.11955 472533 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" -177.12292 67456 -191.14296 4151788 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" -192.14627 540478 - -NAME: Safrole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1296 -PRECURSORMZ: 162.06741 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H10O2 -INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N -INCHI: -SMILES: C=CCC1=CC2=C(C=C1)OCO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 28 -74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" -89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05759 409742 -95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" -103.05426 14206886 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" -104.06206 14034967 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" -105.06993 3057557 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" -106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False" -115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" -116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False" -117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" -119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True" -122.06817 322976 -131.04918 20943296 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05696 11329593 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06035 1845920 -134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False" -135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" -136.04739 664289 -161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.06741 28190808 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" -163.07077 3067274 - -NAME: Cashmeran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1493.7 -PRECURSORMZ: 206.16634 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H22O -INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N -INCHI: -SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" -77.03856 1814540 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" -78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False" -79.05422 2463108 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" -80.05756 249871 -81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True" -84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False" -85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True" -91.05421 7705850 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" -92.06203 1968605 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" -93.06989 2507284 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" -94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04913 199492 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True" -103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False" -105.06986 3613553 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" -106.0732 378333 -107.08548 6483648 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" -108.08884 651942 -109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True" -115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07759 164341 -119.08548 3174180 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" -120.08889 528152 -121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True" -121.10109 6190964 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" -122.10445 722073 -123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True" -128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.08893 221793 -133.1011 2382331 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" -134.1044 390642 -135.08037 4377674 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" -136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False" -143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -146.10443 204896 -147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True" -147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True" -148.12001 258105 -149.09595 2865356 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" -150.09921 564037 -158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14" -159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" -161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True" -163.11159 11112222 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" -164.11935 2366166 -165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -174.13567 474777 -175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True" -176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False" -177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True" -178.13046 248007 -188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20" -191.14282 15899966 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" -192.14613 2258648 -206.16634 8855552 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" -207.16969 1397502 - -NAME: Celestolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1696.1 -PRECURSORMZ: 244.181 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H24O -INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N -INCHI: -SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -92.04346 2593039 -93.05132 721312 -105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" -117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" -128.06143 4033858 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.0771 715921 -131.08493 4207516 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.08827 369849 -139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.07701 941978 -143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True" -145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True" -152.06128 963460 -153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07686 546139 -155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09254 1000989 -157.10036 733773 -159.11603 558837 -165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" -171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True" -173.09522 14969032 -174.09854 1937450 -183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -185.09515 1292289 -186.09839 403025 -187.14717 1664976 -188.1185 500689 -201.12636 703110 -229.15759 32605792 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" -230.16087 5736290 -231.16425 465113 -244.181 14749756 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" -245.1843 2726308 - -NAME: Phantolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1737.4 -PRECURSORMZ: 244.18102 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H24O -INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N -INCHI: -SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05708 461186 -117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07712 442873 -131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.07703 2241288 -143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11" -145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" -146.10382 537103 -152.06128 1044922 -153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.0769 746722 -155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09254 2443185 -157.10037 1574717 -159.11601 942428 -165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" -170.10811 1173260 -171.11592 2856790 -172.11928 467540 -173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True" -183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True" -186.13939 1443984 -187.14716 7484051 -188.1505 1086975 -199.1107 577317 -213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True" -229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" -230.16087 7240607 -231.16425 575325 -244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" -245.18433 1000284 - -NAME: Tonalide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1845.3 -PRECURSORMZ: 258.19778 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N -INCHI: -SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 46 -77.03857 420414 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.10118 395621 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True" -91.05425 4918840 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06206 1582310 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" -105.06989 482246 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05421 2090638 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06201 372945 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06985 496619 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -128.062 2960069 "Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06982 1888530 "Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07764 360786 -131.08551 1065711 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -141.06981 2796885 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07768 2355920 -143.0855 1704029 "Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.09329 469187 "Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False" -145.1011 5173900 "Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.10443 624470 -152.06195 925009 -153.06978 1559379 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07758 738617 -155.0854 1835349 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09325 1367710 -157.10107 2631013 "Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True" -158.10445 525997 -165.06979 611515 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -169.10107 781066 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.10881 840750 -171.11667 1310172 "Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True" -173.13232 941903 "Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True" -183.08034 482416 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.12456 571992 -185.09599 1303186 "Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True" -187.1116 11073620 "Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True" -188.11493 1494678 -199.14801 1287120 "Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True" -200.15587 455126 -201.12726 4964368 "Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True" -202.13057 763652 -213.12732 411656 "Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True" -227.14296 466864 "Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True" -243.17429 34874372 "Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True" -244.17755 6246278 -245.18097 483762 -258.19778 5737726 "Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False" -259.20117 1113655 - -NAME: Traseolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1831 -PRECURSORMZ: 217.14879 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N -INCHI: -SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -115.05371 2203380 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -128.06145 3045262 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06924 2520206 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.08495 2125707 "Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.0536 296342 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 3492021 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.07704 275760 -145.10049 909814 "Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True" -159.11604 964889 "Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True" -171.11592 5078112 -172.11926 1077045 -173.13158 4524123 -174.13495 658014 -185.13153 2645276 -215.142 17007714 "Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True" -216.14529 2692957 -217.14879 184345 - -NAME: Galaxolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1830.6 -PRECURSORMZ: 258.19662 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N -INCHI: -SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -76.03041 290565 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03823 396371 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -84.09302 248218 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 266053 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03819 493604 "Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -105.06942 312306 "Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.0537 2115083 "Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.05705 390843 -117.0693 349352 "Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -128.06143 2988800 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06924 2445327 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07269 396084 -131.08493 731799 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.05356 298525 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.06918 3364245 "Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True" -142.07701 2469096 -143.08482 2934842 "Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.08821 418408 -145.10046 878443 "Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" -152.06126 1051185 -153.06906 1985514 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07687 1018495 -155.08472 2324340 -156.09256 1761996 -157.10034 3207379 -158.10374 562953 -159.116 931186 -165.06906 1250721 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.07684 448621 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" -167.08466 929497 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" -168.09241 757716 -169.10028 1900262 -170.10815 1219884 -171.11592 4946132 -172.11929 1033323 -173.13158 952902 -181.10024 319981 "Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13" -182.10808 259126 -183.11592 1778630 "Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True" -184.12373 852251 -185.1315 2521546 -186.1394 673912 -187.11075 1394223 -188.11862 632415 -197.13152 648804 "Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True" -198.13925 1067441 -199.11075 764738 "Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True" -201.12636 1092152 -213.16272 9485570 "Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.16602 2064280 -225.16266 484718 "Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True" -227.14186 443196 -228.1862 630448 -243.17317 24290150 "Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True" -244.17647 4434435 -245.17976 412224 -257.18899 284730 "Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" -258.19662 4498180 "Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False" -259.19992 886333 - -NAME: Aldrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1940.1 -PRECURSORMZ: 332.89548 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6 -INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N -INCHI: -SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 166 -70.07742 177641 -71.08522 171676 -74.01479 85058 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 203477 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03825 454328 "Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True" -78.04609 82270 "Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05389 1332865 "Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.05723 90682 -81.9232 75395 -82.94463 100370 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97584 97805 -84.09302 240250 -84.98364 124825 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.00697 200685 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06445 134033 -85.1008 353565 -86.0147 160581 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02259 84084 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03818 106654 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -92.00302 82717 -93.0109 373415 -94.04094 92913 -95.97574 97011 -96.98356 212496 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0147 240233 -99.02252 204843 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11642 91227 -100.00705 117671 -101.01484 1145507 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.004 80407 -102.04603 170496 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01187 398164 -106.94453 205811 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97568 131130 -108.94158 262666 -108.98352 123286 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.99133 416902 -110.49297 86543 -110.9898 310917 -113.01474 202503 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" -114.97176 128477 -115.05373 168487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90546 118881 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90254 150427 -119.97556 116175 -120.98336 184345 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -123.02232 112677 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.01475 158685 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04579 108477 -126.97172 127178 -127.97025 89063 -129.93668 81764 -130.9444 117497 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93361 122411 -132.94145 165322 -134.97574 68735 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.97267 75498 -140.90526 208667 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.9024 264294 -144.94141 152810 -146.99881 98781 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -149.0226 137127 -150.04568 351892 -151.05341 188058 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06128 328214 -156.9597 102041 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95673 98532 -160.00662 120409 -164.90518 73688 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90225 152951 -168.9178 88418 -180.95978 84634 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -182.97549 135860 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.00647 117981 -184.97255 118804 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -186.02212 864875 -187.02991 258207 "Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl" -188.0191 286420 -189.02702 68073 -190.92067 741218 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -191.92392 78734 -192.91771 767828 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96761 179595 -194.91473 297216 -195.96464 140189 -200.88158 125181 -202.87868 183411 -204.8756 93896 -205.92554 73194 -206.97519 127597 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -208.92386 96879 -209.01076 148465 -213.88946 410739 -215.88652 550180 -216.93628 523654 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88364 333074 -217.93962 73703 -218.93335 450634 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.98303 1206975 -220.93048 146093 -220.99112 770361 "Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2" -221.9801 960035 -222.98819 529350 -223.97717 240980 -224.88164 115385 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -224.98498 90942 -225.88951 208048 -226.89729 545647 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88648 272590 -228.89436 582051 -229.88361 169820 -229.94408 374911 -230.89143 274213 -231.9411 216771 -233.93843 66312 -234.84258 283794 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -236.83964 448307 -238.83667 298111 -240.834 94780 -242.95148 76664 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -247.85039 409588 -248.85869 168967 -249.84744 681279 -250.85564 485652 -251.84439 472079 -252.8942 432262 -253.84154 144277 -254.89146 199070 -254.95183 1697762 "Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3" -255.96024 890171 -256.94888 1679928 -257.95718 855043 -258.94598 659103 -259.95432 263760 -260.85821 4068463 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -260.96179 94404 -261.8613 333687 -262.85522 6608206 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.85828 618644 -264.85223 4209659 -264.91296 137618 "Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4" -265.85513 471082 -266.8493 1346223 -266.91003 184949 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" -267.85226 171243 -268.8464 291628 -268.90683 84589 -290.92831 1584173 "Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True" -291.93109 220839 -292.92538 2006302 -293.92828 256630 -294.9223 987112 -295.82669 675509 -295.92493 123355 -296.91931 213076 -297.82376 1309095 -298.82684 103267 -299.82083 1044695 -300.82407 74824 -301.81787 447496 -303.81479 102898 -326.90485 178886 "Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True" -327.89389 82640 -328.90173 264404 -329.89066 77595 -330.89865 182364 - -NAME: Endosulfan -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2024.5 -PRECURSORMZ: 403.03317 -PRECURSORTYPE: [M+H]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Cl6O3S -INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 156 -70.07768 26184 -71.08549 20542 -72.08884 4194 -72.98387 4399 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01507 13354 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02289 9178 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -78.99445 25328 "Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO" -79.05421 19851 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92557 7567 -80.06199 3147 -80.91573 5573 -81.0335 3089 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" -81.06987 10217 -81.92354 4810 -82.94495 4517 "Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97614 17336 -84.09335 30306 -84.98396 28313 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.0648 24874 -86.01504 12306 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10445 3098 -87.02287 3994 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03853 5074 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -93.94122 6032 -94.93138 8337 -95.04909 4736 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -96.98399 14255 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.06479 10442 -97.10117 9040 -98.01516 21028 -98.07259 23310 -98.10896 28660 -99.04409 27534 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11678 44396 -101.96442 43285 -102.96296 41084 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" -103.96147 9445 -106.94494 15312 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97611 16364 -108.05688 3578 -108.96059 9966 "Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2" -109.10111 3592 -110.10889 6199 -110.95764 28209 -111.11676 4227 -116.90591 20174 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -117.9368 3297 -118.90298 36211 -119.94345 13244 -120.94188 8525 -120.96057 12350 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.02833 8146 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" -121.06467 20254 -122.94395 6347 "Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS" -122.9575 6644 -122.99941 8148 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.13237 3586 -128.06195 9935 -128.15581 4570 -129.01 3724 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -129.06976 4296 -129.93707 12954 -130.99141 8499 "Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2" -131.08543 8274 -132.9839 25857 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99162 8523 -134.99947 9486 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" -135.08034 7112 -136.00737 17617 -138.00453 2819 -140.90581 26526 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -142.90298 32116 -151.02394 6760 "Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS" -152.06186 4226 -156.9605 11736 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.95752 3667 -163.05402 5679 -164.90587 15544 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" -165.06969 10273 -166.90289 15678 -168.96036 8626 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" -169.06442 2750 -169.96822 94360 -170.97595 16993 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" -171.96532 62742 "Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S" -173.94957 7229 -174.96368 8681 "Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S" -179.92918 4739 -190.92145 17779 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" -192.93703 72804 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" -194.93414 54582 "Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S" -196.97501 13413 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" -200.88258 12945 "Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" -202.87956 20250 -203.92929 91395 -204.8765 7690 "Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O" -204.93721 77105 "Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3" -205.92642 95919 -206.93416 78660 "Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3" -207.03215 3252 -207.92339 41952 -208.03172 2662 -208.93127 22810 -213.89038 4764 -215.90591 3835 -226.89813 7911 "Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" -228.89549 7592 "Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3" -229.00113 4334 -234.84352 111863 "Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.852 4576 -236.84052 180890 -237.84834 12470 -238.8376 124358 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" -238.8981 180260 "Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4" -239.90665 47507 -240.83458 40326 -240.89517 265856 "Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3" -241.90362 56950 -242.83218 3872 -242.8922 155702 "Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True" -243.90076 26569 -244.90805 53944 "Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True" -245.89642 3576 -247.85112 5232 -249.86223 16979 -251.85994 8553 -260.85922 53653 "Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85629 76588 "Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3" -264.85327 51059 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" -266.85037 11536 -269.81244 86633 -270.90582 17078 -271.80948 169342 -272.81317 5699 -272.90292 3662 -273.80649 143601 -274.80975 3715 -274.87488 106368 "Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.8035 62474 -275.86432 9114 -276.87183 164203 "Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3" -277.80054 13272 -277.87521 14314 -278.8689 101744 "Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True" -279.87259 5643 -280.866 35280 "Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S" -284.02969 2774 -304.88538 71204 "Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True" -306.88226 106729 -307.88522 6426 -308.87933 68975 "Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True" -310.8764 23617 -339.85382 22275 -341.85101 45438 -343.84787 41651 -345.84497 13400 - -NAME: Heptachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1871.1 -PRECURSORMZ: 373.8128 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H5Cl7 -INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 135 -70.07739 263476 -71.0852 193256 -72.98362 72080 "Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True" -81.92321 71778 -82.94462 81505 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97578 111020 -84.09301 284248 -84.94167 147823 -85.00693 217062 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06442 137723 -85.10078 692039 -86.01469 109288 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -94.9679 79974 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97573 96559 -96.98355 421688 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.98206 403895 -98.0147 170956 -98.10859 95835 -98.99918 516011 "Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True" -99.11639 106698 -100.00696 3857399 -101.01036 290316 -102.00404 1243074 -103.00742 134790 -103.05375 138697 -106.94449 82882 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97556 144783 -108.98348 157926 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -113.96394 191212 -114.96245 406553 -115.97033 231577 -116.90541 219326 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90249 342301 -119.94297 215718 -120.89951 179778 -120.94141 118814 -122.01454 101573 -123.02228 166384 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03011 106500 -125.038 82117 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -129.93658 149810 -130.9444 69415 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.95219 504321 -131.97552 67955 -132.9507 593791 -132.98335 87135 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.45229 68627 -133.94926 392270 -134.97563 664421 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -135.9649 172069 -136.97267 372132 -140.90529 289623 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 300183 -144.89934 114427 -157.99094 73718 -158.9988 150127 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -160.00658 528204 -161.00993 87460 -162.00366 158231 -164.90501 151355 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90212 185756 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.93639 237290 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" -169.96744 65713 -170.93341 143150 -182.97536 125311 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97235 75388 -192.9176 96634 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96744 607111 -194.97533 186017 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.96448 417843 -196.97238 85367 -197.96141 70852 -200.88174 101981 "Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" -202.87875 154799 -203.92844 120526 -204.87567 97407 -205.92551 119332 -216.93623 230694 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -218.93327 230036 -222.98146 84457 -227.92845 121342 -228.93628 101263 -229.94403 950855 -230.93352 175994 -231.94107 859297 -232.94418 122255 -233.93808 266484 -234.84256 1778175 "Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85074 600006 -236.83958 2976981 -237.8477 1044661 -238.83659 1961412 -239.8447 690212 -240.8336 700361 -240.89403 87822 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.84187 238663 -242.83076 115939 -250.89732 99707 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.89415 129094 -254.89151 67022 -263.90497 933872 -264.91269 246171 -265.90201 1205287 -266.90973 267821 -267.89905 615887 -268.90793 141431 -269.81137 3275228 -269.89624 124295 -270.81467 171862 -271.80835 6382147 -272.81162 335156 -273.80539 5028100 -274.8085 257477 -275.80234 2098279 -276.80557 108965 -277.79944 503315 -298.87351 251577 -299.88162 134566 -300.87057 400256 -301.87897 175869 -302.86762 277915 -303.87573 119276 -304.86462 76296 -334.84998 595616 -335.85358 66965 -336.84702 1145708 -337.85034 114240 -338.84393 892205 -339.84705 98616 -340.84097 397252 -342.83758 90355 -369.81882 89592 "Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False" -371.8157 207108 -373.8128 185914 -375.80978 111903 - -NAME: cis-Heptachlor epoxide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2026.1 -PRECURSORMZ: 389.80774 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H5Cl7O -INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N -INCHI: -SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 193 -70.07742 279853 -71.08523 177786 -72.98366 91164 "Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.01477 63609 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -74.99928 66745 "Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -81.03317 2056382 "Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" -81.9232 60463 -82.0365 142280 -82.94463 218478 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97582 111557 -84.09302 319740 -84.9417 323459 -85.00694 178886 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 619563 -86.01472 156325 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.99924 590087 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99629 214714 -89.03818 221054 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -94.96796 82649 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97575 124585 -96.98356 237685 "Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True" -98.01468 137643 -98.98055 128989 -99.11639 83121 -106.94454 234406 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 146974 -108.46789 101152 -108.94151 347675 -108.98347 197476 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.46639 117550 -110.0146 96458 -110.95725 101179 -111.02242 153230 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -114.994 602328 "Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True" -116.90544 238676 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -116.991 191103 -118.90252 279382 -119.9755 154752 -120.89951 92731 "Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O" -120.98341 245802 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.9726 73381 -122.9757 529330 "Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2" -124.97279 290566 -126.44679 75065 -129.93657 143750 -130.94437 136183 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93372 129834 -132.94136 210304 -140.90532 367870 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90237 417064 -144.8994 206725 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" -144.9413 82149 -146.99889 314763 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -148.00662 75598 -148.99585 121815 -149.02258 115737 -150.97046 293979 "Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O" -152.96742 178149 -154.94403 85082 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -156.95982 167329 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95694 96594 -164.90511 158565 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90218 259666 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.91783 161890 -169.96773 97224 -180.95962 234476 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.96747 252647 -182.91571 336264 "Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O" -182.97533 614913 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96463 171182 -184.91274 415098 -184.97237 229749 -186.90973 106617 -190.92062 411414 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91776 418680 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.92117 61139 -194.91476 144873 "Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O" -200.88164 141747 -202.87884 200874 -203.92853 278670 -204.87598 175628 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.9364 78856 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92555 251357 -206.93349 83247 -207.92271 79521 -213.88948 164928 -214.92056 83591 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.88655 324863 -216.93631 1078112 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.92563 317325 -218.93332 962800 -219.92313 222403 -220.93047 296279 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -221.9202 103165 -224.88164 74894 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.88953 96617 -226.89734 256181 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88657 137554 -228.89438 215973 -229.88385 71980 -230.89163 89757 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -232.93109 88551 "Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O" -234.84262 1090444 "Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -234.92798 71101 -235.85149 105721 -236.83963 1781298 -237.8894 297193 -238.83666 1156654 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.89738 146045 -239.88648 267444 -240.83366 377044 -240.89432 199705 -241.88348 113660 -242.83086 63311 -242.89127 104712 -244.93091 96156 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" -245.93896 120709 -246.92801 78410 -247.85037 106597 -247.9361 85464 -248.85831 101916 -249.84741 182838 -250.89717 1053153 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.84445 135972 -251.90584 403706 -252.89421 1374350 -253.84157 58378 -253.90283 369965 -254.89142 823106 -255.90002 170015 -256.88879 320936 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" -258.88605 95159 -260.85821 1332792 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -261.86151 85834 -262.85522 2173622 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.85837 151115 -264.8523 1388188 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -265.85553 100973 -266.8493 483580 -268.84647 107291 -269.81137 338715 -271.80844 633755 -272.85821 124209 "Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True" -273.80551 531677 -274.85522 155065 "Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6" -275.80249 232986 -275.86322 109212 -276.85226 99186 "Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O" -277.86066 61327 -278.89191 149734 "Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O" -279.89987 636380 -280.88922 252086 "Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O" -281.89688 840756 -282.88629 188431 -283.89386 386298 -284.81589 132037 -284.90164 68343 -285.89059 82121 -286.85483 90185 -286.87372 443779 "Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5" -288.87079 603399 -290.86786 381721 -292.86499 116737 -297.86603 68570 -299.86264 96378 -301.85968 60487 -314.86844 746391 "Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True" -315.8714 72431 -316.86536 1222992 -317.86826 115399 -318.8624 835895 -319.86551 80122 -320.8595 280259 -324.84653 93455 -326.84412 67194 -332.83432 153950 -334.83145 289832 -336.82858 238542 -338.82483 99116 "Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O" -350.84488 3011829 "Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True" -351.84827 325409 -352.84183 5820915 -353.84524 627164 -354.83884 4702966 -355.84219 509230 -356.83588 1971814 -357.83929 204856 -358.83282 468435 -360.82968 59998 -385.81372 71043 "Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True" -387.81076 167463 -389.80774 156840 -391.80478 83408 - -NAME: Endosulfan sulphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2328.8 -PRECURSORMZ: 422.80997 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Cl6O4S -INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 167 -70.07741 139787 -71.08521 87795 -74.01477 12223 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03825 16525 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.92527 21656 -81.92323 24025 -82.94465 30847 "Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97582 32485 -84.09303 100793 -84.98361 68509 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.06445 44239 -85.1008 218862 -86.01473 31243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10412 13875 -87.02259 20013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.93099 14596 -95.93879 24662 -95.97562 14400 -96.98357 21711 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0358 24324 -98.10859 41065 -99.02251 39661 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 77203 -101.96404 127826 -102.96255 118641 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" -103.96106 34890 -106.94453 44667 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97556 28972 -108.94154 51618 -116.90546 46964 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90251 76581 -119.943 61690 -120.94155 73724 -121.02781 62339 "Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2" -121.06421 26472 -122.99889 33593 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -129.93654 23102 -130.9444 19793 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93356 12321 -132.98337 59712 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.99116 10488 -134.07191 11834 -134.99901 17710 "Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl" -136.00674 37247 -140.90526 63104 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 79187 -144.89932 25378 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" -145.96773 13390 -147.11609 10237 -149.02258 12490 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" -152.06126 11841 -156.95987 43876 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95686 31788 -164.90482 30299 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.9021 48484 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.91782 36361 -169.96759 170800 -170.95676 43352 "Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3" -171.96462 114685 "Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S" -172.97256 17329 "Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S" -173.94904 18918 -179.92865 10734 -181.92566 10689 -190.92076 89137 "Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S" -191.00011 10275 -191.9287 15837 -192.91774 138366 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.97934 50283 "Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2" -193.92531 14762 -194.93318 77683 "Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S" -200.88155 58949 -202.87871 80651 -203.92848 182471 -204.87588 41718 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.93639 119101 "Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S" -205.92555 191792 -206.93347 120074 -207.03137 28672 -207.92267 71503 -208.93037 38741 "Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O" -213.88942 22045 -215.8862 29863 -216.93593 34935 "Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S" -217.88354 9880 -218.93289 35917 -220.93057 13207 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -224.88171 12392 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.8894 17396 -226.89723 453938 "Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" -227.90042 58631 -228.89432 556679 -229.89764 52312 -230.89131 284496 -231.89491 18317 -232.8884 59967 -234.84259 395308 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.8508 97523 -236.83963 661820 "Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S" -237.84795 168417 -238.83667 420563 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.8972 223271 "Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S" -239.84492 195085 -239.90524 92587 -240.83376 145033 -240.89423 294533 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" -241.84163 37703 -241.90237 145113 -242.83072 23335 -242.89143 156716 -243.89993 52775 -244.88849 36218 -247.85043 12873 -249.84752 16525 -250.89728 96513 "Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S" -251.90546 67430 -252.89426 130194 -253.90242 72598 -254.89151 66944 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -255.89941 32045 -256.90778 101367 "Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O" -258.90485 101618 "Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S" -260.85828 157998 "Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85522 190102 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.86325 12749 -264.85232 116277 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -266.84949 43460 -269.81134 502628 -270.81482 27554 -270.90463 14000 "Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4" -271.80841 980783 -272.81171 56106 -273.80545 782545 -273.8656 32540 -274.80905 42694 -274.87381 158136 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.80243 331642 -275.86316 70271 -276.80551 12792 -276.87085 255121 "Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S" -277.79938 78220 -277.85971 57912 -278.86783 167746 -279.87131 16551 -280.86487 54385 "Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S" -281.04977 25771 -286.87372 122786 "Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True" -288.87082 203556 "Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6" -289.87405 11856 -290.86786 125539 -292.86511 43365 "Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S" -308.83469 20591 "Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True" -310.83197 36562 "Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3" -312.82864 29301 -354.8298 31804 -356.82696 48809 "Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S" -358.82431 39222 -384.84064 167429 "Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True" -385.8447 14415 -386.83771 270680 "Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4" -387.84058 26843 -388.83456 184373 -389.83795 15376 -390.83173 60628 -419.80957 59112 "Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False" -421.80637 113096 -423.80322 87925 -425.80032 34503 - -NAME: Endrin ketone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2430.1 -PRECURSORMZ: 381.86227 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 234 -70.07741 143563 -71.08521 96487 -72.98366 71606 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01479 39699 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 82203 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03824 158965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04608 22292 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0539 192355 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92523 23414 -80.06168 19959 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -81.06955 18686 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -81.92323 31492 -82.9446 68004 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.04878 32309 "Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False" -83.08518 27467 -83.97579 31263 -84.09302 131523 -84.94167 111036 -84.9836 63454 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.1008 332139 -86.01472 82131 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.50701 189172 -87.02257 114608 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50552 68289 -88.03037 21427 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03818 61838 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.48755 32355 -92.04915 67373 -95.93883 18757 -96.98357 66559 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01476 42847 -98.10859 84829 -98.99919 213661 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11641 91770 -100.05146 54383 -101.01485 279694 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04603 66891 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01187 72208 -103.05377 91463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48738 72390 -104.02522 44510 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.0616 45136 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.48598 79231 -105.03307 33199 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -105.06944 28936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -105.49382 20420 -106.0409 16265 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -106.9445 64891 "Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" -107.04868 48328 "Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.97562 22714 -108.05653 62331 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" -108.94157 117587 -110.95716 23408 -110.99912 72024 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -111.04357 68816 -112.0469 20920 -113.01477 256742 "Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl" -114.01816 45571 -115.05371 110289 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -118.04079 18856 "Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O" -118.94444 27113 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" -120.98338 26993 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.02779 25744 -122.47409 21207 -122.97802 21137 "Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2" -122.99912 72682 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01464 42204 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04584 44302 -128.06146 19523 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.05402 16851 -130.99091 21663 -132.96001 97552 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" -133.9678 17746 -134.97566 153791 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.00678 83817 -136.97269 151749 -137.03795 92699 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.00392 19427 -138.04572 97340 -139.00504 60671 -139.05356 442800 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05698 87651 -141.00194 19997 -141.0692 24927 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.94431 28431 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" -144.91803 17936 -144.98323 24666 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.96773 59534 -146.9756 298899 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" -147.96489 93473 -148.00662 38426 -148.9726 275474 -149.0226 315630 -150.02612 20134 -151.0114 65798 -151.02333 66746 -155.08487 18343 -156.95987 36727 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.97545 104421 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" -160.00665 34963 -160.9726 56382 -162.02211 74682 -164.01936 15828 -166.92082 71399 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" -168.91791 82481 -169.96742 79795 -170.91492 33794 "Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O" -170.97545 51006 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -171.95097 62465 -172.96585 66495 "Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3" -173.01434 330162 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -174.02223 79629 -175.01141 135644 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" -175.03003 321016 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" -176.03337 40253 -177.02695 68344 -179.92856 116060 -180.93643 123336 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" -181.92557 144962 -182.97539 306637 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.92278 71251 -183.96478 30358 -184.97243 168229 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -186.96954 18983 -189.05368 17819 -192.93634 152546 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" -193.94417 47215 -194.93347 144418 -195.98305 162125 -196.9305 89444 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" -196.99088 40597 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" -197.98024 83921 -198.98819 23787 -200.88165 30140 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" -202.87869 43298 -203.92853 37175 -204.87569 17038 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -205.94405 108981 -206.91554 55703 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" -206.9753 174654 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -207.03139 45704 -207.94118 129924 -208.0305 48544 -208.93129 203657 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.99092 601713 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.9803 62610 -209.99904 171381 -210.92833 98741 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" -210.98798 311232 -211.99586 69784 -212.92531 26170 -212.98514 45143 -213.88946 153895 -214.89742 56175 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.88652 184444 -216.93626 229026 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88362 83809 -218.93327 241613 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.93662 19018 -220.93036 54831 -220.94887 111372 "Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4" -226.89712 58816 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -228.89429 66042 -229.94388 54641 -230.8914 33978 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -231.94128 51902 -232.94873 17083 -235.97815 34294 -236.98593 28136 -237.97498 25222 -238.98288 19537 -240.89407 29910 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.88414 34496 -242.95184 657300 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.88148 29690 -243.96072 179676 -244.9489 835680 "Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4" -245.95761 194053 -246.94592 386420 "Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O" -247.85043 409682 -247.95471 61746 -248.85931 43663 "Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5" -248.96187 81359 "Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O" -249.84741 670461 -250.8564 125813 -251.84448 434528 -252.89418 144456 "Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5" -253.84146 130265 -254.9099 79256 "Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5" -255.83847 19195 -256.90665 16358 -260.85831 58504 "Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5" -262.85535 88557 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -264.85236 54081 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -270.94687 75910 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" -272.94385 103146 -274.95941 40414 -275.84543 17719 -276.871 24253 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -276.91306 17744 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" -277.8421 29698 -277.92056 76491 -278.90997 30440 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" -278.92838 606903 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -279.91779 145190 -280.92545 848748 -281.04987 19063 -281.92783 118178 -282.92246 460402 -283.92471 40517 -284.91934 119307 -306.9231 88923 "Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.92023 157773 -310.91751 111738 -312.9324 67655 -314.90482 1019649 "Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True" -315.90808 122645 -316.90173 1582749 -317.90497 153447 -318.89877 1003052 -319.9021 112189 -320.89584 332499 -321.89929 37522 -322.89297 49473 -342.89948 161219 -343.90326 21600 -344.89645 260246 -345.89996 39810 -346.89365 172344 -347.89743 18869 -348.89062 51758 -349.87305 23590 -351.8707 45923 -353.86798 27688 - -NAME: trans-Chlordane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2079 -PRECURSORMZ: 409.78943 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6Cl8 -INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N -INCHI: -SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 140 -70.0774 349496 -71.08521 247398 -72.98364 125087 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.99931 180742 "Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -82.94463 223835 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97579 115395 -84.09302 351272 -84.94169 332199 -84.98362 173653 "Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" -85.1008 878833 -86.01472 135233 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02254 166569 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.06166 396613 -95.97566 109394 -96.98356 264655 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.98208 119269 -98.01469 302475 -98.99919 486185 "Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" -100.00699 366115 -101.0148 208578 "Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" -102.00404 201660 -102.96251 106579 -106.94452 176669 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 144439 -108.9602 405372 "Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95716 149386 -114.96247 196680 -115.97038 106585 -116.90545 502556 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.9025 615306 -119.94297 253054 -120.94144 357718 -123.02226 139710 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -129.93657 112485 -131.95222 279092 -132.95071 417889 -133.94917 125048 -134.97568 293320 "Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" -136.97273 221778 -140.90529 324005 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 420468 -144.89931 209468 -156.95978 107777 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95688 120578 -160.00659 309270 -162.00377 103321 -164.90509 152080 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90213 257199 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.9178 186558 -169.96753 199994 -171.96463 109101 -182.97537 205091 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97234 118094 -190.92058 325203 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91772 382134 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96736 295857 -194.9148 279659 -194.97527 159215 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.98312 472814 -197.98004 186747 -200.88162 213762 -202.87866 306826 -203.92847 361223 -204.8756 278869 -204.93649 135591 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92555 323618 -207.92259 109040 -215.88654 143230 -216.93625 265461 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88336 137360 -218.93321 301399 -220.93054 116642 -226.89722 273358 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88638 188959 -228.89433 319757 -229.92587 141712 -229.94398 754146 -230.89148 228888 -230.93324 127704 -231.94107 604616 -232.94423 98158 -233.93808 185848 -234.84259 1647535 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85103 282668 -236.8396 2692353 -237.84805 532176 -238.83666 1863714 -238.89763 116997 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" -239.84508 464036 -239.88628 189361 -240.83368 594993 -240.89446 163996 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" -241.88365 203692 -250.89731 152799 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.89418 249193 -254.90993 169571 -260.85818 869427 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85519 1425186 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" -263.90497 1589231 -264.85226 1203362 -264.91254 305031 -265.90198 1992619 -266.84943 304329 -266.91077 405038 -267.89905 932955 -268.90649 187772 -269.81134 1112481 -269.89609 203044 -271.80841 2202841 -272.81158 132172 -273.80548 1786018 -274.80847 176325 -275.8024 736620 -276.87067 127779 "Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6" -277.79941 181447 -298.87354 712869 "Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5" -299.88065 110618 -300.87057 1181892 -301.87936 185454 -302.86758 832710 -303.87518 109055 -304.86459 316491 -334.84998 474438 -336.84702 966695 -338.84406 853166 -340.8411 396941 -342.83771 115026 -370.82657 4340910 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" -371.82983 456282 -372.82352 9745980 -373.8269 1067702 -374.82056 9376621 -375.82398 1018617 -376.81754 4983295 -377.82089 510876 -378.81461 1574483 -379.81799 160619 -380.81162 291972 -407.7926 141779 -409.78943 162855 - -NAME: cis-Chlordane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2112.9 -PRECURSORMZ: 409.78925 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6Cl8 -INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N -INCHI: -SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 158 -70.07741 188076 -71.08521 164267 -72.98364 123121 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.01476 94408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -74.99932 215490 "Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -77.03824 124151 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.94462 223335 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97578 121520 -84.09301 254588 -84.94165 316920 -84.98361 169013 "Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" -85.10079 371223 -86.01469 123597 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 169186 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.06165 256365 -95.97573 103805 -96.98357 324265 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01468 322705 -98.99918 487658 "Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" -100.00698 511762 -100.99625 105110 -101.01485 250702 "Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" -102.004 267907 -102.96256 132992 -103.05376 123712 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -106.9445 156835 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 141365 -108.96016 482922 "Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95717 227198 -113.96397 96482 -114.97185 213995 -115.97032 147128 -116.90546 438430 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90252 568369 -119.94296 257783 -120.89954 337171 -120.98344 200586 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -122.99898 164555 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -125.03791 102503 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04578 90784 -129.93654 118063 -130.9444 90226 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.95224 331678 -132.95073 461581 -132.98332 118254 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.94937 162268 -134.97566 395564 "Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" -136.00688 105823 -136.97266 285780 -140.90529 306114 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90231 404038 -144.89934 177763 -156.95975 125103 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.9568 109666 -160.00661 342444 -162.00371 102802 -164.90518 152913 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90218 265857 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.93637 253303 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" -169.96754 182989 -170.9335 133909 -171.96454 111411 -182.97524 191692 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97243 114164 -190.92062 306060 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91772 346393 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96742 345403 -194.91481 246727 -194.97522 137098 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.98309 453389 -197.98016 186687 -200.88165 158971 -202.87869 286512 -203.9285 330379 -204.87587 247707 -204.93662 131860 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92552 330246 -207.92268 112729 -213.8896 87796 -215.88649 131010 -216.93625 311608 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88342 135852 -218.93327 335937 -220.93039 114453 -225.88927 88671 -226.89717 340856 -227.88652 195951 -228.89435 416828 -229.92598 139017 -229.94398 758801 -230.89143 283756 -230.93333 132558 -231.94101 635851 -233.93814 203959 -234.84258 1459338 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85138 162479 -236.83962 2528259 -237.84831 360735 -238.83666 1761046 -238.89726 174789 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" -239.84526 376572 -239.88632 178049 -240.83368 708240 -240.8941 179105 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.8835 178462 -242.83087 174734 -250.89714 205507 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.8943 249798 -254.90999 166028 -260.85818 931228 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85522 1583974 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.90494 1702255 -264.85223 986196 -264.91263 293900 -265.90198 2124368 -266.84927 286645 -266.9097 356102 -267.89902 1012990 -268.90793 150503 -269.81137 1045692 -269.89597 224764 -271.80838 2030712 -272.81116 110013 -273.80545 1631470 -274.80859 166895 -274.87381 100593 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.80237 715686 -276.871 132602 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -277.79947 164102 -284.81592 98771 -298.87351 931421 "Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5" -299.88107 133731 -300.87057 1541904 -301.87787 263187 -302.86764 1031353 -303.87512 149238 -304.86462 360160 -334.85001 697995 -336.84705 1377728 -337.85007 129525 -338.84396 1144466 -339.84714 91712 -340.84106 490954 -342.83829 143079 -370.82657 3843396 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" -371.8298 385107 -372.82352 8577957 -373.8269 843867 -374.82053 8305628 -375.82385 795396 -376.81754 4364256 -377.82092 463355 -378.81454 1386805 -379.81805 150836 -380.81183 260868 -407.79233 201484 -409.78925 270967 -411.78635 168106 - -NAME: Endrin aldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2275.8 -PRECURSORMZ: 373.01865 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N -INCHI: -SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 279 -70.07766 69710 -71.08547 63852 -72.98389 64507 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01504 30925 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02291 55395 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03853 117129 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 22102 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0542 89419 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92557 19428 -81.06986 33408 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -81.92356 16261 -82.94489 55727 "Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97608 44335 -84.09335 129554 -84.98392 130635 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.06476 89014 "Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True" -85.10112 235066 -86.01504 96716 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10446 19075 -86.50732 83929 -87.02289 90530 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50579 22131 -89.03851 39308 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 19274 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -92.04943 17909 -94.04129 42559 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.0491 35318 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08548 32048 -95.97615 44289 -96.98392 84748 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01507 44622 -98.99958 187511 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11678 19698 -100.00734 29399 -101.01521 285292 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04639 46308 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01218 80585 -103.05416 88763 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48776 102827 -104.02561 25586 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.06198 23664 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.48634 71061 -105.06983 18200 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.94491 88680 "Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False" -107.97598 52399 -108.94195 135309 -108.98389 83373 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -110.01502 50462 -110.99954 53692 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -111.02274 78742 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -113.0385 86447 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.99439 86250 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" -115.05415 118477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90588 33428 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -116.98684 27958 -118.90299 50747 -119.97595 14458 -120.90014 14599 -120.96053 148646 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.06468 43210 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -121.47601 20805 -122.47456 20747 -122.95754 142207 -122.99947 75477 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -124.99647 20737 -125.01524 54398 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.04631 39666 -129.01004 76723 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -130.94487 56971 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.04907 31214 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -131.08542 43619 -132.96053 175022 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -132.98381 28335 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.96832 29838 -134.95755 137974 -136.00732 42407 -136.97321 37370 -137.01514 49079 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -137.03848 179104 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -138.04626 129333 -139.05408 329230 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.05745 42737 -140.9059 43458 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -142.94478 80963 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" -144.94189 44305 -145.96831 71247 -146.99939 194728 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" -147.9653 76567 -148.9554 282938 "Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O" -149.02313 378734 -150.95245 131017 -151.0239 29297 -152.94939 21278 -155.08519 19066 -156.9605 54615 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.97606 155730 "Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2" -160.00719 41004 -160.97316 91429 -162.02292 71290 -162.97041 21042 -166.92142 56641 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" -167.07265 15952 -167.929 15603 -168.08052 15791 -168.93727 115304 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" -169.96822 65755 -170.93425 104938 -170.99928 56213 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" -171.95151 91045 -172.00688 87885 -172.96629 55642 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" -173.015 597376 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02286 108547 -175.01204 256667 -177.06953 17051 -177.91338 17976 -179.9292 95574 -180.0805 31454 -180.96043 121150 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.96816 167455 -182.93408 96297 -182.97598 272567 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" -183.9651 83829 -184.93195 250541 "Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O" -184.97301 120749 -186.92908 130568 -188.92613 34939 -189.05437 15483 -190.92137 30395 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" -192.93704 142511 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" -193.94473 114838 -194.09636 25501 -194.93414 120898 -195.98386 234454 -196.93117 71745 "Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O" -196.99182 35045 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" -197.98088 100027 -198.9752 19199 "Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O" -199.97838 16540 -200.88222 26297 "Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4" -202.01762 37486 -202.03542 16639 -202.898 140663 "Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4" -203.92937 92787 -204.89516 189353 -205.92628 97640 -206.89232 108926 "Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O" -206.97609 435046 "Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2" -207.92337 29913 -207.98392 138324 -208.9316 23337 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.97319 218327 "Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3" -208.99174 670375 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -209.98106 153862 -210.1275 255690 -210.96982 37193 -210.98877 323757 -211.13086 47197 -211.99184 48362 -212.98561 43623 -213.89035 115435 -214.89815 162379 "Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4" -215.88736 172210 -216.89522 184836 -216.93707 474981 "Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3" -217.88449 130188 -217.94017 61288 -218.93411 386336 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.98372 62304 -220.93141 165654 "Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True" -221.98091 21368 -222.9292 70423 "Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O" -225.04266 29687 -226.89813 95898 "Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4" -228.8951 123223 "Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5" -229.94501 96456 -230.8921 77588 "Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O" -231.942 95403 -233.939 33374 -234.84355 16907 "Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True" -234.94756 33735 "Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O" -236.01064 17377 -236.84055 36333 -236.98682 65605 "Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O" -237.89015 22523 -238.83766 15051 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" -238.89819 19554 -239.88742 57005 -240.93698 91511 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" -241.9033 82652 -242.9342 116973 "Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4" -242.95277 1053318 "Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3" -243.94267 43290 -243.96166 271982 -244.88983 65056 "Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O" -244.94983 943396 "Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4" -245.95869 246944 -246.88713 18150 -246.94687 314425 "Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False" -246.96527 30216 -247.85133 896008 -247.95462 49544 -248.86015 103692 "Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5" -248.94389 39204 -249.84836 1445287 -250.85713 313049 -251.8454 979057 -252.89519 308096 "Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5" -253.8425 331838 -253.94466 107990 -254.89218 154293 "Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O" -254.91095 61563 "Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5" -255.83946 48480 -255.90091 237915 -256.88937 29643 -256.94946 39760 "Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4" -257.89789 225004 -259.89496 83915 -260.85916 59776 "Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5" -261.89209 15854 -262.85632 90483 "Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6" -263.90598 33824 -264.85306 59563 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" -264.91385 23129 -265.90314 34286 -266.91074 33347 -267.90006 14581 -268.90814 17456 "Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O" -270.94775 81117 "Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O" -271.95517 28767 -272.94479 83683 "Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O" -273.95328 27517 -274.94168 28411 -276.91376 252920 "Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4" -277.92239 48285 -278.92941 935692 "Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4" -279.93222 128767 -280.92645 933456 -281.21356 22409 -281.92923 124634 -282.92358 403292 "Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O" -283.9733 26824 -284.92062 79420 -286.87482 37221 "Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True" -288.91382 138897 "Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4" -289.92212 53679 -290.86862 34260 "Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O" -290.91083 151464 -291.91879 59835 -292.90793 57352 "Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False" -293.91565 27152 -304.86645 18245 "Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O" -306.92426 104934 "Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.9213 143263 -309.92465 15766 -310.91852 73613 -312.89038 47643 "Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True" -314.90591 261816 "Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True" -315.90927 32589 -316.90286 345290 -317.90613 39270 -318.89993 210340 "Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True" -319.90341 19524 -320.89712 65068 -322.83258 26554 -324.82932 19946 "Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O" -324.89056 32276 "Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5" -326.88721 51953 "Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6" -328.88467 39044 "Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True" -330.88171 19628 "Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O" -342.9007 668237 "Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True" -343.90418 89954 -344.8978 1083137 -345.90112 141636 -346.89484 688884 -347.89832 88802 -348.89182 231349 -349.8952 30482 -350.88846 40168 - -NAME: Endrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2205.3 -PRECURSORMZ: 350.88831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 247 -71.0852 44156 -72.98364 68704 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01476 60374 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 84647 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03823 325373 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05389 431896 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92526 37130 -80.05724 47095 -81.03316 1105068 "Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" -81.92322 51159 -82.04096 207078 -82.9446 104024 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97581 64244 -84.09302 78416 -84.98363 130343 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.00694 182539 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06446 120464 "Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True" -86.01469 140261 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.507 97168 -87.02255 123074 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50559 33625 -89.03818 63949 "Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True" -95.04875 83048 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.97568 56647 -96.98357 136937 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01467 118728 -98.10858 95302 -98.99918 246253 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -101.01483 247301 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04595 40427 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05376 68219 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48741 52474 -104.48593 43963 -105.03303 41909 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -105.06945 47082 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.9445 146522 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.04867 47600 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.97565 82870 -108.05648 34048 "Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False" -108.94151 175278 -108.98354 78731 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -110.01466 30656 -110.99911 94232 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -113.01472 376508 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" -114.0459 37613 -115.01176 125021 -115.05371 127518 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.9054 80957 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90247 94046 -119.97558 51768 -120.98335 106103 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.06416 72736 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.99899 97101 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -125.01472 56652 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.0458 56938 -129.00946 59148 "Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO" -129.06932 77817 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -129.93657 37795 -130.94437 83961 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.08482 33866 -131.93359 45010 -132.01999 43179 -132.96002 184741 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" -132.98329 56278 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -134.97565 204368 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.00678 78536 -136.97266 80449 -137.03793 216722 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.04575 115672 -139.00508 77676 -139.05357 442467 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.0613 62527 -140.90533 96608 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.00217 31165 -142.90236 132100 -144.94142 62475 -145.9677 73321 -146.97556 489055 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" -146.9988 107130 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -147.96486 120061 -148.9726 346586 -149.02257 522794 -150.02594 29881 -150.95183 113865 -151.01164 73234 -156.95976 75272 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.97546 153033 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" -160.00671 65783 -160.9725 86812 -162.02225 114471 -162.97028 51586 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" -164.90523 28957 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.92078 159265 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" -168.91783 153779 -169.96759 134455 -170.93372 92311 -170.99872 49555 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -171.96462 118590 -172.96584 51936 -173.01436 545985 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -174.02234 93220 -174.97026 110701 "Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O" -175.01137 380280 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" -176.96745 101927 "Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O" -177.02713 33218 -179.92857 96946 -180.93637 251725 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" -181.92564 158623 -182.97534 471387 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96426 75621 -184.97237 241174 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -190.92065 311253 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91774 562180 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.9363 263332 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" -193.96751 98768 -194.93336 359537 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" -195.94139 66022 -195.98315 239435 -196.93053 110977 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" -196.9911 33700 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" -197.98015 105494 -200.88165 95577 -202.01695 41671 -202.87872 137898 -203.92841 160184 -204.87592 152713 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.93649 94281 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92558 187951 -206.91551 32197 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" -206.93344 159958 -206.97527 454937 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -207.03131 76030 -207.92264 74267 -207.98317 222970 -208.93094 140357 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.9723 322319 "Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3" -208.99092 904294 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.98024 210769 -210.92821 93068 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" -210.98796 413686 -211.99588 43067 -212.9852 45077 -213.88945 222278 -214.89737 100325 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.88657 280436 -216.93626 437911 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88359 196204 -217.93956 43177 -218.93329 407366 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.88065 32038 -219.93634 53942 -220.9304 160000 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -224.88158 45372 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.88969 87105 -226.89731 209613 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88649 110456 -228.89441 229052 -229.88367 56554 -229.94398 137103 -230.8916 105360 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -231.94101 132525 -233.93825 34078 -234.84261 225561 "Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -234.97041 33574 "Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O" -235.978 210533 -236.83964 359770 -236.9861 102825 "Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O" -237.84286 36087 -237.9749 136391 -238.83668 242751 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.89722 84839 "Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True" -238.98323 54561 -239.88644 64740 -240.83365 80023 -240.89414 142373 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.88362 67872 -241.90251 45786 -242.89162 132763 "Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O" -242.95183 1522071 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.96028 435014 -244.88899 30404 -244.94887 1452671 -245.95744 406255 -246.94592 536318 -246.96526 103157 -247.85033 185761 -247.95459 119682 -248.85867 91519 "Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" -248.94299 76580 -249.84732 316553 -250.89714 322065 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.8445 229349 -252.89421 341222 -253.84158 49524 -253.94394 35721 -254.89133 203174 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -254.9101 69714 -255.94125 43008 -256.88876 66619 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" -260.85818 1681579 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -261.86142 106344 -262.85519 2774326 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" -263.85837 209532 -264.85226 1781099 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -264.91272 34343 "Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True" -265.85541 175811 -266.84924 558632 -266.90997 45055 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" -267.85257 58086 -268.84662 86841 -270.94666 234867 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" -271.95532 67725 -272.94373 240239 "Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O" -273.95279 76133 -274.87412 64168 "Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5" -274.9407 91493 -275.86301 36019 -276.87097 98692 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -276.9126 260898 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" -277.92047 51500 -278.86786 63616 "Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O" -278.90988 279928 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" -278.92828 1091216 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -279.93066 114150 -280.90704 127742 "Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O" -280.92538 1136761 -281.92822 78526 -282.92242 542975 -283.92624 37790 -284.91962 119216 -288.91266 54065 "Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4" -290.91 43431 -291.91748 34447 -306.92306 133180 "Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.92001 195815 -310.91742 104240 -312.88895 60486 -314.90472 350922 -315.93558 35849 -316.90161 484119 -317.93268 29112 -318.89877 292555 "Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O" -320.896 92330 -342.89932 191609 -344.89645 305969 -346.89331 198975 -348.89053 60985 - -NAME: 4,4'-Dichlorodiphenyldichloroethylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2171.7 -PRECURSORMZ: 318.93619 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H8Cl4 -INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -70.0774 155183 -71.0852 103739 -74.01478 124351 "Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02262 167447 "Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -84.09302 210845 -85.1008 366760 -87.02254 593616 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.52422 75802 -88.03036 293922 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -92.00304 82254 -98.01471 150577 -98.10858 179652 -99.02249 203350 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -105.01083 854421 -105.51256 141673 -106.00932 279741 -109.99128 146876 -110.98983 105478 -121.9912 364487 -122.49508 145299 -122.9897 501122 -122.999 295113 "Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.4936 115675 -123.99761 175720 -125.03805 86432 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.9717 69710 -137.03792 73364 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -139.97943 238095 -140.97795 215446 -141.97646 85041 -149.02255 142683 -150.04562 215113 -160.00667 74849 -163.05324 104871 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -169.96754 137050 -171.96463 99955 -174.04552 414589 -175.05333 354240 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06113 1549867 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06456 229644 -210.02205 749434 -211.02994 238680 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" -212.01906 294488 -213.02696 70900 -232.99092 204499 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -234.98775 99469 -243.98271 71308 -244.99086 124693 "Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" -245.9986 6905354 -247.00192 1136909 -247.99559 4411794 -248.99889 683810 -249.99263 738276 -250.99591 112091 -279.95947 364614 -280.96762 545159 "Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" -281.95651 423240 -282.96472 510401 -283.95361 175396 -284.96176 140919 -315.93582 2516906 -316.93927 378792 -317.9328 3247069 -318.93619 500275 -319.92984 1518139 -320.93307 221463 -321.92688 356383 - -NAME: Methoxychlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2475.7 -PRECURSORMZ: 312.0289 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H15Cl3O2 -INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -84.09302 143884 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10079 182252 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03818 124691 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.55257 241982 -115.0537 262049 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -132.05632 82288 "Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O" -139.05351 121994 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 281902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -151.05345 97496 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06126 507600 -153.06911 373220 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -165.06905 282003 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -169.0639 414728 "Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O" -180.05606 89121 -181.06383 288896 "Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O" -182.07176 104284 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" -183.07947 100629 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.08731 255718 -195.07942 381974 -196.08725 443373 -197.05873 241474 "Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2" -209.01056 93357 "Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2" -209.05879 88237 "Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2" -211.07436 118082 "Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True" -212.08218 617200 "Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -213.08527 93160 -223.0743 223612 "Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2" -224.08241 172225 "Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2" -225.04186 138854 "Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2" -227.10552 8196691 -228.10883 1319270 -229.11247 100503 -238.09766 325510 -239.10605 218038 "Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2" -240.1142 128209 -259.05084 105538 "Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2" -273.06659 88608 "Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True" -274.0744 453106 -275.07715 106237 -276.07126 151557 -308.0351 117140 - -NAME: 4,4'-Dichlorodiphenyldichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2264.4 -PRECURSORMZ: 319.92914 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10Cl4 -INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 60 -70.0774 151389 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 129111 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01475 68182 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02264 182423 "Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03825 64244 "Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -81.5265 166685 -84.09302 190393 -85.1008 446252 -86.10413 67800 -87.02257 146372 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03038 403611 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03819 56414 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.08514 53346 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.03342 186005 -98.10858 112486 -99.02248 94026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 128040 -99.51475 92305 -102.04595 106287 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -105.01081 56373 -122.99899 67438 "Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -129.06924 70217 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -133.01288 111729 -136.00679 156501 -137.0146 124047 "Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl" -138.0038 78206 -139.05359 89350 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -149.0226 73457 -150.04558 102389 -151.05347 66617 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -163.05339 324842 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -164.0612 334224 -165.06903 2093894 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0724 298921 -174.04549 69127 -175.05331 65993 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06111 530616 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06892 203756 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" -178.07678 301863 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" -179.08009 57635 -199.02988 760084 -200.03772 592682 -201.02693 324644 "Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2" -202.0348 196313 -212.03769 790094 -213.04096 144431 -214.03473 220219 -232.99081 53460 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -235.00647 5249044 "Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.00978 741282 -237.00345 3400773 -238.00678 450368 -239.00049 580053 -240.00397 75159 -245.99864 115654 -247.00679 128937 "Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True" -247.99574 149639 -249.00384 96025 -281.97519 258360 -283.9722 246609 - -NAME: 4,4'-Dichlorodiphenyltrichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2348.1 -PRECURSORMZ: 321.927 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9Cl5 -INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -70.0774 182479 -71.0852 132671 -74.01475 112989 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02261 249224 "Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -81.5265 211116 -84.09302 213187 -85.10079 350260 -87.02257 323830 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03037 540792 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.0109 90285 -96.03341 257532 -98.01468 97101 -99.02249 206797 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.51475 104288 -105.01083 313854 -106.00937 201332 -106.01862 86757 -111.02238 86741 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -122.99902 285655 "Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.99752 121356 -136.00679 346716 -137.03801 122636 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.00385 155373 -149.0226 113058 -150.04568 172668 -151.05348 83713 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -163.05336 532502 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -164.06113 494066 -165.06903 3201406 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0724 466219 -169.96754 97882 -170.97536 100060 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -172.97228 105234 "Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3" -174.04552 182006 -175.05319 165950 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06111 992239 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06905 259892 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" -178.07666 128711 -199.02988 1171017 -200.03772 933564 -201.02692 489479 -202.03476 307637 -210.02211 207521 -211.02995 86870 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" -212.03767 1230874 -213.04086 190921 -214.03471 386574 -232.99083 85850 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -235.00645 8248009 "Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.00978 1156442 -237.00345 5374692 -238.00676 755042 -239.00047 904912 -240.004 128646 -245.9986 1363760 -247.0018 283697 -247.9956 913012 -249.00378 187348 -249.99268 156837 -280.9675 176132 "Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" -281.97528 376584 -282.96439 220321 -283.97238 316434 -284.96204 90331 -285.96973 96242 -315.93585 257069 -317.93283 336227 -319.92996 159697 - -NAME: Tris(4-tert-butylphenyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3270.927 -PRECURSORMZ: 494.25787 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C30H39O4P -INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -77.03858 1168030 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.05426 4305622 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -103.05425 961852 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 1375163 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04916 3177476 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05423 4499365 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06202 1293889 "Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06986 1626805 "Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -121.10117 980518 "Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" -121.69753 1240532 -135.08041 2481456 "Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -153.00992 1526436 "Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P" -169.00479 950106 "Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P" -178.07759 1639251 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02554 953625 "Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" -181.04117 1788671 "Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" -183.05043 2025380 -197.06607 2711555 -204.07393 1848583 -211.11163 1055548 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -215.02559 1054205 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -218.08957 1289991 -232.10521 8888271 -232.6069 2683820 -339.07782 1064418 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" -367.10916 11536858 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11252 2654296 -407.14062 3774163 "Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P" -408.14423 1050314 -423.17215 5022270 "Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True" -424.17554 1349647 -479.23438 87523200 "Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True" -480.2377 28076012 -481.24066 4730916 -494.25787 11570139 "Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False" -495.26129 3773766 - -NAME: Tri-n-butyl-phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1628.1 -PRECURSORMZ: 212.11266 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H27O4P -INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOP(=O)(OCCCC)OCCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -80.97363 807819 "Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.98147 910267 -98.98419 68846616 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -110.9842 1149639 "Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P" -112.99982 1453962 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -124.99983 4417554 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -127.01547 1074788 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -137.03622 2686649 "Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True" -155.04668 4314190 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True" -211.10933 1505282 "Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True" - -NAME: Tris(1,3-dichloro-2-propyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2338.5 -PRECURSORMZ: 396.90875 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H15Cl6O4P -INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N -INCHI: -SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -74.99965 6319492 "Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -76.00298 266814 -76.99667 2874813 -78.99454 285915 "Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True" -80.97364 925590 "Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.06992 193301 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.9449 503876 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -84.94202 248063 -98.9842 16620463 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -100.98846 210744 -110.97624 283831 "Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True" -116.9503 914313 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94738 355035 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -122.98415 779259 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" -134.98419 282861 "Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P" -136.99983 1463100 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" -140.99475 454191 "Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4" -154.96587 3798854 "Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True" -156.96295 1237961 "Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2" -158.96078 3250422 "Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P" -160.95784 1065140 "Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O" -172.97647 508938 "Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P" -174.97357 183462 "Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O" -190.94252 10967628 "Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True" -191.94583 329078 -192.93956 7090506 "Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3" -193.94292 210495 -194.93662 1143432 -208.95316 4753342 "Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True" -210.95018 3065885 "Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O" -212.94724 509498 -246.9688 261515 "Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P" -248.96585 186840 "Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P" -268.92993 3830139 "Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True" -269.93341 183181 -270.92697 3698660 "Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O" -271.93036 211668 -272.92404 1211688 "Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4" -300.91162 231363 "Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True" -302.90863 295260 "Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP" -318.92209 1010514 "Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True" -320.9191 1305208 "Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P" -322.91614 666370 -358.93481 172166 -378.89883 3685283 "Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True" -379.90225 293395 -380.89584 5874010 -381.89929 523402 -382.89285 3766356 "Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4" -383.89627 335770 -384.88989 1170477 -386.8865 186789 - -NAME: Tri-o-cresyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2611.2 -PRECURSORMZ: 368.11697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -77.0386 3494679 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 1535856 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05425 1748019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -80.06206 328894 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -89.0386 5859728 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 3338974 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05425 9077754 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05761 770115 -104.06208 1014535 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.03354 984189 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -107.04916 5251498 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 1722634 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False" -109.10123 313558 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05421 288596 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -121.06477 431035 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -136.00728 484156 -141.06982 293847 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.00211 410917 -152.06197 904897 -153.00996 426305 "Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06976 677892 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07759 387554 -164.06201 428268 -165.06981 28852984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.0731 5465256 -167.07645 538572 -167.08539 809008 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -169.00481 965287 "Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True" -169.10109 314145 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.01262 1193316 -171.02045 319652 "Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True" -176.06198 418268 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06976 554028 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07764 9948807 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08536 14770896 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09316 11547756 -181.10094 14969989 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10437 2780407 -183.0802 487897 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.99971 576992 "Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True" -187.01535 636511 "Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True" -189.03099 5425252 "Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True" -190.03432 360507 -195.08031 1563842 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08815 409962 -197.09598 2090891 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.09938 321514 -243.05695 333569 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -255.117 375398 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -259.05194 831835 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -261.06754 3042662 "Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07083 450594 -263.04681 441532 "Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True" -275.04688 1005385 "Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P" -277.06238 13086023 "Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True" -278.06574 1981079 -353.09357 1792826 "Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True" -354.09705 381944 -367.10919 1564188 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11697 15393759 "Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False" -369.12039 3486078 -370.12308 466094 - -NAME: Tri-m-cresyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2686.6 -PRECURSORMZ: 368.1161 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -77.03859 2783231 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 1165778 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05425 1432969 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.0386 3256082 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 2508498 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05426 6381658 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05762 578392 -105.06993 499457 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 1988785 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 1726781 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" -152.06198 835536 -153.00995 865611 "Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06981 914124 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07758 529340 -155.08543 600169 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06981 12478272 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07317 2421268 -167.08543 506740 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -178.07762 3525912 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08534 3975984 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.0932 2449290 -181.06467 2313755 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.0725 2277444 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -183.08032 2480166 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -195.08034 2291041 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08818 2531531 -197.09598 2784015 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.10382 2481409 -239.0855 659276 "Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11" -240.09375 570012 -242.04922 912943 -243.05696 6872702 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -244.06024 1045748 -245.03615 451218 "Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" -254.10941 603830 -255.11702 1555755 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -256.12491 449362 -259.05191 1073709 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -260.05981 3042942 -261.06769 6149880 "Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07095 971911 -269.1326 607443 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" -270.14117 480006 -277.06247 2045323 "Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" -349.09869 464303 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" -353.09351 1297450 "Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True" -367.10922 33673500 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11612 43129092 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False" -369.1203 8546677 -370.12341 1102735 - -NAME: Tri-p-cresyl-phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2784 -PRECURSORMZ: 368.1161 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -77.0386 4740964 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 1433482 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05426 3240402 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -80.06208 553811 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -89.03861 2214847 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04647 2739229 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05427 5394835 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05762 433858 -105.06995 498872 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 5816404 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 3868492 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False" -109.10123 490203 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -152.062 451952 -153.00993 1065027 "Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06982 663407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.01773 549450 -154.07762 435651 -155.08545 647147 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06984 8800424 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07321 1589152 -178.07765 1118062 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08542 2416409 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09328 1180659 -181.10106 3016458 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.07251 3178341 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -183.08034 2899404 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -195.08035 1959158 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.0882 2056757 -197.09602 2925162 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.10384 3994281 -199.10712 577494 -242.04915 867482 -243.05698 5912826 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -244.06026 855933 -245.03621 478028 "Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" -255.11694 1256459 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -256.12567 523328 -259.05197 1047278 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -260.05981 4124730 -261.06781 5900609 "Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07105 944784 -269.13251 450989 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" -270.14072 791455 -271.1492 551028 -272.11993 453413 -277.0625 2041121 "Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" -349.09872 625407 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" -367.10925 36281296 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11612 42759864 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False" -369.12039 8337442 -370.12335 1082493 - -NAME: Isodecyl diphenyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2427 -PRECURSORMZ: 363.1669 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H31O4P -INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -77.03855 2499103 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -94.04136 10194865 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04916 1519441 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -141.06985 1669637 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06198 2144261 -153.06978 1638001 "Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True" -165.06982 918527 "Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True" -168.0569 1776372 -169.06468 3998676 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07246 6838194 -171.07593 909988 -215.0256 1690499 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -232.02838 3407948 -233.03654 1667788 "Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -249.03124 18594042 "Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" -250.03941 10756126 -251.04658 85042600 "Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True" -252.04996 11093318 -253.05235 935388 - -NAME: Tris(isopropylphenyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2815.1 -PRECURSORMZ: 452.21115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C27H33O4P -INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 81 -77.0386 3450746 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 3080660 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05427 957533 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.03864 417755 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 13224606 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05763 1151291 -95.08559 650615 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.04647 914870 "Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05427 5533993 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.0621 1039336 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.06994 858845 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04919 1420680 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05427 6471874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0621 1188805 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06991 24202614 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07766 27168344 -119.08108 3232646 -121.0648 1194070 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" -128.06206 291751 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -135.08046 346378 "Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -137.01512 396162 "Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP" -149.01508 867349 "Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP" -152.06198 282289 -163.03067 282956 "Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True" -165.01 1607036 "Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True" -165.06985 663285 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.02554 277988 "Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True" -175.01543 2959395 "Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P" -176.01883 340529 -178.07764 1661417 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02557 762467 "Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" -179.08546 676161 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.04118 434942 "Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" -183.02048 689989 "Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True" -187.01541 717807 "Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P" -189.06978 305275 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -191.0855 279793 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -197.03613 602466 "Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True" -201.03108 639268 "Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P" -202.07764 328281 -203.08556 349631 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" -207.03235 322437 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" -215.04675 1218875 "Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True" -216.05486 482123 -217.06256 360863 "Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True" -221.13248 501144 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" -233.03615 305493 "Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -251.04678 21932574 "Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P" -252.05012 2855676 -253.01677 382926 "Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P" -253.05264 293467 -259.05179 304053 "Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True" -263.04688 928093 "Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P" -273.0676 383674 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" -275.08325 425891 "Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True" -277.06247 1949658 "Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P" -278.06586 291326 -291.07816 4267927 "Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True" -292.08115 657837 -293.09375 13063202 "Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True" -294.09714 2060924 -319.10928 823723 "Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True" -333.12509 641309 "Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True" -334.13287 2535410 -335.14069 6414896 "Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True" -336.14407 1273701 -339.07779 463263 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" -353.09363 1960799 "Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P" -354.09692 441284 -367.10922 3550423 "Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True" -368.11255 636351 -395.14075 1419052 "Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True" -396.1441 370318 -409.15643 4558995 "Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True" -410.15988 1294382 -437.18768 897576 "Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True" -438.19113 272693 -451.20325 285116 "Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P" -452.21115 17129024 "Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False" -453.21454 5109428 -454.21759 749084 - -NAME: Tris(3,5-xylenyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2906.4 -PRECURSORMZ: 410.164 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H27O4P -INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -77.0386 4767104 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04645 2568310 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05426 3256791 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05428 5317520 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.0621 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -93.06996 551958 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" -103.05427 4462563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06208 1767901 "Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06994 2332089 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" -107.04919 1721737 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -121.06481 1812476 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -122.07261 1513956 "Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False" -165.06982 1050929 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.0256 1025545 "Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True" -167.08545 466909 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -178.07762 4947106 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08548 2131486 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -183.02051 550958 "Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True" -183.11676 479029 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -191.08546 1872235 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -192.09326 4091350 -193.10109 16903662 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10445 3243760 -195.08035 1432632 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -206.10902 949441 -207.03235 554753 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" -207.11684 3239182 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.1247 4550594 -209.09604 2825554 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -210.10399 1760278 -211.1118 1299782 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -223.11172 892637 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" -224.11977 1152905 -225.12766 971540 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" -267.1171 557869 "Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15" -271.08835 3242814 "Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True" -272.09174 534126 -273.0676 727041 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" -281.13251 551412 "Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17" -282.14066 1251346 -288.09149 572558 -289.09894 2937250 "Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True" -290.10226 611579 -297.16385 977692 "Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21" -304.08597 957418 -305.09378 2339600 "Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True" -395.14069 9341434 "Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True" -396.1441 2312125 -409.15646 5970610 "Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P" -410.16403 45385564 "Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False" -411.16754 11644697 -412.17053 1734557 - -NAME: Tris(2-butoxyethyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2407 -PRECURSORMZ: 356.19128 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H39O7P -INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -80.97365 319202 "Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.98147 378463 -83.08555 826401 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.06482 7286647 "Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True" -86.06816 398544 -98.9842 5948651 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -100.08831 189091 -101.09615 1468209 "Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True" -107.9971 243091 -111.99204 182463 -112.99983 1317284 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -122.98419 286767 "Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True" -124.99984 10607942 "Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True" -126.00324 295113 -127.01546 2276123 "Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" -139.01549 819112 "Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True" -140.99474 476887 "Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P" -143.01039 873638 "Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P" -153.03105 2956548 "Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True" -154.03886 675470 -155.0103 2033937 "Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P" -155.04668 548752 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True" -167.03384 128117 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" -171.04161 404225 "Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True" -181.0623 225729 "Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True" -182.07018 113260 "Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False" -197.05724 126881 "Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True" -199.07289 3893596 "Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True" -200.07626 232149 -213.08852 212882 "Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True" -225.08861 702368 "Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True" -227.10425 1205225 "Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True" -243.09918 291530 "Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True" -253.11993 475220 "Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True" -255.0992 645179 "Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True" -271.13055 207345 "Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True" -299.16174 2118370 "Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True" -300.16507 274983 -355.18796 132619 "Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True" - -NAME: Tris(2-chloroethyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1756 -PRECURSORMZ: 281.05115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H12Cl3O4P -INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N -INCHI: -SMILES: C(CCl)OP(=O)(OCCCl)OCCCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -71.08556 74461 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.0386 64628 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -80.97366 586863 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -89.0153 208928 "Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl" -91.01237 85916 -92.97369 72229 "Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True" -98.9842 4482454 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -116.95029 3770588 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94737 1215390 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -122.98422 64591 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" -123.99202 78815 "Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P" -124.99984 2971873 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -126.0032 63270 -134.91643 245552 "Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P" -136.91347 172618 "Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P" -142.96594 5026030 "Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True" -143.96932 101016 -144.96297 1636458 "Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2" -160.97646 2289872 "Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True" -162.9735 747365 "Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O" -186.99208 3119233 "Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True" -187.99542 124525 -188.98912 1009891 -204.95825 2480712 "Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True" -205.96164 103497 -206.95528 1570275 -207.03236 73355 -208.95238 248674 -213.00775 98908 "Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True" -222.9688 4028397 "Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True" -223.97208 180951 -224.96584 2632706 -225.96913 108300 -226.96289 444535 -234.96884 295568 "Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True" -236.96585 196482 -248.98448 6177992 "Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True" -249.98782 362022 -250.98151 3846807 -251.98489 248168 -252.97859 660832 -447.34689 91499 - -NAME: Tris(1-chloro-2-propyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1783.1 -PRECURSORMZ: 293.02844 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H18Cl3O4P -INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N -INCHI: -SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.0386 421356 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05427 278159 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.97366 1394054 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -98.98419 22645338 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -116.95029 8524398 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94736 2795825 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -121.00492 490122 "Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True" -124.99983 25511706 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -126.00318 501832 -133.01364 486023 -136.99982 294183 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" -139.01546 2715797 "Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P" -147.11688 5436283 -149.04483 7187765 -149.09596 7185001 -150.06763 973107 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" -156.98152 4251524 "Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True" -158.97859 1871982 "Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2" -172.97649 469079 "Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True" -174.9921 1794910 "Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True" -176.9891 513852 -201.00772 8390025 "Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True" -202.01106 464587 -203.00476 2745060 "Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O" -215.02339 1064935 "Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True" -217.02051 359017 "Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P" -277.01578 2989759 "Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True" -278.01916 274178 -279.01282 1971624 -281.00986 360916 -285.00919 1587988 -291.03146 371552 "Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True" -293.02844 262965 -400.98514 5521188 - -NAME: Tris(2-ethylhexyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2465 -PRECURSORMZ: 323.23441 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H51O4P -INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 6 -71.08555 7247238 "Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -81.98147 2287102 -98.98419 109890584 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -111.99202 4660863 -112.99982 4695014 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -113.13246 1843255 "Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True" - -NAME: Triphenyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2400 -PRECURSORMZ: 326.06903 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H15O4P -INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -77.03857 5085484 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -85.06479 7261426 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -94.04137 4055678 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04919 651430 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08557 662530 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -100.00728 547598 -115.05423 2054853 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -138.99434 2346087 "Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True" -139.05415 795744 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.00215 1247633 -141.06984 3568865 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07765 1346850 -152.06198 2196276 -168.0569 5623581 -169.06465 10623498 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07246 5889080 -171.07582 678146 -187.03062 788654 "Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP" -215.02557 10030122 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -216.02893 1267396 -217.10127 570464 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" -226.07761 1359003 -227.08563 2340154 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" -228.09338 6363142 -229.1012 1954199 -231.02054 1133503 "Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P" -232.02838 5641933 -233.03627 9201202 "Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -234.03954 1199310 -244.08826 658302 -245.09638 1063335 "Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O" -246.10431 1189535 -249.03111 1958340 "Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" -289.04126 980473 "Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P" -307.05182 1271420 "Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P" -325.06229 52917632 "Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P" -326.06903 34838640 -327.07373 5335382 -328.07675 645387 - -NAME: 1,2-Benzanthraquinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2588.5 -PRECURSORMZ: 258.0676 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10O2 -INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -74.01513 253592 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02296 368350 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.0308 188135 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -86.01514 153645 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.023 648973 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03079 1620102 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -88.53249 239000 -98.01518 336487 -99.02296 422879 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03076 2264243 -100.53252 443285 -101.03862 2408269 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54028 436904 -114.53777 375448 -115.03605 142102 -115.05425 159265 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.0151 145973 -126.04642 573025 -129.03354 405945 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" -149.03856 185878 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04637 530582 -152.06201 208017 -163.05411 160977 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -174.04634 717312 -175.05417 433396 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.06194 470496 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -198.04637 454705 -199.0542 738576 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06201 6428866 -201.06981 4313462 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07762 10460324 -203.0809 1841535 -204.08455 143752 -207.0323 179256 -213.06967 154070 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -214.07788 171289 -219.08048 502061 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" -229.06493 1103506 "Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True" -230.07265 7278105 -231.07568 1254647 -257.05975 4307219 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" -258.0676 13283367 "Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False" -259.07086 2587442 -260.08316 570557 - -NAME: 1,4-Chrysenequinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2717.2 -PRECURSORMZ: 258.0677 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10O2 -INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 137 -74.01515 3278 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02612 3386 -77.03861 3768 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -80.06209 4792 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -81.06993 32332 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07775 12325 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08555 26701 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.0934 3265 -85.06485 2416 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -86.03626 4571 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" -87.04413 6853 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.03081 22642 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -88.53252 2470 -88.95103 2556 -90.04649 2368 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05428 6993 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06211 10458 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06995 9482 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07777 4534 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -97.02846 2288 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -97.06487 3937 "Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10125 2572 -98.03635 5541 -98.07268 9790 -99.0441 7158 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11689 9091 -100.03079 23271 -100.53252 3939 -101.03867 27288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54036 6268 -110.10906 10582 -114.06753 2247 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.53801 3186 -115.03089 8578 -115.05427 14223 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.0699 17657 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.02843 9937 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" -121.1012 6240 -125.09614 4149 -126.04643 9482 -131.05238 2184 -132.02066 3955 "Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2" -133.01356 2533 -134.99283 4448 -135.04422 4387 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -136.08836 2515 -136.1247 2397 -137.13251 9841 -138.14037 2515 -139.05426 3007 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.14812 2212 -141.0699 6670 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -145.06486 3419 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -145.1012 2427 -148.11206 2731 -150.04652 7339 -153.06985 4894 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.08548 5086 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.11679 5442 -162.06763 3860 "Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2" -162.14032 2565 -163.0542 4918 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -163.11168 4083 -164.06187 2397 -165.06985 4655 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -168.09337 2500 -169.06473 5366 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07242 12476 -171.08038 2940 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -171.11678 3508 -172.08821 4064 -173.13245 2946 -174.04633 8236 -175.05389 6460 "Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True" -175.07516 5503 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" -175.11168 3685 -176.06206 7382 "Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False" -177.12738 2830 -178.07762 4559 "Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False" -179.08539 2703 "Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True" -179.1794 2905 -180.18268 3717 -180.98042 4835 -181.10109 2785 -181.19496 4123 -187.0542 2932 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -187.11169 3688 -194.996 2614 -195.0805 2873 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -198.04614 11596 -198.12787 3678 -199.05399 6226 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -199.11185 5351 -200.06197 76592 -201.06992 48440 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07768 128911 -203.08096 27418 -204.09323 5654 -205.01677 2304 -206.10915 2597 -207.03235 10783 -209.09612 2452 -213.06984 3193 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -213.0907 2317 -215.08531 4176 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -217.10138 3074 -219.04695 4608 "Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2" -219.11705 7117 -223.14821 2720 -225.04291 3668 -229.0015 8442 -229.10136 10767 -230.07266 96917 -231.07567 15542 -238.17177 2473 -240.1821 4130 -248.14314 2253 -250.07758 2433 -250.96765 4310 -254.01652 2566 -254.09647 3238 -257.05963 21060 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" -258.06769 217964 "Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False" -259.07089 41866 -260.08344 6072 -260.14337 7176 -265.01996 4316 -266.99927 3709 -267.21103 2943 -277.07785 2359 -281.05121 5193 -289.18036 2342 -327.3045 2206 -361.02582 3270 -377.04804 2287 -400.98465 3401 -405.08231 2328 - -NAME: Hydroxychrysene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2864.2 -PRECURSORMZ: 244.0883 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12O -INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -87.04412 47077 -93.52692 210319 -94.07777 54513 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -94.53471 413348 -95.04919 79184 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08557 77305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -105.52688 86777 -106.5347 441736 -107.03862 175579 -107.08556 175635 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -107.54251 312084 -108.03384 209789 -108.09335 210543 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" -109.10123 47796 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -112.03077 53097 -120.03384 44845 -121.02845 85478 -121.10119 88035 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.04386 194897 -163.05409 70383 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -186.04631 42437 -187.05412 216382 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06203 103409 -189.06979 378585 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07309 61188 -207.03233 89823 -211.0542 143603 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" -212.0623 72621 -213.06984 906759 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -214.07307 276009 -215.08551 3386576 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.08873 1016365 -217.09672 126624 -224.06209 48883 -242.07272 55682 -243.08073 130991 "Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O" -244.08827 3917976 "Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False" -245.09161 766683 -246.095 65155 -281.05118 48472 - -NAME: 1-Nitronaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1569.5 -PRECURSORMZ: 173.04709 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7NO2 -INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -74.01514 466520 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02299 768987 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.0308 288087 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.0386 1021210 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04645 142761 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -85.00732 90807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01514 299519 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.023 386779 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03082 188166 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03862 999090 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04649 719160 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05429 220228 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.01517 447352 -99.02298 272759 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03081 208825 -101.03865 379570 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04646 685892 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05428 390224 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.02571 101803 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -113.0386 266785 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04648 305592 -115.05427 8722235 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05759 1253217 -117.05731 603564 -118.04132 490143 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" -119.08559 160067 -122.01508 91960 -125.03865 373544 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04643 4718506 -127.05421 3927237 "Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06203 758245 -129.0573 2096144 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" -130.02879 415992 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" -133.06485 248184 -140.0495 169125 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -142.06517 192730 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -143.04918 2620050 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" -143.07297 1370969 -144.05254 386947 -145.05222 2768834 "Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO" -146.05557 315754 -146.06812 159294 -155.0603 3414458 -156.06369 436930 -157.05217 164961 -159.06782 90563 -172.03926 364586 "Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2" -173.04709 4004970 "Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False" -174.05045 437334 - -NAME: Hydroxyfluoren-9-one -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1751.1 -PRECURSORMZ: 196.0518 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H8O2 -INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -74.01513 141612 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -83.04919 116326 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -83.08556 134022 -84.02828 149099 -85.00732 112940 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01514 295574 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02299 405326 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 233943 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03863 392539 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.01518 211081 -110.01516 104619 -111.02296 123043 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -113.0386 640891 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04644 319678 -137.03865 307633 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -138.04645 308922 -139.05424 6177216 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.062 2336322 -141.06532 228447 -167.04915 425739 "Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True" -168.05692 7280965 -169.06026 1047974 -196.0518 10461173 "Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False" -196.11925 421679 -197.0551 1527041 - -NAME: 1,4-Naphthoquinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1371.5 -PRECURSORMZ: 158.0362 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6O2 -INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -74.01514 162609 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02299 148183 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03079 574205 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 301361 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 85976 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.06994 48045 -85.00732 25897 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06484 27189 -86.01513 39775 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10457 30267 -87.023 45013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03863 33725 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -97.10125 37902 -98.01514 44575 -98.07268 44641 -98.10906 39313 -101.03866 48142 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04646 2018102 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05426 537011 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0257 979188 "Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False" -105.06994 297737 -113.05973 29410 -114.04648 27191 -115.05426 168036 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0621 30968 -117.06989 46295 -118.07771 23328 -128.06209 68633 -129.06988 181631 -130.04138 1310711 "Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False" -131.04918 1218637 "Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True" -132.05701 367864 -133.01363 34708 -133.06482 31888 -139.05421 26310 -141.06988 298931 -142.07773 39734 -152.06203 44872 -153.06982 61986 -155.08554 76393 -156.09334 247604 -157.02838 91001 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" -157.10118 139745 -158.03619 2234395 "Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False" -159.03957 366073 -159.11679 24310 -160.05182 1480534 -161.05524 159774 -174.14027 39633 -176.04669 28529 -207.03233 23485 - -NAME: 2-Methylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1270.2 -PRECURSORMZ: 142.077 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10 -INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=CC=CC=C2C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -81.06955 44240 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -86.01467 47419 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10411 66829 -87.02258 64063 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03818 194880 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.01475 40447 -113.03805 88738 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 1565952 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05704 134729 -126.04575 49839 -139.05359 500853 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05696 87652 -141.0692 4024901 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.077 3680908 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False" -143.08035 407350 -207.03137 49345 - -NAME: 1-Methylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1286.6 -PRECURSORMZ: 142.077 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10 -INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC2=CC=CC=C12 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -86.01471 55460 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 63785 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03819 213185 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.03806 89308 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -114.04584 45599 -115.0537 1789221 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05703 186878 -126.04581 66149 -139.05357 538932 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05687 96504 -141.0692 4443998 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.077 3888514 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False" -143.08035 433165 - -NAME: 2,6-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1381.9 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=CC=CC=C2C(=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -75.02259 27659 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03044 147908 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 83926 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.1008 53118 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03818 47892 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.08513 23008 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.03577 18878 -99.11639 23415 -102.04602 36409 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03801 25895 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05371 368988 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05711 53059 -117.06933 37794 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08501 30904 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -126.04583 33643 -127.05357 50578 -128.06145 271560 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 72531 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -135.11618 33652 -139.05357 180191 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05699 33442 -141.0692 1722319 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07254 200888 -143.08485 20275 "Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True" -150.02603 37914 -151.0535 52266 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 299468 -153.06909 362445 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07686 107513 -155.08476 642545 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 1710351 -157.09598 211240 -169.06392 17560 -174.13937 26427 -207.03134 17660 -400.98212 37498 - -NAME: 1,3-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1395.4 -PRECURSORMZ: 156.09258 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C=CC=C(C2=CC=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -70.07742 281278 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08522 310258 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -76.03046 89541 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03825 55801 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05391 55147 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07738 115451 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08518 271458 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09304 302050 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.06448 20893 -85.10081 734397 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01477 19986 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10413 51629 -89.0382 42077 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -96.09295 71952 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -97.10079 554008 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.10859 115823 -99.1164 44544 -102.04597 28699 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -111.11635 35661 -115.05373 378772 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05704 45071 -117.06934 27454 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08499 53271 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -121.06427 15459 -124.12412 15234 -125.1319 25526 -126.04584 23926 -126.13976 95029 -127.05366 26189 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06146 196664 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06928 86135 "Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -139.0536 114306 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 1498782 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 165959 -150.026 36802 -151.02328 32491 -152.0613 175193 -153.06915 227183 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07687 79056 -155.08476 261948 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09258 1035290 "Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False" -157.09595 147243 -192.18619 29512 -207.03134 24970 - -NAME: 1,4-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1414.3 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -75.02264 28280 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03045 75158 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03826 37965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.10081 114562 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.10413 29188 -87.02254 35303 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03821 54987 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -102.04598 42600 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.0537 561257 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05705 49588 -126.04581 59336 -127.05366 62254 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06146 316268 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 155068 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True" -139.05359 86941 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 2618273 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True" -142.07259 292109 -150.04565 40194 -151.05353 38707 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 222595 -153.06912 314230 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07695 129710 -155.08475 213144 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 1084856 -157.09592 141546 - -NAME: 1,5-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1418 -PRECURSORMZ: 156.09253 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C2=CC=CC=C12)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -70.07739 18450 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 30751 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -76.03043 154737 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -76.5321 23824 -77.03824 102126 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05389 16173 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06955 18259 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07736 199696 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08517 308718 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09302 81900 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 48045 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02254 20687 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.0382 36063 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.11639 31420 -102.04595 26679 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03802 19299 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 305084 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05704 37400 -117.06933 25547 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -126.04579 41145 -127.05359 34876 -128.06145 185979 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 57670 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -132.09283 21056 "Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12" -139.05356 162189 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05701 30934 -141.06918 1149178 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 143194 -143.08472 34383 -145.06404 26948 -150.04575 27910 -151.05347 54367 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 283532 -153.06908 367309 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.0769 81001 -155.08472 591765 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09253 1513867 -157.09587 193738 -159.11597 41362 -169.06387 27472 -179.05945 21372 -253.01535 22375 - -NAME: 1,2-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1432 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C2=CC=CC=C2C=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 32 -75.02263 16910 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03045 48687 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03825 29273 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 22203 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -87.02254 25879 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03819 23120 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04604 18055 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -98.10857 27886 -111.11634 24652 -113.03799 21354 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 332081 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05702 41405 -120.09281 19872 -126.04585 33431 -127.05359 15987 -128.06146 134628 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06923 30601 -133.10056 29540 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" -139.05356 47243 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05695 16976 -141.06918 1423198 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07254 170376 -150.02592 20850 -151.02338 30021 -151.05344 26329 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06128 138216 -153.06908 163300 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -155.08472 191231 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 660211 -157.09598 84252 -225.04181 26777 -227.0211 17072 - -NAME: 1,8-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1452.8 -PRECURSORMZ: 156.09254 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C(=CC=CC2=CC=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -71.08521 34697 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02265 32928 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03043 227511 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -76.53211 39760 -77.03825 128788 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -84.09303 49757 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 49226 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02254 41516 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.0382 63236 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.10859 35998 -102.04598 42781 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03807 33469 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05372 625424 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05705 75735 -126.04582 68910 -127.0536 65767 "Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06145 296686 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 148084 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -135.11623 25714 -139.05357 212772 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.06151 46108 -141.0692 2568076 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 303407 -145.10054 63073 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" -150.04568 72583 -151.05348 90837 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06131 505871 -153.06909 646457 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.0769 157701 -155.08473 705822 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09254 2096348 -157.09592 266269 -169.06392 45131 -179.05951 30854 - -NAME: 7,12-Dimethylbenz[a]anthracene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2819.7 -PRECURSORMZ: 256.1235 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H16 -INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -84.09302 44874 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -93.52644 41870 -94.53421 69040 -100.03033 53251 -101.03818 85749 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -106.53419 95282 -107.54205 50144 -112.03021 107460 -113.03803 365730 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -113.53976 85517 -114.04592 97579 -118.53413 173837 -119.03583 80103 -119.08495 76773 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -119.54194 748667 -120.04584 417932 -120.54748 109608 -125.03799 174076 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -125.53972 45009 -126.04582 331602 -126.54748 95571 -127.05364 216975 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" -127.55535 40634 -128.06143 85548 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -133.04108 180450 -133.54276 38966 -187.05333 39058 "Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7" -189.06879 43220 "Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9" -200.06111 41458 -202.07666 56767 -207.03134 121316 -211.00746 40748 -213.06863 83013 "Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9" -215.08434 120370 "Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11" -224.06088 87081 -226.07658 386192 -227.03868 91324 -228.09245 86886 -229.10039 79651 "Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True" -237.0687 231618 "Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9" -238.07729 120029 -239.08438 2189590 "Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11" -240.09297 962568 -241.10016 2687882 "Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True" -242.10338 549457 -243.10677 55507 -248.06087 43272 -250.0766 292548 -251.07977 71353 -252.09218 502862 -253.10005 176108 -254.10802 54153 -255.11569 538998 "Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15" -256.12347 3696712 "Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False" -257.12677 762017 -258.13043 71129 - -NAME: 2,4-D butyl ester -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1696.6 -PRECURSORMZ: 277.03479 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H14Cl2O3 -INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 71 -72.98399 280016 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01512 739952 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 890446 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.0386 262796 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.945 237399 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.97619 262549 -84.984 459258 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.96327 517055 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -86.99966 230944 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -93.03357 256242 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06996 292013 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.98403 407852 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.99183 287675 -98.99963 331255 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -106.94502 244617 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.98401 2997934 "Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99181 474163 -110.98105 914913 -110.99963 2284377 "Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00745 700441 -112.99664 607906 -114.0045 181482 -125.98669 364185 -126.99452 278984 "Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00236 493726 -129.01018 480966 "Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True" -132.96066 1944574 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.95769 1230944 -136.95476 198017 -139.00575 2145321 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" -140.00913 203534 -141.00279 855418 -142.98944 225127 "Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2" -144.96059 767387 "Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.96846 192102 -146.97626 2155512 "Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -147.9796 194420 -148.97333 1144406 -150.02663 183575 -150.97038 165562 -155.99719 412644 -160.95552 1342911 "Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True" -161.96332 7557064 -162.95254 1492248 -163.96033 4911431 -164.96372 522095 -165.95741 787059 -172.96675 2544409 -173.96996 199556 -174.97108 7107826 "Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True" -175.97893 1542595 -176.96816 3867430 -177.97598 908012 -178.9652 605115 -183.99214 641692 -184.99992 16328618 "Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True" -186.00324 1614128 -186.99692 5257593 "Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO" -188.00026 449256 -219.96883 2690380 -220.9722 232364 -221.96587 1754729 -223.96291 285691 -241.06258 1361299 "Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True" -242.06593 174547 -243.05969 431403 -276.03146 6308882 "Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False" -277.03479 827136 -278.02847 4101512 -279.03183 541891 -280.02557 670761 - -NAME: Chlorferone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2275.4 -PRECURSORMZ: 210.1277 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7ClO3 -INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -90.0402 131293 -92.06209 125815 -115.05425 57718 "Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True" -167.07295 147980 -168.08072 119610 -169.08867 77651 -181.08403 77903 -182.09634 189630 -193.08867 71065 -194.09638 320614 -195.10417 248704 -208.11217 54751 -209.12 126899 -210.12767 4420062 -211.13098 707945 -212.13423 49401 -281.21387 379867 -282.2171 84269 - -NAME: Carbofuran phenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1292.2 -PRECURSORMZ: 164.0831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -77.03859 1498345 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 678582 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05426 516343 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06992 132229 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03861 280178 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2556857 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06207 329393 "Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" -93.06993 1213811 "Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -94.04137 1460664 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04918 667801 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08555 663185 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.04642 355470 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05424 4203378 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.05759 422119 -105.03352 457077 "Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" -106.04134 155068 "Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False" -107.04916 1389070 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05697 213246 "Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" -110.03627 465786 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" -115.05424 1217845 "Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06208 272820 "Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.06988 1839836 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -118.07769 716669 -119.08556 537274 "Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True" -121.0648 4498169 "Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True" -122.03622 3051862 "Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False" -122.06814 386597 -123.04401 3124574 "Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True" -124.04749 408478 -129.06985 120172 "Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.04916 4808452 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -132.0525 579684 -134.03618 167471 "Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False" -135.04404 620262 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True" -135.08043 244393 "Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.0519 268958 "Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False" -145.06476 1355467 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.0726 754030 "Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.0804 1535276 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" -148.05179 274697 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05963 9142659 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -150.06297 829935 -163.07532 318554 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.0831 12008478 "Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" -165.08644 1301061 - -NAME: Diazinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1791 -PRECURSORMZ: 304.09879 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H21N2O3PS -INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 88 -77.03818 39241 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04603 38351 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -81.06947 35469 -82.05214 62772 "Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False" -84.04399 364196 "Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True" -85.10076 175203 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.00547 56395 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" -93.04429 283679 "Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True" -94.04752 72840 -96.0928 53939 "Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12" -98.03574 39923 "Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P" -100.02103 36450 "Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS" -102.04596 40179 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -105.06934 36874 "Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9" -107.04859 88664 -109.0101 134575 "Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S" -109.03906 70684 -110.0179 98039 "Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS" -118.07703 58708 "Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP" -119.05978 58807 "Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True" -120.05637 32300 "Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O" -120.95011 36321 "Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS" -121.06419 55834 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -123.11616 40691 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" -124.06247 963407 -125.06581 151026 -133.07533 97529 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" -134.08314 228672 -135.09094 602628 -136.09874 54139 -137.07019 3143761 -138.07352 443239 -140.03957 67361 "Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S" -147.09082 129058 "Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2" -148.05109 41912 "Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2" -149.07004 68635 "Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O" -149.10649 32301 "Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2" -151.08571 557692 -152.06122 38991 -152.09352 767344 -153.1013 892545 -154.10469 181930 -156.9865 53409 "Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS" -161.10632 63700 "Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2" -162.11423 336056 "Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3" -163.12201 371687 "Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2" -164.12987 198059 "Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3" -165.06894 48929 -165.10121 53263 "Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O" -166.04349 37830 "Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS" -167.06277 182059 "Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2" -168.0706 80588 "Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2" -179.11682 2835299 "Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O" -180.12015 516586 -181.06375 46647 "Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S" -181.12334 46620 -183.03067 150749 "Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P" -195.09395 159379 "Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP" -197.0463 36987 "Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P" -199.0619 1443884 "Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P" -201.07204 54303 "Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS" -208.03038 78633 -215.05679 399816 -216.04695 378594 -217.08902 54073 -220.0054 71227 -227.09311 795228 -228.09648 110666 -231.0339 258107 -233.01314 242301 -233.06741 55761 -234.01662 53648 -243.08798 84871 -247.02861 104826 -248.03664 348169 -248.98703 35499 "Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS" -249.03967 71709 -249.86086 33676 -250.03235 36632 -259.06516 74975 "Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True" -261.04431 129892 -276.06769 619807 -277.07089 49960 -278.06335 43215 -289.07553 176082 -304.09879 581911 -305.10251 79613 -306.09433 42823 - -NAME: Dimethachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1854.5 -PRECURSORMZ: 224.08272 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H18ClNO2 -INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 30 -77.03824 8442972 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 2315382 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 6660066 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -90.04605 1787125 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -103.05378 6729045 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06944 8433654 "Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -107.08506 1752862 "Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True" -115.05373 2485854 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05676 19419684 "Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06455 8182638 "Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.07242 3736834 "Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False" -120.08023 5080055 "Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.08803 2571292 "Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False" -130.06458 6459326 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.0724 6767939 "Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08022 31652142 "Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.08806 7151473 "Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09578 169367808 "Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" -135.09906 16731885 -144.08011 1852855 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -146.09572 4247811 "Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -148.07492 31507712 -149.07829 2681920 -174.09047 6755013 "Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -197.05917 54084204 -198.0625 5111944 -199.0562 17760524 "Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2" -206.11658 6749418 "Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True" -210.067 11076976 "Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True" -212.06403 2246256 - -NAME: Alachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1889.5 -PRECURSORMZ: 269.11649 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20ClNO2 -INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 69 -77.03823 7568278 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04607 1958012 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 3875013 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.03818 4174972 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04605 4008230 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -94.04094 5450376 "Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -102.04598 1895666 "Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05379 6671387 "Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04901 2498066 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06945 5419889 "Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -106.06464 1414291 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -115.05373 12298480 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0615 4195534 "Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False" -117.05676 23782030 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06455 20299488 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.0724 4996824 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" -120.08023 4894228 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -121.06421 1494066 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -128.06145 6101180 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.06926 2647663 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -130.06456 23158292 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.07236 14648666 "Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N" -132.08017 31843550 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" -133.08353 5109560 -134.0958 1855436 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" -142.06447 2507172 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" -143.0723 4522454 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" -144.08009 9888587 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.08788 5190496 "Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False" -146.0957 30555928 "Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True" -147.10348 13604467 -148.11131 13066212 -149.09532 3240290 "Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O" -156.07997 1549189 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" -158.09567 10184530 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -159.10347 4369316 "Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False" -160.11125 102146440 "Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True" -161.11459 16693021 -162.12688 14955401 -163.13023 1527220 -170.09555 3598487 "Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N" -171.10333 1876378 -172.11116 9023941 "Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N" -173.11456 2522516 -174.09044 7379640 -175.09827 3954910 -176.10611 2257050 "Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True" -186.09042 6103910 "Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO" -188.106 75334808 -189.1093 9382458 -190.12161 8082673 -194.07208 2682088 "Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O" -196.06903 1382105 -202.12161 15767341 -203.12505 2163468 -206.0721 15590050 "Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN" -207.07539 2874923 -208.0692 7238454 -210.06715 1062715 -222.06699 1563068 "Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True" -224.08256 12096892 "Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True" -225.08577 1165887 -226.07964 4349614 -234.1477 3188662 "Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True" -237.09036 10079488 -238.09837 13630332 "Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" -239.08743 5229282 "Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2" -240.09541 4476980 -269.11649 1079541 "Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False" - -NAME: Chlorpyrifos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1977.2 -PRECURSORMZ: 319.93759 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H11Cl3NO3PS -INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 107 -78.93982 1585800 "Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS" -79.92519 1243390 -80.91537 1744961 -80.9732 1692867 "Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P" -81.92314 430159 -83.97568 417928 "Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP" -90.99391 819982 "Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P" -93.00957 784607 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" -95.94243 700316 "Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N" -96.95029 40313260 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" -97.9787 6827676 "Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP" -98.94606 2634008 -99.97572 2080848 -106.94442 5660075 "Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP" -107.93957 569903 -108.94148 6161204 -109.00435 2534409 "Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P" -109.97861 1019699 "Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP" -110.9385 715722 -113.95292 1861336 "Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO" -114.96072 6163504 "Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS" -118.94447 527656 "Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP" -124.98142 1222187 -129.95058 702106 "Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS" -131.94762 412046 -132.94737 1672786 "Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3" -133.95514 2565760 "Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP" -134.94438 1063115 "Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS" -135.95218 1564984 -143.93945 1375465 -145.93645 896923 -160.94206 1257024 -161.94984 995550 -162.93913 846103 "Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S" -163.94687 598115 "Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS" -165.92697 654416 "Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS" -167.91597 3659306 "Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP" -168.92377 7279685 -169.91298 3588500 "Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP" -170.92078 7108788 "Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS" -171.90996 1777230 "Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P" -171.9705 722828 "Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP" -172.91786 2368173 "Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS" -177.92682 818007 "Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS" -179.91586 2530238 -181.91286 1814304 "Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP" -183.90988 495533 -189.98093 569844 "Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P" -193.92152 756917 "Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS" -195.91879 440344 "Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS" -196.9185 36694012 -197.92644 4557616 -198.91551 35393472 "Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S" -199.92346 4775898 "Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP" -200.91254 11553417 "Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S" -201.92049 1764480 "Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P" -202.90955 1181031 -206.93932 1749968 "Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P" -207.94707 10788566 "Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP" -208.93626 2640552 "Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS" -209.94409 10202649 "Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S" -210.9474 1412133 -211.88779 1104476 "Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS" -211.94112 4333986 "Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P" -212.8956 7137650 "Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S" -213.8849 1764534 "Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS" -213.899 663070 -214.89259 6606239 "Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS" -215.88174 664421 "Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS" -216.88968 2324226 -225.93878 489122 "Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP" -229.87967 640955 "Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS" -239.88225 427788 "Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS" -240.92662 463998 "Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS" -242.92395 486628 "Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS" -243.88699 4519739 "Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P" -245.88402 4223773 "Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP" -247.88109 1369686 "Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P" -256.88507 3421436 -257.89288 31084750 "Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS" -258.8822 3825239 "Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S" -259.88986 21598186 "Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS" -260.89352 1413432 -261.8866 4314280 -275.85889 3829081 -276.84805 405806 "Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS" -277.8559 4171770 "Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS" -279.85281 1626363 "Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS" -284.9158 518854 -285.92404 14144100 -286.92767 1298717 -287.92099 11001270 "Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS" -288.92483 716388 -289.91806 3346028 "Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S" -291.85373 1992590 -291.90671 592455 -293.85071 2569438 "Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS" -295.8476 1313956 -303.88998 1159838 -305.8869 1213005 -312.94742 490437 -313.95514 25798238 -314.95871 2621611 -315.95203 17337526 -316.95572 1594724 -317.94913 3444610 -447.34415 603101 - -NAME: Fenoxaprop-ethyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2684.3 -PRECURSORMZ: 361.06937 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H16ClNO5 -INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 79 -73.02811 327646 "Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True" -75.02259 1189232 "Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03041 1501106 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03823 574706 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.92526 299320 -81.06953 444271 "Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92322 316244 -94.04093 5538787 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04871 794984 "Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08513 881668 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -109.02795 377308 "Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" -111.99434 535966 "Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O" -113.99142 300272 -119.0486 4224172 "Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -120.05641 1338851 "Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -121.02786 1391518 "Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True" -123.99429 395623 "Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.03804 457464 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04579 744426 -127.04107 639783 "Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N" -139.98909 1833257 "Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True" -141.98616 574828 -144.02017 941980 -145.01863 339691 -152.04875 623897 "Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3" -153.05652 1821893 "Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N" -154.06436 1237981 "Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N" -162.00969 1327979 "Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN" -164.04866 1161164 -165.05649 1201932 -166.00458 437575 "Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO" -167.98386 1145919 "Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True" -168.99164 702260 -169.98084 435745 "Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN" -170.05916 1119927 "Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO" -173.01442 324207 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -180.02016 756685 "Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO" -180.08 446325 "Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.05136 523721 -182.05911 4272500 -183.06261 609850 -188.02519 1861648 "Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN" -189.02855 336461 -190.0222 654382 -200.02513 316380 "Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN" -204.02 482956 "Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO" -205.02798 328710 "Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2" -207.03131 705223 "Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False" -209.04614 362480 -209.08269 934678 -216.02004 970263 "Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO" -217.02795 982305 "Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2" -218.01698 501890 -219.02487 296926 "Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3" -232.01494 879410 "Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2" -233.02292 540125 -234.0118 327855 "Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN" -238.04875 1321828 "Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5" -242.03564 1270350 "Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO" -244.05128 2840642 "Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO" -245.05446 467422 -246.04817 1010811 "Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5" -259.00201 412450 "Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False" -260.04614 3007942 "Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2" -261.01758 7723234 "Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False" -262.02081 1923819 -263.01465 2455840 "Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4" -264.01773 314205 -270.03049 1483589 "Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True" -272.02753 760118 -287.03305 296198 "Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False" -288.04086 28911986 "Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True" -289.04425 4778336 -290.03787 9441578 "Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO" -291.04123 1507853 -361.06937 19323494 "Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False" -362.07282 3662082 -363.0661 5954165 -364.06961 1150464 - -NAME: Atrazine -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1730.4 -PRECURSORMZ: 215.0921 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H14ClN5 -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 75 -70.07738 261744 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.06 172547 -79.05386 328258 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04911 107632 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.06952 97629 "Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07732 207044 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08512 204813 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09296 125902 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10078 443984 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.99442 161318 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" -88.97107 196092 -90.0101 172752 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" -91.51465 86883 -92.05714 96909 -92.06162 91527 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -92.52242 1090487 -93.00958 412070 -93.52097 236223 -97.02797 84433 "Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4" -99.53011 70571 -101.52764 74698 -104.00047 976893 -105.0209 690149 "Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" -105.99753 474886 -106.04075 69716 "Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3" -107.01794 269665 -109.1006 137269 "Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13" -110.04558 651494 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" -110.07068 76115 -111.11627 123377 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" -116.00039 107534 -117.00822 119898 -117.06925 157369 -119.03648 183176 "Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" -119.08498 199018 -123.06579 239874 -130.01602 627085 "Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True" -131.01115 366426 -132.03165 945436 "Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True" -133.01285 166104 -133.03499 108959 -134.02866 280418 -135.0658 145267 -136.06105 233412 -139.08002 182459 -142.9919 184538 -145.01421 638693 -146.022 171425 -147.01125 106950 -150.07671 78096 "Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True" -152.09222 166058 -158.02193 850716 -159.02351 233090 -159.04242 82015 "Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True" -160.01897 356657 -164.09219 245467 -172.03751 1351730 -173.04529 1792233 -174.03455 653244 -175.04231 580003 -176.04572 108899 -180.12338 150248 -184.08728 126076 -188.0502 70002 -189.05804 95496 -198.05301 195391 "Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5" -200.06863 6802994 -201.07194 505458 -202.06563 2472036 -203.06898 254460 -214.08426 385837 "Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5" -215.0921 2052648 -216.09541 249078 -217.08914 867877 -218.09242 127146 - -NAME: Malathion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1964.4 -PRECURSORMZ: 173.07994 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19O6PS2 -INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -71.01244 949595 "Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True" -73.06446 406093 "Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O" -74.98961 405308 "Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS" -78.99399 6488444 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -86.98956 1106725 "Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS" -92.05718 395036 -93.0096 28995046 "Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -94.01288 550290 -94.04093 6000624 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -94.91693 1833645 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" -94.97112 1435225 "Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" -95.0443 600275 -95.92477 780220 -99.00722 25639558 "Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3" -100.01504 2334958 -101.02289 1047346 "Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3" -102.98436 2181288 "Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S" -103.05376 1915079 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.02543 467681 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -110.96589 1406476 "Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" -114.98428 583805 "Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S" -117.01768 3906636 "Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4" -117.05673 3769636 "Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3" -117.06929 3204899 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -118.96133 423162 "Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2" -124.98147 38912148 "Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -125.9848 1129226 -126.03055 1468480 "Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False" -126.97726 3107877 -127.03834 23198548 "Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True" -128.04173 1850689 -128.9763 612134 "Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS" -131.01552 3167887 "Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True" -131.07236 808521 -132.02318 511895 -141.98419 482571 -142.99194 11322129 "Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS" -144.98772 452780 -145.04881 4884207 "Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True" -146.99254 2046919 "Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6" -156.95335 2536368 "Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" -157.96117 6822792 -158.96906 929890 "Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" -159.01022 1551232 -159.95696 622680 -171.02333 419486 "Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS" -173.07994 13637609 -174.08334 1086811 -182.96886 598669 -198.9637 433466 -210.96362 1968790 -226.9584 716342 -237.95076 480123 -254.95329 1116105 -255.99764 1089340 - -NAME: Metazachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2036.8 -PRECURSORMZ: 277.09604 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16ClN3O -INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -77.03825 83458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.994 43233 -79.0539 359422 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92526 59386 -81.04439 2074732 "Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True" -82.04771 103804 -85.02806 69847 -85.10082 50345 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.03585 56207 "Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O" -87.98786 43473 -90.04605 131126 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -94.04092 1950496 "Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.01237 131456 -95.04425 254982 -96.02018 58032 "Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO" -103.05378 165563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04901 74534 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -107.04867 71737 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.04393 153397 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -116.04897 59357 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" -117.05675 1349584 "Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06456 142923 "Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -121.06423 71163 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.9434 50925 -131.07236 142501 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08018 3016973 "Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.05154 118774 "Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO" -133.07538 92732 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" -133.08795 3972914 "Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09575 1543144 -136.03865 93433 -141.06911 66256 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -149.0226 177833 -160.07489 836970 -166.04096 85970 "Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN" -167.08462 155907 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" -176.04465 108953 -185.10634 73311 -192.07568 255251 -194.05499 120887 -196.03276 144461 -200.87195 57736 -207.03139 174261 "Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True" -209.05917 1136614 -210.06252 466364 -211.05621 671226 -212.05963 87013 -228.11202 176700 "Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True" -229.11522 49165 -262.07315 59165 "Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True" - -NAME: Metolachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1956.2 -PRECURSORMZ: 238.09814 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H22ClNO2 -INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -77.03823 7776205 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.99399 3409464 -79.05389 3161294 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.03818 3284900 "Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -93.00963 12502377 "Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO" -94.04093 5696374 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -99.00722 11209307 -103.05376 6718184 "Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.06155 3642395 "Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.06941 3488756 "Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.05371 11983255 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.06147 3350137 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" -117.05673 19818100 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06454 11058257 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.07243 5857706 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" -120.08022 5385364 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -124.98149 17235604 "Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO" -127.03838 10888417 -128.06143 3198012 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -130.06455 16430164 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.07236 25081820 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08014 15591055 "Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.08797 23631574 "Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09576 21821276 "Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True" -142.99196 4611110 "Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2" -144.08008 11162664 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.08789 10172330 "Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N" -146.09567 35772320 "Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N" -147.09903 5613266 -158.09566 3414735 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -160.11133 7963553 "Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True" -162.12685 314267296 -163.13014 38333436 -173.07993 5563966 -174.12685 3433206 -211.07481 14749272 "Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False" -213.07184 4670183 "Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2" -238.09814 132132456 "Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" -239.10146 18330366 -240.09514 43154992 -241.09845 5849990 - -NAME: Methyl parathion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1890 -PRECURSORMZ: 262.99982 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H10NO5PS -INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 79 -74.01473 230991 -75.02255 315655 -76.03039 331758 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0382 319276 "Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04604 417106 "Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -78.99396 10612297 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -79.05383 211156 -79.9252 446140 -79.94762 348757 -80.04906 464179 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.03311 189631 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" -81.0695 181383 "Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92317 241006 -81.98679 212042 "Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS" -89.03814 184886 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0538 230871 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.02522 448969 "Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" -93.00958 4055722 "Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -93.06943 164593 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.94087 177298 -93.9632 180518 -94.97102 792717 -94.99454 402300 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -96.00234 1238172 "Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS" -97.02796 224921 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -106.04081 581952 "Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O" -106.99446 653912 "Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S" -107.04861 940684 "Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.04383 605229 -109.00436 10640621 -110.00773 262928 -110.96584 456958 -111.04349 273021 "Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2" -121.01004 302545 "Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S" -121.06419 313519 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.94338 665434 "Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS" -123.04343 949427 "Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2" -124.02094 1268815 "Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS" -124.98142 15943677 -126.0305 542696 "Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3" -127.01478 13822841 "Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P" -128.01813 299160 -128.06134 276997 "Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP" -135.03081 179905 "Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5" -136.03859 1776318 "Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5" -136.99226 1875658 "Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S" -137.04639 307788 "Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5" -138.00006 694093 "Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS" -138.99362 579970 "Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P" -139.02045 284231 "Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS" -142.99187 2494520 -151.00775 245090 "Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S" -153.04117 1352222 -153.96277 199383 "Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S" -154.01694 599216 "Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S" -154.97055 971376 "Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS" -168.01041 418019 "Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S" -169.01825 200937 "Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S" -171.97325 637931 "Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S" -185.98869 203823 -199.95548 217680 -200.00957 1349822 -200.9762 313763 "Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True" -201.98372 373685 -207.03124 216437 "Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S" -215.99934 1138625 -217.00749 302137 "Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True" -217.97864 270690 -231.98158 532514 -233.02577 2283692 -234.02956 173590 -245.99713 5541160 -247.00496 836501 -247.99373 302399 -249.99196 246326 -261.99204 249212 "Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS" -262.99982 14290651 -264.00342 1173219 -264.99548 781108 - -NAME: Pendimethalin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2044.6 -PRECURSORMZ: 281.13574 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H19N3O4 -INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N -INCHI: -SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 86 -76.03043 841727 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 8385225 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 3776124 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 4927148 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04912 1489014 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.04438 13552781 "Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2" -89.0382 3600019 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04605 3162845 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -94.04096 6714399 "Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04875 1341541 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04597 1278049 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05379 5557358 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04903 5423590 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06944 5863095 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06467 4673628 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.05991 2263036 "Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2" -108.04392 1045268 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -115.05373 3185096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04897 4016377 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" -117.05676 13146897 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06457 12049122 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.05984 10637376 "Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2" -120.04384 2487784 "Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO" -120.0802 4488359 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -121.06427 2065418 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -128.06146 1146492 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.04413 1490980 "Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2" -130.06456 6187926 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.05983 6593012 "Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2" -132.08018 27616614 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" -133.08797 27363510 "Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N" -134.09578 12807072 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" -135.05464 2498422 "Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O" -142.06447 1667280 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" -143.07228 2794658 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" -144.08011 5955085 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.07535 6023043 "Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2" -146.08316 6449711 -147.05458 6371508 "Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False" -148.06232 2687785 -149.02258 1026894 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" -156.07999 1194232 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" -157.07527 1746552 "Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2" -158.09567 3225938 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -159.0909 4006521 "Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2" -160.0749 9296888 "Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO" -161.07013 10423381 "Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O" -162.07793 21376598 "Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4" -163.04936 4904278 -164.05713 2665805 -171.09078 1416862 "Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2" -172.09851 3107982 "Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2" -173.10646 3473196 "Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2" -174.09047 7633312 "Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO" -175.08565 1938075 "Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O" -176.04465 1853751 "Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True" -176.05704 1059368 -177.06488 1960598 "Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2" -178.06032 1178244 "Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True" -179.06807 1612188 "Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False" -180.07582 1371853 -187.08554 854522 -188.1172 977302 "Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3" -189.07616 2423019 "Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2" -190.06014 1857547 "Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3" -191.06793 16507120 "Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3" -192.0757 9191118 "Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2" -193.07918 1631926 -194.05501 2362425 -202.09644 2545402 "Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O" -203.06805 988449 "Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3" -208.07066 16852952 "Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False" -209.05919 11820053 "Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4" -210.06245 1323357 -211.05626 3254151 -218.0914 1578222 "Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True" -219.09938 956473 "Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False" -220.10707 4627898 "Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True" -228.11204 1177836 "Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O" -234.08623 950909 "Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False" -236.10188 2805440 "Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False" -252.09671 72876288 "Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True" -253.10007 9300746 -254.10142 738944 -263.12518 1621080 -281.13574 2778753 "Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False" - -NAME: Phosmet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2460.2 -PRECURSORMZ: 316.99213 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7NO4 -INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -76.03039 938223 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03818 1629764 -78.91741 417336 -78.99396 406285 -79.05384 448837 "Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -93.00958 2273096 -104.02512 1400371 -105.03298 1295700 "Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" -124.94133 446127 -124.98142 449841 -130.02811 1679535 "Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True" -133.02771 3772589 -160.03839 32462268 -161.0417 3305389 -192.01024 413541 - -NAME: Terbufos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1748.9 -PRECURSORMZ: 288.04202 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H21O2PS3 -INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)SCSC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 37 -78.96666 4765344 -79.94762 2117836 -80.95544 4358990 "Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS" -93.00956 10686891 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" -94.91688 2681445 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" -96.95028 68486008 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" -98.94604 3630837 -103.05706 6923557 -108.9866 12696377 -111.9195 3408562 -112.9273 3455122 "Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2" -113.93516 4909655 -114.96072 14302103 -121.04064 8319740 -124.98138 20664108 -126.97716 1323476 -128.9221 20953470 "Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2" -129.92996 2541324 -130.9378 6774726 "Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2" -141.96626 13020066 -142.93771 2560230 "Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2" -143.96205 1456564 -153.01244 16732426 -156.95322 4932592 -157.96104 3247980 -158.96884 4280730 -174.9095 22016342 "Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3" -176.90529 2880794 -184.98433 5459457 -185.99216 5506018 -186.94585 2200956 -186.99994 7364585 -202.94066 26631148 -204.93648 3519234 -230.97186 131917936 -231.976 6664243 -232.96759 17918554 - -NAME: Terbutylazine -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1758.8 -PRECURSORMZ: 229.10765 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H16ClN5 -INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -71.06 2574508 -79.00536 1694110 "Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True" -83.05996 9996581 "Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -86.97405 2458024 "Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True" -90.01009 1268912 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" -91.00533 5081380 "Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True" -93.01916 4409833 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05514 11182075 "Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" -99.53018 7325372 -100.52873 2287886 -104.00047 17744846 -105.02094 1096196 "Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" -105.99753 5459552 -110.04558 6878760 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" -119.03646 6373704 "Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" -121.03348 2363708 -130.00345 1933466 -132.03163 15404442 -134.02866 4431906 -136.08624 7350887 "Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3" -137.06886 2657750 -138.07669 28113208 -139.08002 1546901 -145.01421 7832122 -146.022 2180159 -147.01122 2325250 -158.02191 12520288 -160.01894 3491026 -172.03749 22085118 -173.0453 46127464 -174.03453 15223663 -175.0423 14816009 -176.05003 2875172 -178.1077 3732423 -186.05302 2237421 -187.06079 2053570 -197.05772 1530968 "Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4" -212.06866 2628386 "Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5" -214.08423 106836840 -215.08742 10030403 -216.08122 33948564 -217.08455 3361684 -229.10765 13517656 -230.11087 1502857 -231.10472 4342840 - -NAME: Trifluralin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1666.2 -PRECURSORMZ: 335.10678 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H16F3N3O4 -INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -75.00368 1780017 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" -105.04421 6215666 "Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2" -123.00341 2359458 "Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2" -125.01909 4473420 "Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2" -126.01432 4692460 "Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N" -127.02215 3222447 "Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3" -130.06448 2068956 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.00964 3356674 "Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3" -132.01743 1741102 "Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O" -133.02527 2678984 "Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3" -139.022 1886608 "Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3" -140.02988 4014939 "Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N" -141.02513 3384482 "Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2" -143.00952 3469162 "Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4" -144.01735 1725840 "Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O" -145.02516 9547131 "Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4" -146.02037 2666751 "Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4" -147.02826 1679734 "Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3" -148.03595 3371607 "Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4" -151.03455 2908135 "Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2" -152.02977 2116175 "Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N" -153.02501 3169999 "Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2" -158.02034 3426164 "Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4" -159.02812 8259080 "Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3" -160.03592 10879528 "Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4" -161.01994 2172381 "Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2" -166.04541 2846394 "Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N" -171.01547 3008391 "Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2" -172.03584 5619329 "Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4" -173.03111 4059855 "Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2" -174.01517 4747622 -176.03076 3080337 -185.04366 2044199 "Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3" -186.03886 6180188 "Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3" -187.04658 5412949 "Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2" -188.01807 7202588 "Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4" -189.02586 4436715 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" -190.03371 2237859 "Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4" -198.05138 4117907 "Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4" -199.04669 2982827 "Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2" -200.05443 2274018 "Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3" -201.02588 3991150 "Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2" -202.03369 9292457 "Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4" -206.02864 21375318 -207.03156 1787997 -212.06694 3459441 "Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4" -213.06227 3684944 "Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2" -214.07011 4170270 "Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2" -217.00812 2440330 -218.02858 2231219 "Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4" -219.02385 1693582 -231.02382 1947284 "Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2" -232.03162 6977626 "Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O" -234.01092 2792672 -248.02641 25813254 -249.02985 2369235 -260.06287 5448901 "Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True" -264.02127 164187104 -265.02472 14900002 -274.06201 4129358 -290.07318 19677018 -291.07675 2160552 -306.06787 107158808 -307.07153 12362124 -316.10846 6390679 -318.10409 7754021 - - -NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3206.1 -PRECURSORMZ: 722.44855 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Br7O -INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 186 -70.07772 97814 -73.04681 116850 -74.01511 420828 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.05424 181748 -79.92562 133326 -80.91579 82129 -81.06991 192909 -83.08553 141527 -91.05427 88543 -93.06995 111120 -94.04136 416238 -95.08556 398677 -97.10121 94033 -106.94914 79645 "Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br" -107.08553 124166 -109.10121 200782 -110.10902 60809 -117.92353 81325 -122.10895 71703 -123.1168 125852 -127.92551 61422 -129.92368 54293 -131.08554 52443 -133.01353 71766 -134.01504 140922 -135.02287 466521 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -135.06241 484390 -135.11681 123155 -136.03064 67494 -137.13246 72865 -138.91777 54909 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" -139.92558 450553 -140.93338 753189 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" -141.92352 458999 -142.93137 694756 -146.42938 117810 -147.42844 220433 -148.42734 103981 -149.13245 53978 -151.92557 768733 -152.93333 481081 "Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br" -153.92346 759241 -154.93121 447086 -163.14807 140901 -177.16362 65573 -186.88763 192806 -187.38286 102904 -187.88654 198484 -188.88574 58292 -191.17931 387827 -192.18256 67413 -194.84384 106054 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" -196.84192 239398 -198.87511 86566 -199.8859 81764 -200.88492 242698 -201.88406 237955 -202.87112 70413 -212.9334 112619 "Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br" -213.94139 154689 -214.93123 251447 -215.9393 131389 -216.94693 96146 -218.84386 628373 "Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2" -219.21075 143519 -219.83386 107471 -220.84186 1180261 -221.84976 176861 -222.83977 603105 "Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O" -223.8475 66007 -225.34784 130038 -226.34676 452358 -227.34573 649654 -227.84738 80613 -228.34474 463156 -229.34352 91356 -230.84392 226748 "Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True" -231.85165 356952 -232.84189 445989 -233.84985 666500 -234.83978 233373 "Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O" -235.84786 340794 -239.84938 59582 -240.84813 219663 -241.847 312711 -242.84613 187070 -247.8468 93674 -249.84453 207846 -251.84241 99187 -278.8045 255831 -279.80344 1184491 -280.30508 129589 -280.80243 2298515 -281.05112 68726 -281.30402 280751 -281.80136 2242036 -282.30307 309057 -282.80032 1131433 -283.30206 137982 -283.79938 193191 -292.85962 632442 "Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2" -293.86298 62728 -294.85736 1246264 -295.85986 127518 -296.85544 602562 "Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O" -297.76215 56935 -297.85892 55342 -298.76974 183557 "Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3" -299.06158 96576 -299.76034 190050 -300.768 543008 -301.75815 154299 -302.76602 554040 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" -304.76364 177314 -309.76193 131906 -311.76013 398528 -313.75815 406842 -315.75616 118623 -321.86166 65378 -322.85196 120264 -323.86072 123406 -327.75513 197680 -329.75284 194351 -331.75076 62666 -340.77368 65778 -371.77737 64687 -372.76846 194956 -373.77566 229203 -374.78332 316834 -375.7738 243670 -376.68036 137927 "Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4" -376.78134 200844 -377.77222 85855 -378.67859 483836 -380.67654 768383 "Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O" -382.67444 475585 -384.6731 124007 -399.77286 312988 -401.77072 960695 -402.77405 138740 -403.76883 1086144 -404.77231 141772 -405.76651 436582 -408.6713 74051 -450.69574 161552 "Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4" -452.69418 615673 -453.69635 65848 -454.69214 964950 "Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O" -455.69608 120113 -456.69009 615646 -457.69345 73363 -458.6879 170862 -479.69876 211183 -480.68845 174936 -481.69681 768616 -482.68512 284477 -483.69464 1045053 -484.68134 245527 -485.69275 709496 -486.69647 69254 -487.69134 149664 -557.6106 539208 -558.61359 61518 -559.60846 2704436 -560.61188 330614 -561.60644 5115266 -562.60986 668100 -563.60431 4929560 -564.60785 647484 -565.6023 2279009 -566.60571 325662 -567.59992 438809 -568.60358 53864 -641.53796 132517 -643.53394 175512 -645.53296 127262 -717.44922 223563 -719.44641 679269 -720.44904 87077 -721.44446 1129900 -722.44855 136468 -723.4422 1052584 -724.44501 150739 -725.44025 608927 -726.44202 63366 -727.43866 150476 - - -NAME: 2-Chlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1463 -PRECURSORMZ: 188.0363 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H9Cl -INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -74.01419 533417 -75.02203 943321 -76.02983 2505350 -76.5315 346466 -77.03763 401633 -79.92464 297604 -81.92258 303472 -86.01405 423348 "Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2" -87.0219 741412 "Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3" -91.05313 282116 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -94.04018 3602299 -98.01392 570231 -99.02173 528684 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -102.04517 334781 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" -113.03716 330504 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -114.04501 269649 -125.03702 397016 "Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5" -126.04483 1534786 -127.05261 538298 "Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7" -149.02144 331854 -150.04451 2104637 -151.05228 3215919 "Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7" -152.06006 15521917 -153.06779 6803167 -154.07115 753818 -155.05835 304006 -169.06259 735672 -179.05808 862536 -187.02858 289154 "Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl" -188.03628 26481920 -189.03957 3423899 -190.0332 8676665 -191.03659 1108235 -281.04761 453836 - -NAME: 2,3-Dichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1668.2 -PRECURSORMZ: 221.9986 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl2 -INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -71.08518 268962 -74.01475 590407 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02258 1681216 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03039 1078876 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03818 246443 -79.92522 393152 -80.00307 336619 -81.92318 472293 -84.98355 466105 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.10076 243229 -86.01467 616139 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02253 623974 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.52952 565085 -93.01086 2930400 -93.51254 337239 -94.00937 940022 -96.98356 243908 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1002304 -99.02244 1019980 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04589 264631 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" -111.02235 590826 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -113.03796 346184 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -122.0145 254173 -123.02226 320284 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.03793 442830 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04575 1181286 -149.02257 556672 -150.04558 4093446 -151.05334 3083610 -152.06114 17103588 -153.0645 1867037 -169.06381 645588 -179.05934 791575 -186.02202 2239139 -187.02982 1409602 -188.01904 840718 -189.02684 410334 -207.03124 252990 -221.99858 24157000 -223.00188 2961819 -223.99553 15726746 -224.99886 1559392 -225.99255 2563470 - -NAME: 2,2',5-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1753.3 -PRECURSORMZ: 255.95943 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -74.01473 698100 -75.02258 1941166 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -75.52422 192835 -79.92522 359834 -80.00307 279090 -81.92317 399081 -85.00689 447730 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01466 545204 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02254 452181 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.52946 220129 -92.00301 737016 -93.01086 3174334 -93.51252 391095 -94.00938 897673 -96.98351 471628 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1174935 -99.02243 1175632 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.50992 414186 -108.98346 260083 "Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99125 1987762 -110.49288 372671 -110.98973 1500532 -111.02236 377739 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -111.49136 237804 -111.98829 208536 -122.01444 458058 -123.02227 760680 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03013 345115 -125.03793 528217 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -127.97947 415672 -128.97792 368087 -136.00671 185564 -149.03777 882586 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -150.04553 5257708 -151.05328 2929650 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.05661 294128 -160.00652 342816 -169.06383 433735 -179.0593 542528 -184.00639 307333 -185.01408 353085 -186.022 17766624 -187.02533 2282768 -188.01901 5770607 -189.02237 683607 -219.98288 613893 -220.99075 8372300 -221.99403 1479334 -222.98776 5499068 -223.99107 755122 -224.98479 904449 -255.95943 13463077 -256.96277 1702580 -257.95645 12969940 -258.95987 1639102 -259.95346 4283280 -260.95688 517672 -261.95062 448898 - -NAME: 2,4',5-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1846.2 -PRECURSORMZ: 255.9595 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -74.01473 800654 -75.02258 1978542 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -79.92521 332985 -80.00304 261413 -81.92317 358491 -85.00687 349108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01469 555181 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02253 477938 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00301 865518 -93.01085 2979146 -93.51255 333073 -94.00935 898327 -96.9835 483511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1144045 -99.02244 1102183 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.5099 439622 -108.98335 257970 -109.99123 1988575 -110.4929 367927 -110.98973 1561575 -122.01446 377925 -123.02228 703266 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03014 373989 -125.03794 507334 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -127.97944 483873 -128.97795 511451 -136.00678 250303 -150.04555 5197884 -151.05333 2833962 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.05667 265904 -160.00655 428044 -169.06383 405328 -179.0594 535093 -184.00639 364102 -185.01428 486235 -186.022 14344904 -187.02531 1947410 -188.019 4637896 -189.02234 578939 -219.98291 929371 -220.99095 630096 "Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True" -221.98 631869 -222.9881 386702 -255.95947 24666394 -256.9628 3082541 -257.95642 24245546 -258.95981 3165135 -259.95346 7930494 -260.95685 878036 -261.95056 901455 - -NAME: 2,2',3,5'-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1962.9 -PRECURSORMZ: 289.92108 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 81 -73.51101 142303 -74.01492 724524 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02277 818142 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -79.92543 209273 -83.97596 254436 -85.0071 520754 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01489 383943 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02274 339438 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00324 2230809 -92.50491 374855 -93.0018 790784 -96.98377 550081 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01488 1229319 -99.0227 992753 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.51019 278562 -107.97586 168416 -108.98372 719188 "Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99153 3239478 -110.49319 399941 -110.99003 1828994 -111.02264 227780 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -111.49168 254298 -111.98856 315403 -120.96438 189954 -121.0645 202745 -122.01477 634872 -123.02258 932459 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03044 320062 -126.97197 1014482 -127.4759 282399 -127.97049 972350 -128.47436 331124 -128.96898 363425 -132.98355 198505 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99139 172276 -135.0226 259461 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -144.96024 481200 "Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.95876 597010 -146.01471 200768 -146.95718 364240 -147.02243 623489 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03024 334496 -149.03812 727570 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04593 3986756 -151.04927 446630 -158.99902 215793 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -160.00693 156295 -169.96794 193315 -182.99895 167833 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00685 1861817 -185.0146 1289750 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" -186.00389 740871 -187.01161 383634 -193.96785 254275 -195.96487 148442 -203.02521 299804 -207.03175 238738 -213.02081 359956 -218.97575 171398 "Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" -219.98349 14036612 -220.98682 1925087 -221.98047 8963622 -222.98381 1199525 -223.97754 1563322 -224.98106 153684 -253.94441 351172 -254.95229 7903185 "Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" -255.95554 1315954 -256.94931 7101440 -257.95252 1068678 -258.94644 2237486 -259.9494 226019 -260.94354 183502 -289.92108 10979791 "Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False" -290.92441 1450023 -291.91809 13897702 -292.92145 1823634 -293.9151 6759612 -294.91834 906188 -295.91202 1424174 -296.91538 172025 - -NAME: 2,3',4,4'-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2053 -PRECURSORMZ: 289.92032 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 63 -74.01472 759782 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02257 815961 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -79.92521 501562 -81.92316 550676 -83.97572 272618 -84.98354 480060 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.01467 488527 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02251 331956 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00299 2372045 -92.50468 352514 -93.00156 798398 -96.98348 504122 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01462 1119916 -99.02242 1043145 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -108.98341 718757 -109.99123 3077997 -110.49287 384053 -110.98972 1869323 -111.98826 300586 -122.01444 531434 -123.02226 799142 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03014 276124 -126.97161 1067457 -127.47557 371123 -127.97012 1056140 -128.47406 342455 -128.96864 347338 -135.02228 288019 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -144.95984 505584 -145.95836 567832 -146.95686 415182 -147.02208 653545 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02983 345861 -149.03774 1235591 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -150.04553 3486860 -151.04884 390748 -169.9675 466282 -171.96455 294304 -184.00636 2128566 -185.01421 1194212 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" -186.00339 819294 -187.01115 359814 -193.96738 260768 -203.02473 269819 -207.0312 260920 -213.02023 328273 -219.98288 11055293 -220.98624 1584601 -221.97989 7185202 -222.98323 912111 -223.97691 1194712 -253.94373 568979 -254.9521 348957 -255.94086 582666 -256.94925 351922 -289.92032 19992814 -290.92371 2571285 -291.9173 25831694 -292.92059 3338852 -293.91428 12615353 -294.91745 1666443 -295.91119 2720361 -296.91449 362984 - -NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2394.2 -PRECURSORMZ: 391.80286 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 128 -72.08852 201930 -73.02805 284941 -79.92522 438784 -83.97569 286591 -85.02804 322933 -85.10076 554299 -86.01465 238814 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98734 320235 -90.49128 431437 -90.99515 301618 -91.48975 134384 -94.96787 248983 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97566 139345 -97.00676 191623 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" -98.01463 413426 -99.04359 227869 -100.05137 255527 -106.94436 240643 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.47171 227653 -107.97553 735283 -108.47022 453778 -108.94153 405658 -109.00674 398084 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" -110.01454 398296 -112.0468 281458 -113.0227 842636 -117.93652 136773 -119.97539 334281 -120.96419 262408 -122.01441 430775 -125.45991 299064 -125.96382 1815793 -126.45847 343328 -126.96233 1794529 -127.46404 139906 -127.96084 532651 -130.94418 205038 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 708965 -132.94127 342007 -133.01283 211407 -133.97247 221444 -142.9442 838819 -143.44818 194114 -143.94269 1105827 -143.97528 306172 -144.44701 199003 -144.94116 714365 -144.98323 174661 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 272123 -148.0677 169500 -155.97513 226418 -157.12132 269727 -160.93242 2341094 -161.43411 328237 -161.93092 3752989 -162.43269 356110 -162.92943 2379199 -163.43108 162382 -163.92793 835256 -166.94411 154478 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -178.4169 208524 -178.91133 306372 -179.41559 281967 -179.9098 265698 -179.97514 247666 -180.41417 264679 -180.98315 375808 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.41223 152005 -181.99069 190295 -183.98775 272950 -191.95164 200456 -195.90106 459831 -196.89958 890917 -197.40108 145045 -197.8981 916404 -198.8965 361394 -199.89504 144184 -207.03114 369551 -214.92053 153457 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95163 695389 -216.95967 743588 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.9487 542218 -218.95664 418495 -219.94554 128950 -239.88622 145745 -250.92084 130193 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92813 4029834 -252.93138 746400 -253.92514 3919401 -254.92844 513169 -255.92226 1258472 -256.92569 153931 -261.88882 150043 -263.88599 175484 -273.84711 130049 -285.8891 606047 -286.89694 878212 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88602 755911 -288.8941 632162 -290.89102 486742 -321.86533 7858769 -322.86871 988244 -323.8623 12660539 -324.86554 1657437 -325.85934 7296839 -326.86261 995616 -327.85635 2465626 -328.85919 319403 -329.85333 388814 -356.83404 2286722 -357.83737 447865 -358.83102 5390310 -359.83414 657417 -360.82806 4199480 -361.83139 569049 -362.82504 1804370 -364.82205 417081 -391.80286 5619000 -392.80615 752533 -393.79974 12035656 -394.80307 1579663 -395.79675 11249869 -396.80011 1465218 -397.79373 6257266 -398.79715 768263 -399.7908 1981634 -400.79437 286563 -401.78775 270552 - -NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2386 -PRECURSORMZ: 391.80396 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 130 -73.0071 322859 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -79.92542 269887 -81.92338 222556 -83.97598 291019 -85.00708 309259 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01491 210657 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98759 309280 -90.49154 467081 -90.98609 310809 -91.49001 166132 -95.97588 238066 -97.007 206689 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01488 409554 -106.94881 215407 -107.47194 229112 -107.97583 693109 -108.47972 444869 -108.94675 407505 -109.00702 687480 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -109.47822 152576 -110.0148 418597 -117.93694 132204 -119.97583 207410 -119.99907 358333 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -121.00685 210373 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -121.06448 190714 -122.01478 383444 -125.46022 311765 -125.96413 1644150 -126.45875 511513 -126.96263 1563124 -127.46429 300072 -127.96116 494481 -130.94469 187478 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.97577 681470 -132.98355 377368 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97276 243641 -141.93675 129882 -142.9446 857434 "Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.44617 151943 -143.9431 1166942 -143.97571 250298 -144.44754 197081 -144.94161 670219 -144.98344 206781 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.9402 127152 -146.01463 732448 -147.02251 282721 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -155.97563 229639 -156.98332 152240 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -160.93283 2120012 -161.43451 302834 -161.93132 3607542 -162.433 504291 -162.92986 2364636 -163.43146 293961 -163.92834 698342 -166.94434 157021 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -167.95226 159201 -178.41724 276576 -178.91167 204437 -179.41571 525479 -179.91028 272021 -179.97551 511349 -180.41423 442897 -180.90883 140345 -180.98338 336475 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.4128 182238 -181.99114 883569 -182.99475 206876 -183.9882 245579 -191.95219 229482 -195.90166 330376 -196.90008 865800 -197.89862 786174 -198.89722 395973 -204.91814 144351 -207.03175 128561 -215.95221 617511 -216.9602 670313 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.94925 517172 -218.95732 388346 -237.88977 156343 -239.8869 234757 -250.92111 223913 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92879 3606480 -252.93208 664077 -253.92581 3583471 -254.92909 529093 -255.92285 1150412 -256.92602 127619 -257.91977 140850 -261.88986 171743 -263.88681 207125 -273.84808 142436 -285.88965 527571 -286.8978 777748 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88681 744102 -288.89487 1070358 -289.88385 449680 -290.89194 523126 -321.86618 7563085 -322.86945 1031354 -323.86316 11917516 -324.86649 1582183 -325.86017 7669694 -326.86356 978237 -327.85718 2445558 -328.86056 317015 -329.85431 396702 -356.83499 1937815 "Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" -357.83844 332845 -358.83197 3880408 -359.83496 541034 -360.82898 2982702 -361.83206 372277 -362.82605 1303304 -363.82907 165468 -364.82309 263167 -391.80396 5824881 "Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False" -392.80719 723496 -393.80078 12521001 -394.80411 1621834 -395.79773 12232942 -396.80115 1525921 -397.79477 6339693 -398.79822 844384 -399.79184 2041010 -400.79514 256252 -401.78888 370388 - -NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2566.5 -PRECURSORMZ: 391.80292 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 135 -73.00691 285267 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -79.92522 497008 -81.92317 516408 -83.97575 288023 -85.00684 285638 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10076 134374 -86.01466 194660 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98741 284526 -90.49126 377427 -90.9952 250310 -91.48982 125661 -94.9679 142108 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93875 225991 -95.97567 213671 -97.00681 221938 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01462 471174 -106.94443 182861 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.47167 226465 -107.97554 686943 -108.47949 358627 -108.94646 356383 -109.00666 586188 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" -109.47804 147677 -110.01463 341701 -117.93654 157827 -119.97557 238164 -119.99886 384766 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -120.96418 270175 -121.06416 217775 -122.01444 268954 -125.4599 317580 -125.96382 1576365 -126.45844 492161 -126.96232 1517364 -127.46398 216351 -127.96082 457288 -130.94432 200222 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 588981 -132.98322 364435 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97252 197949 -141.93651 153522 -142.94424 833115 -143.44859 137054 -143.94273 1171918 -143.99861 257093 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" -144.44708 188747 -144.94128 705742 -144.98306 185243 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.0143 596260 -147.02203 225600 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -155.97522 253374 -160.93245 2127845 -161.43413 288869 -161.93094 3497294 -162.43262 466618 -162.92946 2147841 -163.43115 252270 -163.92796 699227 -166.94392 145780 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -167.95177 145200 -168.94113 128564 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" -177.91284 179671 -178.41687 274452 -178.91139 329712 -179.41536 547349 -179.90987 334507 -179.9751 195487 -180.41382 470378 -180.91539 196699 -180.9829 323758 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.41242 191591 -181.99069 829816 -182.994 197392 -183.98782 231997 -191.95175 154556 -195.90112 256019 -196.89958 540221 -197.89806 580010 -198.89671 270318 -202.92042 128796 "Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3" -204.91768 172384 -207.0312 346214 -215.95164 574232 -216.95966 592125 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.94862 432398 -218.95662 367994 -227.90952 123415 -237.88928 166834 -239.88612 210911 -250.92027 234171 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92819 3513595 -252.9174 221565 -252.9314 672425 -253.92517 3514910 -254.92836 480036 -255.92226 1106102 -256.92557 137168 -257.91962 137723 -263.88614 130720 -285.88907 579949 -286.89712 760995 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88605 807234 -288.8941 1029028 -289.88324 477468 -290.89124 507395 -292.8887 133057 -321.86536 7165677 -322.86859 965330 -323.86233 11521823 -324.86566 1547131 -325.85938 7550562 -326.86258 955355 -327.85648 2431073 -328.85962 307140 -329.85358 419027 -356.83408 2666135 -357.83777 425679 -358.83108 5071238 -359.8342 719705 -360.82809 3990439 -361.83142 543467 -362.82513 1685743 -363.82831 189526 -364.82193 409632 -391.80292 4714843 -392.80634 602778 -393.7998 10722646 -394.8031 1361180 -395.79675 10228078 -396.80014 1286333 -397.79379 5417086 -398.79718 701478 -399.79077 1692480 -400.7944 230267 -401.78772 325897 - -NAME: 2,2',3,4,5'-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2162.5 -PRECURSORMZ: 323.88104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 87 -73.00693 288512 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.51082 211726 -74.01473 533337 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 495254 -81.92317 528167 -83.97574 334995 -85.00687 404530 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01468 409701 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.9952 201768 -91.49911 286862 -92.003 1452287 -92.50466 243689 -93.00156 436619 -95.93874 169041 -96.98353 394610 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 967709 -99.02245 577212 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97557 357095 -108.98344 1991867 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.48507 269460 -109.98193 1378067 -110.01456 272165 -110.98045 389494 -119.99891 200158 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -120.96412 187519 -121.06417 168772 -122.01445 656789 -123.02225 538568 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -126.97162 3407082 -127.47333 430775 -127.97013 3162041 -128.47182 383504 -128.96864 949516 -131.97545 250042 -132.9832 330180 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.99106 199168 -134.98027 203949 -143.95203 566561 -144.45606 266760 -144.95056 771588 -145.45454 367567 -145.94902 360253 -146.0143 374219 -147.0221 587840 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 516182 -149.03777 770669 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -157.99084 230487 -161.94029 344433 -162.93877 573238 -163.93726 345675 -169.96738 190541 -181.99077 246401 -182.99858 680355 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00635 3980850 -185.00969 708350 -186.0034 1203015 -207.03125 267516 -217.9673 1230072 -218.97533 932142 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" -219.96436 912973 -220.97232 560125 -221.96166 181287 -246.98131 212844 -253.94379 12028852 -254.94708 1628610 -255.9408 11769573 -256.94415 1542635 -257.93787 3838435 -258.94125 442087 -259.93503 420503 -287.90469 198347 -288.91254 4963937 -289.91559 883121 -290.90948 6468896 -291.91269 899010 -292.90656 3141644 -293.90997 376356 -294.90353 673379 -323.88104 10230728 -324.88437 1268942 -325.87805 16493268 -326.88138 2086246 -327.87503 10541702 -328.87842 1348128 -329.87207 3328237 -330.87537 422695 -331.86911 561052 - -NAME: 2,3,3',4',6-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2184 -PRECURSORMZ: 323.88104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -74.01472 297944 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -81.92318 591579 -83.97573 330814 -85.00685 329783 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10077 297637 -86.01466 384302 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -91.4991 360130 -92.00301 940442 -93.00157 485347 -96.98351 372424 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 928159 -99.02244 567877 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97559 341825 -108.98342 1895866 "Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.4851 319114 -109.98194 1295246 -110.01456 271803 -110.98042 297727 -122.01444 594083 -122.94332 521402 -123.02226 551919 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -126.97163 2962211 -127.47337 441108 -127.97013 2826203 -128.47174 367341 -128.96863 650669 -132.98328 402256 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -143.95206 423092 -144.45615 288851 -144.95053 901228 -146.01433 614231 -147.02212 649383 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 523070 -149.0377 814818 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -161.94034 338904 -162.9388 503495 -163.93732 385350 -181.99072 361856 -182.9986 689003 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00636 3762311 -185.00977 703076 -186.00337 1203042 -203.92836 268284 -217.96728 1412510 -218.97531 891473 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" -219.96431 931222 -220.97235 476116 -253.94379 10444564 -254.9471 1250696 -255.94078 10392588 -256.94412 1338255 -257.93784 3296509 -258.94122 443299 -259.93497 326939 -287.9046 334309 -288.9126 599918 "Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" -289.90182 489206 -290.9097 597380 -292.90659 408251 -323.88104 15926354 -324.8844 2031161 -325.87805 25273288 -326.88138 3258012 -327.875 14903004 -328.87833 2057742 -329.87198 4895958 -330.87543 513702 -331.86902 709279 - -NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2778.4 -PRECURSORMZ: 459.7247 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12HCl9 -INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 181 -79.92521 395408 -81.92316 403842 -83.99908 150977 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -89.98736 596196 -90.98586 166927 -94.96783 237907 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93873 203209 -95.96635 185941 -96.99328 142058 -106.96774 443699 "Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl" -107.47163 451083 -107.97551 562328 -108.47012 231484 -108.94653 78339 -109.00679 235290 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -117.93656 279233 -118.96775 133263 "Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl" -119.9336 435798 -119.99883 252390 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -124.45209 174261 -124.94132 365189 -125.45062 184586 -125.95449 322200 -126.44919 83605 -126.95303 113538 -129.93651 134921 -130.93501 146374 -130.94429 84083 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97539 487774 -133.01286 166288 -133.97243 87407 -140.90508 119560 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.93642 477872 -142.44032 487362 -142.93497 353197 -142.96768 491101 "Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl" -143.43881 655979 -143.93338 479203 -143.99867 764596 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" -144.43735 294684 -144.94147 96062 -145.00653 232472 "Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H" -153.9362 92486 -155.97525 210688 -159.42072 113236 -159.92461 1191481 -160.41928 313193 -160.92313 2059009 -161.42488 365850 -161.92166 1297776 -162.4234 182401 -162.92013 436405 -163.91864 76515 -165.93625 279391 -166.90208 149261 -167.93326 243128 -168.92986 83751 -176.90504 216033 -177.4092 119729 -177.90356 413679 -178.40742 262010 -178.90202 378217 -179.40619 209122 -179.90057 231359 -179.97505 825936 -180.40469 88201 -180.97873 99610 -181.97214 189775 -189.93607 161418 -190.99998 92151 -191.93309 116167 -194.89326 1358496 -195.39479 164963 -195.89175 3035174 -196.39339 405196 -196.89026 2992800 -197.39191 384421 -197.88876 1511830 -198.39038 208587 -198.88725 507792 -201.91264 138934 -203.90984 101011 -207.03124 427451 -212.37762 182273 -213.37613 411082 -213.87074 125398 -213.93594 251077 -214.37466 514996 -214.94398 208662 "Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2" -215.37314 311743 -215.93321 144659 -216.3718 128948 -216.94086 129092 -225.91258 122939 -227.9097 125494 -229.86206 264684 -230.8605 672488 -231.3622 83814 -231.85899 852390 -232.36073 100055 -232.85762 677723 -233.35907 93624 -233.85597 312405 -234.85461 93871 -236.88147 84980 "Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4" -238.87842 111792 -248.88124 124967 "Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4" -249.91249 1256334 -250.91571 324066 -251.90955 1262636 -252.91272 214829 -253.90642 382114 -261.87048 96515 -271.85025 81517 -272.88098 134276 "Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4" -273.84698 127246 -274.87854 138663 -275.84421 107174 -281.04974 84050 -283.87344 233812 -284.88138 454883 "Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4" -285.87042 329007 -286.87833 570607 -287.86795 202522 -288.87555 277174 -295.85022 79053 -297.8468 115259 -299.84402 77389 -319.84967 2687634 -320.85297 405310 -321.84674 4375286 -322.84992 620271 -323.84375 2861986 -324.84692 377361 -325.84079 936181 -326.84433 124407 -327.83814 165835 -353.81024 98094 -354.81815 506539 "Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6" -355.80759 258985 -356.8154 972586 -357.81879 295314 -358.8125 786216 -359.8175 191268 -360.80966 338512 -362.80679 84819 -389.7872 2995297 -390.7905 389706 -391.78421 6729092 -392.78748 895309 -393.7811 6382146 -394.78433 803429 -395.77811 3370432 -396.78156 446649 -397.77512 1075972 -398.77896 133972 -399.77212 205366 -424.75592 1107369 -425.75916 170654 -426.75262 2851357 -427.75668 418277 -428.74972 3175617 -429.75369 462939 -430.74664 2026972 -431.75064 277446 -432.74359 833024 -433.74704 111993 -434.73996 205660 -459.7247 2095029 "Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False" -460.72781 268097 -461.72162 5972664 -462.72501 762190 -463.71823 7586878 -464.72159 965879 -465.71521 5567532 -466.71857 694389 -467.71216 2671020 -468.71552 345326 -469.70929 841394 -470.71298 101467 -471.70606 147213 - -NAME: 2,2',3,5,5',6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2211.2 -PRECURSORMZ: 357.84189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 112 -73.00692 366858 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5108 203769 -74.01473 234622 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 534792 -81.92317 576629 -83.97575 269067 -85.00686 377975 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01465 270486 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49132 334358 -90.99519 297204 -91.49898 275205 -95.93881 223453 -97.00674 259553 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" -98.01462 726301 -99.02241 149691 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -107.97556 529962 -108.47948 276682 -108.98341 2120905 -109.48506 367643 -109.98193 1358503 -110.98039 274896 -119.97553 322065 -120.96414 233298 -121.06416 226840 -122.01446 650549 -122.94332 194606 -123.0222 192029 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.96381 1099548 -126.46543 276276 -126.96233 1080604 -127.46389 234522 -127.96082 294848 -130.9444 142052 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 524536 -132.98334 407382 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97246 207550 -134.98021 167714 -142.94417 171968 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" -143.95206 3021386 -144.45366 375907 -144.95053 3823782 -144.98335 172699 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.45221 459665 -145.94904 2259452 -146.01425 553899 -146.45067 221012 -146.9475 356243 -147.02211 857807 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02989 470858 -155.9752 211385 -156.98306 143788 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -157.99077 172701 -160.9324 282304 -161.43672 145659 -161.93092 461620 -162.4352 253028 -162.92949 305781 -163.43347 167863 -168.9829 160825 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -178.92065 554014 -179.91916 954264 -180.91769 955735 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" -180.98297 205165 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.91608 313707 -181.99071 620936 -182.91457 146813 -182.9985 912816 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -183.98779 297581 -184.99564 213146 -191.95186 173266 -193.94873 149610 -207.03122 311348 -215.95171 155449 -216.95944 417154 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96727 4129540 -218.97058 734581 -219.96431 2595534 -220.96764 356817 -221.96133 476354 -251.92815 747483 -252.93613 890020 "Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3" -253.92519 782382 -254.93326 824423 -255.92224 316961 -256.93048 279634 -287.90463 9516322 -288.90793 1272921 -289.90164 12342542 -290.90494 1550773 -291.89871 5913194 -292.90207 742783 -293.89581 1331757 -294.89877 170673 -322.87314 4936366 -323.87656 727585 -324.87021 7911468 -325.87341 1050921 -326.86722 4986988 -327.87039 626498 -328.86423 1605295 -329.86758 212505 -330.86139 280175 -357.84189 7209536 -358.84522 948403 -359.83887 13922027 -360.84226 1740135 -361.83588 10802318 -362.83929 1433729 -363.83289 4586166 -364.83618 583036 -365.82962 1102826 -366.83286 143331 - -NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2592.5 -PRECURSORMZ: 421.81342 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H5Cl7O -INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 187 -79.92521 466680 -81.06949 126794 -81.92316 464785 -83.98739 443558 -84.98585 141454 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00687 261649 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.96282 166553 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -88.96793 124203 -89.98735 219320 -94.96783 167329 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93877 124939 -95.97568 113926 -96.98354 174451 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0146 117270 -101.47178 196291 -102.47023 109670 -107.97557 263996 -108.94155 253563 -109.00678 427249 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.01459 153807 -116.90531 128592 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90231 266580 -118.94846 132139 -119.45989 276925 -119.97553 380947 -120.45847 273020 -120.96413 126856 -121.06416 138238 -122.01447 120226 -125.4599 124194 -125.96381 142151 -126.45842 130955 -126.96229 140296 -129.93645 134215 -130.94431 192734 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97545 519321 -132.94133 134010 -133.00659 344321 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -133.97238 99972 -134.01445 299884 -136.94426 324794 -137.43898 141555 -137.94281 422895 -138.94127 181386 -140.90524 315576 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.9364 99857 -142.9442 717420 -143.94275 661787 -143.97536 222219 -144.94118 405295 -144.98312 146302 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 266795 -154.42856 503919 -154.94395 191759 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -155.42703 701969 -155.92868 101906 -155.97514 221272 -156.42561 487210 -156.94109 165437 -157.42419 141427 -166.90218 146978 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -167.97522 171314 -168.98294 432851 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.972 102153 -170.9799 118926 -177.91269 138705 -178.91147 288719 -178.96346 117308 -179.90984 158881 -179.97502 152113 -181.99083 101348 -202.9438 188321 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.95177 171723 -204.94106 190207 "Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3" -205.94876 130244 -207.03122 303864 -211.90471 216208 -212.90338 172974 "Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3" -213.90157 102315 -214.92055 302320 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95154 263235 -216.91763 319001 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" -217.94868 229996 -218.91466 103063 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" -238.92033 2331886 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92345 334316 -240.91734 2215101 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" -241.92035 272711 -242.91443 674768 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -249.88925 106587 -250.92036 180490 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.85886 119130 -251.92824 568780 -252.9174 165025 "Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4" -253.92517 564352 -255.92246 212447 -260.8396 101721 "Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6" -263.88599 102676 -272.88135 244329 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88922 807022 -274.87857 407383 "Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5" -275.88614 1076744 -276.87588 154605 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" -277.88324 471921 -284.85788 255674 "Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5" -285.88907 490486 -286.85492 481886 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.88599 827129 -288.85214 419751 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -289.88309 476430 -290.849 186161 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -291.88028 152232 -301.884 194652 -303.88101 264342 -305.87769 119943 -308.85764 3794673 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86099 529643 -310.85471 6249868 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.858 822081 -312.85172 3994645 "Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O" -313.85495 463850 -314.84872 1296956 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -315.85181 145959 -316.84576 218757 -318.81848 135574 "Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6" -320.8154 405772 "Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7" -321.86517 326852 -322.81259 353096 "Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O" -322.85446 133754 "Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6" -323.86243 531808 -324.80963 217785 "Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O" -324.85165 124531 "Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O" -325.85928 329324 -327.85693 139673 -336.85239 523763 "Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O" -338.84936 856251 "Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O" -339.85159 109741 -340.8464 513497 -342.81848 578622 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" -344.81543 756640 "Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7" -345.82156 139169 -346.81241 677801 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" -347.82037 121522 -348.80963 286568 "Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O" -351.87555 193345 -353.87262 328750 -355.82599 425152 -357.82318 418476 -359.82004 299703 -361.81699 129467 -371.82101 143538 -373.81799 375845 -375.83383 440760 -377.83069 235386 -378.79501 3079515 "Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7" -379.79822 406023 -380.79205 6835458 -381.79535 801368 -382.789 6705656 "Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O" -383.79233 785784 -384.7861 3510612 -385.78943 407994 -386.78311 1116363 -387.7865 152032 -388.78021 213314 -388.84097 198012 -390.83865 156569 -406.78989 1208566 -407.79291 141602 -408.7869 2694138 -409.7905 348952 -410.78394 2583766 -411.78744 314966 -412.78107 1325370 -413.78442 168994 -414.77802 404228 -421.81342 4294546 "Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False" -422.81677 590574 -423.81036 9957727 -424.81369 1233446 -425.80731 9539148 -426.81036 1255016 -427.80392 4945008 -428.80753 601277 -429.80087 1526212 -430.80423 214489 -431.79828 267497 - -NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2492.5 -PRECURSORMZ: 387.85245 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H6Cl6O -INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 192 -71.98742 207622 -73.00694 245383 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -74.01474 132408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92522 407626 -80.91537 113676 -81.92316 414761 -82.94455 171355 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.98745 411995 -84.4913 272949 -84.9416 179158 -85.00687 527479 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.4898 119582 -86.01466 398137 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.96284 124531 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -87.02247 136166 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.96786 119705 -90.49126 126706 -95.97559 276296 -96.98353 363726 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01465 469198 -98.98055 200702 -101.97559 148773 -102.47958 203389 -102.98348 303064 -103.48734 309556 -104.02512 171683 "Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O" -104.06152 113586 -104.4859 126003 -106.94447 469467 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.97558 349369 -108.94152 789123 -109.00678 479006 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.01459 504490 -111.02237 157239 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -116.98089 121272 -117.97929 124483 -119.45998 132624 -119.96385 717444 -120.4678 588621 -120.98331 709042 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.06419 405489 -121.46629 527546 -121.96088 241931 -122.0144 457803 -122.46478 141843 -122.94335 160832 -122.96205 172253 -122.98034 143296 -125.96374 297111 -126.96231 307033 -128.00163 121592 -130.94434 333713 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97546 350428 -132.94128 576031 -132.98335 330075 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.96124 184311 -134.01442 497586 -134.96907 436644 -135.02217 757577 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -135.96754 261658 -136.96608 131035 -137.0379 175924 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -137.44818 617690 -137.94984 121094 -138.4467 756716 -139.44522 363634 -140.90514 174778 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.9442 282616 -143.97537 340406 -144.98311 491938 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 334319 -146.98018 208870 -154.94409 162607 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -156.94109 180348 -161.93094 162509 -168.98297 410298 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.99086 241283 -170.97995 161545 "Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2" -170.99861 884778 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -171.95076 226019 -172.00641 204589 -172.9956 236875 -180.95961 282475 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.99075 270718 -182.95665 221769 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" -183.98775 120439 -194.9243 125602 -195.92281 112990 -202.94406 164930 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.92859 177495 -204.95949 2197636 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96745 670782 -206.95656 1908766 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" -207.0312 210987 -207.96481 410390 -208.97218 558113 -209.01042 521069 -214.92053 374845 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95164 190979 -216.9175 522679 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" -217.96735 604025 -218.91452 257560 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" -219.96451 381385 -238.92035 480287 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92827 868743 -240.93619 1560404 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" -241.9254 932126 -242.93323 1225045 "Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4" -243.92235 370435 -244.93034 352471 -250.89694 280960 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.8862 115947 -251.92815 634359 -252.89397 450219 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" -253.92523 696545 -254.89102 238304 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -255.92253 292267 -263.88614 125126 -267.92306 214288 -268.93112 159806 -269.93875 2802249 -270.9419 516880 -271.93579 2531134 -272.93906 383262 -273.93292 894381 -274.89697 4358276 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90008 696328 -276.89392 5671406 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" -277.89719 720278 -278.89093 2946984 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89426 332677 -280.88797 739435 -284.85785 678811 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" -286.85492 1184810 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.90478 640103 -288.85196 848418 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -288.8941 135665 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" -289.90167 772281 -290.84897 328944 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -291.8988 312870 -302.89163 674714 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" -303.89996 479219 -304.88864 1267448 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" -305.89676 644932 -306.90472 909112 -307.8938 354328 -308.85757 946075 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86645 238048 -310.8548 1013742 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.86322 270824 -312.85181 687625 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.86008 178126 -314.84885 218877 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -317.91495 202481 -319.91186 230114 -321.86533 361231 -323.86249 400093 -325.8595 277704 -337.86005 154868 -339.87579 3224567 -340.87924 446891 -341.87283 4805152 -342.87631 664214 -343.86981 3054677 -344.83408 3904686 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" -345.86685 1376137 -346.83106 6921278 -347.8345 889263 -348.82809 5325698 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" -349.83145 618122 -350.8251 2257997 -351.82819 276279 -352.82224 525664 -372.82886 3642886 -373.83234 431901 -374.82593 6866244 -375.82928 882477 -376.82294 5340202 -377.82629 680417 -378.81988 2300421 -379.82306 291554 -380.81702 531101 -387.85245 5627412 -388.85584 783457 -389.84943 10861496 -390.85275 1470425 -391.84644 8457637 -392.84985 1164699 -393.84323 3586330 -394.84653 524131 -395.8403 860545 -396.84418 111222 - -NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2554.1 -PRECURSORMZ: 387.85245 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H6Cl6O -INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 164 -79.92521 408303 -81.92316 463191 -82.94454 124703 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.98741 339172 -84.4913 178071 -84.9859 162438 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00684 324795 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01468 237533 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -95.97566 206966 -96.98351 268024 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01462 399793 -101.47172 124350 -101.97564 115634 -102.47029 139720 -106.94444 453194 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.97555 274032 -108.9415 686236 -108.98338 379020 "Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl" -110.01453 298217 -110.93845 121113 -119.45996 139683 -119.96385 467343 -120.45847 142584 -120.96214 433550 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" -121.06415 268817 -121.96088 113630 -122.01438 262172 -122.94334 124118 -125.96384 283028 -126.96236 375083 -128.00163 149835 -130.94437 242762 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97546 341857 -132.94132 445579 -132.98328 294801 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97255 130407 -134.01444 320922 -135.0222 280012 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -137.44815 703262 -137.94972 181619 -138.44669 1007983 -138.94832 140192 -139.44518 487997 -140.90523 129422 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90219 205479 -143.95198 324528 -144.95055 298125 -144.98317 114730 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01422 267678 -147.02211 110252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -149.02249 762090 -154.94411 122472 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -155.9753 156100 -156.94121 134588 -161.93097 143660 -167.97524 114277 -168.94099 115780 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" -168.98308 323142 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.99075 250560 -173.41544 147008 -174.4138 133531 -180.95966 186181 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.99069 234666 -182.9568 199650 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" -183.98781 134547 -193.92583 172672 -194.92435 357585 -195.92291 259289 -196.92146 111957 -202.94395 143801 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.9283 144043 -204.95953 1827679 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96286 325179 -206.95659 1120235 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" -207.03119 282095 -207.95984 162685 -208.95361 181398 -215.92845 171617 -216.95979 218027 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96735 595415 -218.95664 177659 "Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3" -219.96429 467996 -221.97989 119782 -238.92049 438435 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92831 647075 -240.9174 500621 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" -241.92528 616090 -242.9145 216987 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -243.92241 187003 -250.89694 210532 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.9281 567816 -252.89392 358186 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" -253.92516 790748 -254.89101 286640 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -254.93407 149521 "Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4" -255.94081 452644 -274.89697 4019116 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90021 613360 -276.89389 4985355 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" -277.89712 644378 -278.8909 2452055 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89416 273008 -280.88797 503104 -282.94644 122674 "Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O" -284.85782 496323 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" -284.94357 130799 -286.85492 908774 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.90472 633201 -288.85196 653951 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -288.89401 148938 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" -289.90176 826763 -290.84894 273427 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -290.90469 111221 -291.89877 449925 -293.89627 111329 -302.8916 422527 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" -304.88873 553409 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" -306.88568 256523 -308.8577 606028 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86584 156672 -310.85477 883119 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.86316 277952 -312.85187 623244 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.8591 178467 -314.849 226983 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -317.91495 282509 -318.9043 120235 -319.91196 370760 -321.90921 421691 -323.86233 428989 -325.85944 285524 -337.86032 1022994 -338.86264 108070 -339.85718 1609580 -340.86121 113335 -341.85416 1034901 -343.85147 319431 -344.83404 3856844 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" -345.83752 490643 -346.83106 7370713 -347.83447 887528 -348.82806 5882534 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" -349.83139 719392 -350.8251 2479706 -351.8284 300038 -352.8223 604518 -352.88351 545540 -354.88055 834124 -355.88608 123841 -356.87756 563261 -358.87494 173121 -372.82886 566483 -374.82593 1068405 -376.82309 847808 -378.82022 341068 -387.85245 5600522 -388.85584 743067 -389.84943 10622596 -390.85281 1486230 -391.8464 8467188 -392.84979 1237118 -393.84323 3556111 -394.84674 494772 -395.84024 865846 - -NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2321.8 -PRECURSORMZ: 357.84189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 104 -73.00691 375038 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5108 170212 -74.01471 257333 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 437594 -81.92316 448356 -83.97572 235199 -85.00687 341815 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01466 247501 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49127 331818 -90.99519 231245 -91.49912 201227 -95.97566 207100 -97.00678 287126 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01463 640045 -99.02242 260580 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -107.97557 502521 -108.47949 284603 -108.98343 1944183 "Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.48509 330266 -109.98193 1260927 -110.98045 247057 -119.97543 377027 -121.00654 220954 "Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H" -121.06414 232185 -122.01443 569552 -123.02224 168507 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.96381 1206845 -126.46541 238272 -126.96233 1092914 -127.464 218458 -127.96087 287947 -130.94426 147273 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97545 529210 -132.9832 333012 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97238 210761 -134.96895 160435 -143.95204 2926456 -144.45371 404718 -144.95053 3740158 -144.98312 149988 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.45215 499794 -145.94902 2292808 -146.01428 513367 -146.45071 191196 -146.94757 885559 -147.02208 512252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 493855 -155.97516 184866 -156.98305 147141 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -157.99078 159839 -160.93239 273129 -161.43646 176309 -161.93092 459357 -162.43512 376758 -162.9294 297491 -163.43349 222590 -168.94132 162283 -178.92053 396772 -179.9191 734850 -180.91768 685758 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" -181.91618 228030 -181.99066 597332 -182.99857 735514 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -183.98779 308570 -184.99558 226845 -207.03122 211758 -216.95952 367882 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96726 3954508 -218.97055 707635 -219.96429 2509556 -220.96756 344486 -221.9613 426224 -251.92815 854654 -252.93632 816819 -253.92512 919382 -254.93333 786498 -255.92213 362700 -256.93018 246057 -287.90463 9688356 -288.90796 1368759 -289.90164 12921190 -290.90497 1697073 -291.89868 6107624 -292.90201 791015 -293.89572 1370379 -294.89923 160188 -322.87314 3665519 -323.87653 630104 -324.87021 5778557 -325.87329 776757 -326.86722 3824430 -327.87027 485730 -328.86423 1210790 -329.86746 152454 -330.86142 193983 -357.84189 7422704 -358.84528 923789 -359.83887 14454377 -360.84228 1803809 -361.83588 11352855 -362.8392 1425279 -363.83289 4761034 -364.83621 621972 -365.82977 1129959 - -NAME: Praziquantel -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2970.6 -PRECURSORMZ: 312.18323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H24N2O2 -INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N -INCHI: -SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -77.0386 306266 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04646 248924 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05427 301814 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06993 224383 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08555 799331 "Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" -89.03861 162379 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05429 389257 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -95.08558 113142 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.06013 135157 "Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" -102.04642 150884 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05427 575612 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.0257 328376 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -105.06995 638589 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -109.10125 130421 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.07268 169156 "Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False" -113.04715 1041165 -114.05502 232706 "Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True" -115.05426 1493453 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 426222 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06988 1388419 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07326 153042 -126.05501 327016 "Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True" -128.0621 492759 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06992 477826 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.0652 4778718 "Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True" -131.07301 1957533 "Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False" -132.0808 10760813 "Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True" -133.08414 1115873 -143.073 219384 "Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False" -144.0808 779176 "Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True" -145.08859 3345752 "Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False" -146.09639 3273618 "Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True" -147.09976 355619 -152.07065 134334 "Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True" -156.08072 219625 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -157.08856 241701 -158.09638 108585 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" -159.09166 252700 "Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True" -171.09164 214971 "Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True" -172.0757 147916 "Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True" -173.1073 1355909 "Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True" -174.09128 397045 "Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True" -181.10963 147936 "Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False" -184.09946 250159 "Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2" -185.08347 4654317 "Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False" -185.10722 394872 "Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2" -186.08687 658699 -187.08647 261804 -199.08656 173584 "Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True" -200.09438 451643 -201.10217 6029831 "Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True" -202.10545 1046476 -203.11789 130369 "Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True" -207.03233 149223 -284.18842 311323 -312.18323 3172432 "Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False" -313.1868 648690 - -NAME: Mexacarbate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1812.3 -PRECURSORMZ: 222.13622 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H18N2O2 -INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -77.03854 2256996 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 1074503 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -85.10116 653002 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -91.05421 4572119 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05756 523320 -93.06989 741400 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.06512 447481 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" -95.08551 453075 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.08073 636116 "Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N" -103.0542 487933 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06988 1084494 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.06511 1437981 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04911 1355965 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -117.06982 868669 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06504 722312 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04913 889369 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" -120.08075 2193836 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06474 3190186 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -122.07254 3230159 "Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False" -123.08033 1330481 "Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True" -130.06511 455603 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -132.08075 957777 "Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.0522 1745059 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" -133.06476 3657723 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07253 23412092 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" -135.08026 6512428 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.08376 695587 -136.112 1372176 "Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True" -148.07562 5302633 "Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True" -149.08353 5961968 -150.09128 22707954 "Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" -151.0946 2199419 -162.09129 521156 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" -163.09904 435000 "Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False" -164.10704 26040832 "Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True" -165.11468 40249436 -166.11803 4044604 -222.13622 3625702 "Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False" -223.13939 473880 - -NAME: Aminocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1743.2 -PRECURSORMZ: 208.12054 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16N2O2 -INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.03853 2299018 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 517301 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 1578399 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04943 408376 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -85.10113 672437 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -91.05419 1870980 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06199 770880 "Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -105.06986 1435952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06509 1791946 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04909 2514591 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05689 2878409 "Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False" -109.06476 1146806 "Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True" -116.04938 435358 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0698 461962 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.065 737164 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.0491 477771 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -120.05689 14145035 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.06467 4229872 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07248 818544 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -122.09629 2046439 "Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True" -134.05995 5248198 "Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True" -135.06775 3613308 -136.07561 16628502 "Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.07893 1526590 -148.07562 447273 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" -150.09131 26359546 "Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" -151.09895 38510900 "Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" -152.1023 3591390 -208.12054 1972022 "Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False" - -NAME: Isocarbophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2005.3 -PRECURSORMZ: 289.05295 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16NO4PS -INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 48 -78.01031 5214732 "Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True" -91.05422 4254213 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.02562 36393208 "Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" -93.0573 14421984 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -94.0052 30840968 "Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" -96.00272 2287151 -105.03346 3354912 "Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" -108.00273 7631312 "Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS" -109.01061 2093309 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" -109.98236 32780570 "Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True" -112.01575 9285481 "Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3" -112.99972 53790416 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -120.02053 37482296 "Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False" -121.02829 87758640 "Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True" -122.03161 6688576 -123.02611 3393207 -124.03402 2128562 "Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS" -134.03619 2526474 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" -135.04399 4254898 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.99767 157238864 "Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS" -136.02138 2704354 "Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS" -137.00095 15609689 -137.99338 11979811 -138.99416 2260751 "Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P" -153.00038 2052355 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" -154.97136 5388923 "Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS" -163.02112 3298688 "Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS" -166.00517 2546180 "Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P" -166.98921 2845802 "Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P" -171.02045 3613610 "Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P" -178.0446 6751136 "Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS" -183.97415 2176254 -186.98505 5099418 "Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False" -196.01573 4177425 "Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True" -197.97723 10013309 "Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True" -198.96115 2652325 "Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS" -202.00847 9140035 "Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True" -203.01634 5934926 "Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False" -211.99287 9614536 "Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS" -213.98413 1639821 "Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False" -214.02623 13187942 "Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True" -215.98784 4337286 "Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True" -230.00348 42072808 "Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True" -230.98749 9693792 "Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True" -231.99919 2519441 -247.00613 5584202 -272.02643 2857445 -289.05295 3449508 - -NAME: Acephate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1464.3 -PRECURSORMZ: 182.05708 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C4H10NO3PS -INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N -INCHI: -SMILES: O=C(NP(=O)(OC)SC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 131 -68.37469 6942 -71.47649 3009 -78.04639 27401 "Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP" -78.99432 4555 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -79.98956 3998 "Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P" -81.65372 3561 -82.07765 5870 -82.53803 3271 -85.02835 3255 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -88.05186 21035 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" -94.00523 134050 "Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" -94.04134 5393 "Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP" -98.0362 21055 "Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P" -98.10898 78842 -99.044 25921 -100.12011 5473 -109.59191 3227 -111.04404 8726 -111.39463 3191 -113.05955 8181 -115.03892 29381 -117.01846 39497 -124.07571 12517 -124.12459 20982 -130.07764 29051 -130.51472 2835 -132.05688 30207 -132.08891 6508 -134.99252 12331 -135.04394 21105 -136.01576 205447 "Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True" -138.14018 5499 -141.98477 16543 -142.99255 5454 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" -152.15608 11893 -158.07259 15663 -160.08823 24295 -161.05959 3708 -162.96973 11204 -163.07526 5301 -164.02306 9999 -165.16377 8555 -170.07239 17997 -172.088 16209 -178.9644 26622 -179.17937 2209 -180.94371 4698 -181.0855 27196 -182.05708 9055 -185.02654 23118 -186.09929 24439 -187.14807 22770 -189.02165 13972 -189.16365 12521 -192.98032 39396 -194.20273 14665 -196.12457 8487 -196.98477 26799 -197.09586 3828 -198.10394 5875 -199.11168 20675 -200.08293 9740 -201.09076 13427 -202.17146 10515 -203.00111 25279 -203.17928 5244 -204.18729 16099 -205.19516 7739 -206.10895 9751 -206.99586 2581 -208.07298 25457 -210.10371 20169 -213.09099 31516 -214.0938 8990 -217.10097 10515 -219.13791 16095 -224.91559 8507 -226.04193 14422 -226.09845 29797 -226.99541 44308 -227.07297 3374 -230.13023 11272 -233.15349 4546 -234.97266 23489 -238.96761 11725 -252.98306 56670 -253.10121 7087 -253.9826 9586 -256.95138 22642 -261.18533 3247 -263.00372 13026 -263.14304 3616 -267.99759 8666 -269.13803 3808 -269.97757 9658 -272.94638 6303 -273.00134 2142 -275.38849 5499 -280.95297 40577 -293.17438 4508 -295.93967 17410 -302.0148 46354 -303.05521 27978 -306.97589 18967 -308.95532 17497 -309.96316 4487 -314.92908 21846 -324.00705 6059 -331.9595 4153 -335.70178 3284 -346.9726 64040 -348.97022 13217 -356.07025 13593 -367.94931 17232 -376.03274 63554 -378.03088 14258 -380.99368 14587 -381.99554 9357 -386.98636 4838 -387.97067 14353 -397.0253 9067 -402.00226 55391 -440.44443 4210 -448.34985 17054 -449.26514 3716 -500.00211 3234 -500.17694 3382 -504.10809 31548 -509.47861 3341 -658.6416 3469 -725.18414 3356 - -NAME: Carbaryl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1908 -PRECURSORMZ: 201.07829 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H11NO2 -INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -88.03073 2636757 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03854 14360774 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.03854 3685205 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04642 3605950 -115.05421 118622360 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06193 97968256 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06527 9156961 -126.04632 3574706 -127.05414 2633766 "Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -143.04919 3213524 "Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True" -144.0569 247253456 -145.06015 22681006 - -NAME: Mevinphos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1445.5 -PRECURSORMZ: 224.04439 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H13O6P -INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N -INCHI: -SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -67.05421 425784 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.06985 5211616 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -78.99433 1848670 "Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -94.98918 502611 "Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True" -95.997 397606 -109.00491 6053124 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -112.12463 454927 -112.99974 1103614 "Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -125.13246 518233 -127.01539 38439912 "Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -128.01869 868659 -134.03618 627079 -141.03101 673716 "Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True" -164.02321 10716375 -165.02669 732514 -192.0181 6424899 -193.02605 1207044 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" - -NAME: Dicrotophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1656.1 -PRECURSORMZ: 237.07594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H16NO5P -INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N -INCHI: -SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -67.05421 1727909 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.04947 1172035 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -71.08549 2505430 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.04433 656075 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -78.99432 906940 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -79.0542 895491 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07769 1204436 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08549 1898836 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10114 4045532 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -96.09334 615181 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.11679 669625 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -109.00491 2427311 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.06001 1410285 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" -111.06783 1788293 -111.11679 1017554 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.99973 577237 "Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -125.08351 845557 "Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO" -127.01538 43503540 "Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -128.0619 1046550 "Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP" -164.02321 1708861 -165.06988 873701 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" -167.08548 932567 "Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P" -182.10893 668507 -192.01811 1480400 -193.02605 1685136 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" -194.05762 1278393 "Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True" -237.07594 490452 "Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False" - -NAME: Monocrotophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1723.1 -PRECURSORMZ: 223.13278 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H14NO5P -INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N -INCHI: -SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 85 -67.05419 49228 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -73.02837 26267 "Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True" -78.04639 15741 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -80.06201 18198 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -82.07767 81875 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -91.05418 122290 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06199 20807 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06987 56522 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.04436 73932 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -97.05219 110971 -99.04399 27805 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -101.05968 16434 "Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" -103.05415 20082 -104.06197 88355 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" -105.06984 63462 -106.04128 70307 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -108.05688 13235 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" -108.09328 22894 "Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP" -109.00489 109696 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.07256 15066 "Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O" -111.04401 33088 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -112.9997 32862 "Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -114.06748 30039 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -119.08546 23558 -122.03612 13507 "Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2" -124.12457 17915 -125.05973 30433 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" -127.01536 1265269 "Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -127.05401 21195 "Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P" -129.06972 69501 -130.07761 75283 "Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP" -134.03607 33679 "Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P" -134.07246 24332 "Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP" -136.08363 15540 -137.05969 30752 -137.13237 44549 -138.14027 31777 -139.07521 29482 -146.0725 42901 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" -149.02324 30581 -149.09602 24431 -150.04623 32559 -150.09946 27393 -151.07529 18465 -152.06189 34098 -153.06969 13513 "Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P" -154.06223 12898 "Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P" -160.08821 28830 "Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP" -164.02316 177965 -164.15614 14654 -165.06984 50350 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" -165.1637 16665 -169.10107 30360 -170.07246 31938 -177.09082 14168 -179.08543 41214 -180.07764 51993 "Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P" -180.0932 44332 -181.08562 36703 -183.08041 28782 -185.09599 98717 -186.95845 32973 -187.14784 16675 -192.01807 131727 -193.02603 100581 "Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" -194.10896 18315 -195.11684 46706 -196.1246 25224 -198.10376 16249 -200.10394 48939 -207.11688 12674 -208.07297 39216 "Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P" -208.12468 32781 -212.08304 20373 -212.1559 15560 -213.09097 14215 -213.16377 17070 -218.98486 21193 -221.09593 22877 -221.13252 13403 -223.13278 17315 -226.09885 22507 -244.21846 17079 -246.23415 13995 -342.01846 14924 - -NAME: Dimethoate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1702.2 -PRECURSORMZ: 228.99893 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C5H12NO3PS2 -INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)CSP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -69.06982 1538937 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07768 532530 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -77.03852 314486 -78.9943 6076470 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -86.00585 3140084 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" -87.01368 24095090 -88.01703 2435124 -89.00945 1482047 -91.0542 569001 -92.02595 1210720 "Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP" -93.00996 9839753 "Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -94.01329 748083 -94.97143 623775 "Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" -95.08546 462474 -95.92509 475123 -104.06197 1097844 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" -105.06983 273718 -110.96635 1009603 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" -118.98569 258120 "Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2" -119.99357 458126 "Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2" -123.998 1503707 "Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS" -124.98197 21904680 "Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -125.9853 1050509 -126.97772 1392736 -140.97685 398803 "Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS" -142.99255 5635614 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" -155.96997 466212 "Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2" -156.95406 1073737 "Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" -158.96965 572437 "Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" -169.96185 330951 -170.96965 661583 "Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" -173.95683 408590 "Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2" -197.98054 271846 "Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True" - -NAME: Dimethomorph _isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3077 -PRECURSORMZ: 387.12283 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H22ClNO4 -INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -125.01514 1350192 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.04628 788521 -137.05957 1613615 "Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" -138.06741 980740 "Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" -138.9944 4611578 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99141 1398446 -150.04625 1391377 -151.05411 2024990 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06192 6730367 -153.06548 1097766 -163.05402 2034075 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06184 1956095 -165.05456 35782468 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.05785 4481184 -167.0854 881314 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -176.0619 2900950 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06981 1169224 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07753 1588940 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08525 910012 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.05667 860058 "Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN" -186.02306 815066 -194.07252 1405490 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08034 1436444 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -199.03073 2708149 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" -201.02772 1120852 -215.02574 2026608 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" -223.07521 1407460 "Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" -227.02576 2004575 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" -229.04158 1335505 "Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" -238.09845 1116276 "Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" -242.04921 2800366 "Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" -243.02063 2339473 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" -244.04631 1154023 -257.03613 1080573 "Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" -258.04419 2756274 -260.04108 941706 -266.09354 796592 "Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" -271.05179 1758896 "Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" -273.06732 3236112 "Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" -274.07541 4878959 -275.06454 1715853 "Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl" -276.07266 1704350 -300.05457 822164 "Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" -301.06244 78228112 "Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" -302.06537 13606061 -303.05945 25253222 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" -304.06232 4233758 -387.12283 16370290 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" -388.12616 3870246 -389.11948 4905328 -390.12308 1135308 - -NAME: Dimethomorph_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3111.3 -PRECURSORMZ: 387.12283 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H22ClNO4 -INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -125.01522 652061 "Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.0675 423070 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -137.05955 700896 "Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" -138.06744 523169 "Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" -138.99443 2176390 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99138 688569 -150.0464 673372 -151.05411 1135329 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 3246111 -153.06535 638994 -163.05417 1088244 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06172 1065502 -165.0546 17465114 "Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.05789 2289232 -176.06198 1430137 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06979 620255 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07753 746013 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -181.06468 401239 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -186.02293 411701 -194.07245 746675 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08025 768616 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -199.03072 1338492 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" -201.02788 494355 "Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3" -215.0256 1028607 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" -223.07529 708686 "Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" -227.02615 815681 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" -229.04131 699033 "Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" -238.09874 650502 "Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" -242.04901 1396124 "Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" -243.02063 1115634 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" -244.04605 502433 -257.03619 496376 "Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" -258.0444 1358455 -260.04141 420894 -266.09329 441242 "Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" -271.05188 788929 "Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" -273.06735 1622822 "Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" -274.07544 2543247 -275.07855 901029 -276.07278 767612 -300.05466 388454 "Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" -301.06247 38493372 "Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" -302.06531 6770462 -303.05942 12532743 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" -304.06232 1958636 -387.12283 8155075 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" -388.12631 1818413 -389.11948 2506720 -390.12341 613246 - -NAME: Vamidothion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2125.3 -PRECURSORMZ: 285.00922 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H18NO4PS2 -INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N -INCHI: -SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -78.99432 1761499 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -82.07767 91730 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -85.01063 676909 "Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S" -86.05999 590415 "Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True" -87.02628 2042941 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True" -87.06783 8802697 -88.03408 1194355 "Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False" -89.03854 88369 -92.98274 94574 "Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True" -93.0573 92966 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -104.06198 103789 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.98264 105190 "Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2" -105.06985 133580 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -109.0049 989636 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.96635 238325 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True" -111.97417 837553 -112.07562 745115 "Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO" -114.01337 114046 "Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False" -114.05493 103956 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" -114.06748 100398 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -117.06978 374876 -118.07758 228037 "Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP" -119.03986 381735 -119.08547 379991 -124.98201 1690348 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" -126.06738 99661 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -127.01539 792539 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -141.98479 1135769 "Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False" -142.99257 1024330 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True" -145.05551 1115136 "Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False" -146.06331 651452 "Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True" -146.07248 533679 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" -147.08031 118499 -164.06226 729582 -169.00821 624801 "Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True" -205.10124 811171 - -NAME: Temephos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3218.5 -PRECURSORMZ: 465.9894 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H20O6P2S3 -INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -71.08549 1134488 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -78.99432 19245276 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -93.01 31096338 "Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -109.00489 11284398 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -115.05416 2087454 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -124.98201 34245616 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -127.01538 7815340 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -139.05409 1904900 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -142.99257 2523948 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True" -159.02624 1734681 "Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5" -160.03403 2117910 "Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5" -171.02618 13190364 "Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5" -172.03401 4382790 -172.97632 2263556 "Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2" -184.0341 3457104 -187.02106 1844564 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" -197.04187 1248173 -198.04971 1467928 -199.02113 1675402 "Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True" -200.02895 4360889 "Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False" -201.03227 1047456 -202.98679 43912040 "Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2" -204.00621 4256360 -213.99046 1466764 -214.99835 4551360 "Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2" -215.05222 1192980 "Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS" -216.00618 3289755 -217.00934 1847081 -229.01413 1667159 "Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2" -230.02211 1571232 -230.99327 8252241 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" -232.00159 2385103 -232.94922 1159279 "Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True" -246.97047 3110613 "Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3" -247.97878 1280569 "Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5" -248.98634 2284304 "Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2" -261.9938 1198199 -263.00101 1816280 "Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S" -313.01123 1525286 "Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True" -324.00372 1106542 -325.0115 9459432 "Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True" -326.01498 1793476 -339.02731 12351849 "Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2" -340.03055 2925875 -341.00662 7417888 "Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True" -355.97577 3098156 -356.02982 4465612 -356.98331 6399825 "Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3" -357.03336 4822816 "Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2" -357.98795 1529462 -372.00711 14221524 -373.01022 2306639 -374.00241 1735355 -402.04495 2828595 -402.99887 1124296 "Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True" -433.00888 1921758 "Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True" -434.01706 7245184 -435.02029 2128642 -465.98938 104399360 "Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False" -466.99246 19230388 -467.98376 12487823 -468.98767 2450167 - -NAME: Methomyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1568.5 -PRECURSORMZ: 162.09949 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C5H10N2O2S -INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N -INCHI: -SMILES: CC(=NOC(=O)NC)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 110 -73.02837 16903 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -76.03072 10458 -77.03852 55828 -79.04975 9290 "Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2" -80.06199 26028 -85.02839 39961 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -86.03612 19040 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" -87.06782 13790 -88.02151 891636 "Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True" -88.05184 23965 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" -89.03852 58366 -90.04639 36426 -95.04911 12836 -96.04435 12292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -96.05692 12003 -97.0648 30023 -102.04636 14828 -104.06197 10082 -105.02425 457739 -105.06984 231677 -106.04126 14948 -115.03893 44487 -115.05416 110491 "Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S" -118.07757 27282 -120.09324 13559 -123.1167 13288 -124.0518 9471 -126.06743 26437 -127.05403 21356 "Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S" -128.06192 77271 -129.06975 239503 -130.07762 33011 -131.04901 20150 -132.09323 16869 -134.03607 11341 -134.99275 13054 -135.08029 23792 -136.08372 16033 -137.13235 10747 -140.05753 10718 -142.07762 12961 -144.09322 54131 -145.06471 9847 -147.08029 22776 -150.04625 18080 -150.14023 12118 -152.06198 15326 -153.03688 10087 -153.06973 78116 -154.07759 15069 -159.08032 16618 -159.11673 21460 -160.08821 13309 -161.09598 13148 -162.96973 13344 -163.14796 21051 -164.15591 11764 -165.06982 308223 -165.16376 27323 -167.08142 17013 -169.10101 30034 -170.07248 14421 -171.08046 14937 -171.11664 75656 -172.0881 18253 -180.95346 19239 -181.08563 17233 -183.08037 19542 -184.08824 66415 -185.09598 80318 -186.14015 47005 -187.14798 18287 -189.16353 12051 -190.09846 13558 -191.10634 19138 -191.1429 20717 -192.98039 29366 -193.01683 16227 -196.98486 20168 -198.10402 15117 -199.04224 13591 -199.14815 21083 -200.10414 22073 -201.18477 28535 -204.1144 11431 -207.10172 13284 -208.07289 17885 -208.12437 13806 -209.1326 9982 -210.10397 15635 -211.0752 9773 -213.09102 31085 -215.08533 9632 -216.09352 9217 -217.12218 20392 -221.08461 22414 -222.08371 9288 -223.09651 10435 -223.13255 15717 -225.04279 20057 -226.99532 20128 -227.0397 12919 -237.14844 13509 -241.12259 9214 -266.99887 24916 -281.051 11337 -301.01419 24282 -302.01346 9684 -325.98633 10304 -434.99991 28265 - -NAME: Ethiofencarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1850.2 -PRECURSORMZ: 169.06355 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO2S -INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N -INCHI: -SMILES: CCSCC1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -77.03855 13985773 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04641 6440518 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05421 13785747 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05423 1772922 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04913 2584242 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -107.04911 132476440 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05238 18012446 -109.01057 2088900 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" -121.01058 1346309 "Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" -137.00552 3483633 "Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True" -139.02115 4352836 "Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True" -165.07846 1702527 "Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False" -168.0603 31533380 -169.06355 2692264 -170.05605 1511835 - -NAME: Furathiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2521 -PRECURSORMZ: 382.15558 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26N2O5S -INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -69.06985 1386066 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08551 3755809 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03856 3975737 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 3165082 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -85.10116 5179414 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02631 1468709 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" -89.03855 1539374 "Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03722 2217198 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" -91.05422 11894774 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05756 1394778 -93.06989 1410134 "Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08552 7189710 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -99.1168 1270370 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -103.0542 2929442 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06987 5818624 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.0491 56054476 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05243 4446112 -115.05419 7947455 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.062 1611226 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06982 11683592 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07314 1569808 -119.0491 2131511 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -121.06475 3057800 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.03616 1751599 "Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" -123.04398 3244946 "Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True" -125.00553 3990712 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" -127.05416 1116936 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -131.04912 3993712 "Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -133.06476 1922914 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True" -134.0726 1236388 "Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False" -135.08034 111409800 "Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.08372 10984663 -137.08699 1202730 -145.06476 12709637 "Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" -146.0725 2713162 "Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.04393 3844233 "Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True" -148.05179 2501031 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05968 6654334 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -151.02109 1750528 "Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS" -161.05971 7214270 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.06752 3136184 "Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False" -163.07527 103087264 "Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" -164.07866 18667888 -165.03673 3103722 "Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS" -165.0865 1646423 "Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4" -166.04459 2713860 -167.05244 9196738 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" -179.01607 4028577 "Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S" -194.0396 72505904 -195.04282 9999388 -196.03536 4343693 -252.06877 1730040 "Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True" -325.13416 25737232 -326.13763 4317245 -327.12961 1470922 -382.15558 3003258 "Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False" - -NAME: Methabenzthiazuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1648.3 -PRECURSORMZ: 164.0401 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H11N3OS -INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -68.97929 631688 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" -69.98714 244080 -77.03852 264525 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 497256 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -80.97932 260910 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" -81.98714 868671 -84.00283 261645 -90.03382 261541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05419 1043948 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.97934 240958 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" -94.99496 581942 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -96.00276 1716976 -105.06985 873641 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -108.00275 3784398 -109.01062 1955145 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -109.99857 278518 -122.00581 999567 "Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" -134.00578 341889 "Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True" -135.01364 10130628 -136.02145 23248198 "Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" -137.02476 2320304 -138.0172 1133810 -163.03238 5217990 "Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True" -164.0401 15450225 -165.0435 1194566 -166.036 491996 - -NAME: Methiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1946.6 -PRECURSORMZ: 225.08166 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO2S -INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03853 3679844 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05419 2242575 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05419 16918664 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05753 2210680 -107.0491 5768896 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.06475 44678736 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.06806 3590627 -121.0647 2921154 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -123.02618 3293473 "Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S" -124.03404 1752501 -125.04188 2111866 "Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S" -135.08028 2710962 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -139.05748 2773885 "Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True" -151.02118 2370521 "Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True" -153.03673 83517400 "Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True" -154.03999 7618847 -155.03247 3995412 -168.06024 138484912 -169.06343 14501371 -170.05591 6941388 - -NAME: Tebuthiuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1523.2 -PRECURSORMZ: 171.08237 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H16N4OS -INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -67.05419 151446 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -70.07768 203392 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08548 521147 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.98545 221499 "Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True" -74.00585 894383 "Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True" -82.07766 217385 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08547 411034 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.01058 243275 "Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True" -85.10112 1191847 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02628 713629 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True" -88.00893 909324 -89.01674 1201514 "Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True" -97.10114 375450 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -129.0354 802892 "Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O" -156.05882 14589671 "Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True" -157.06204 980924 -158.05467 646776 -171.08237 2772215 "Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False" -172.08536 167281 - -NAME: Iprovalicarb isomer 2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2205.1 -PRECURSORMZ: 320.98029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H28N2O3 -INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 32 -72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -91.0542 11784661 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05756 1162426 -93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -98.05999 22769174 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" -99.06335 1399915 -102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" -104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" -114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" -115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" -116.07054 51045976 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" -117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.065 4640996 -119.08544 27047296 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" -120.08067 7064958 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" -133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09628 52546120 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" -135.09959 5411112 -143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" -144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" -146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" -159.12079 704241 -160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" -174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" -217.14607 609247 - -NAME: Propham -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1428.8 -PRECURSORMZ: 179.09396 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H13NO2 -INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC(=O)NC1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06057 5254457 -103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.03653 2632696 -120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.08402 1775723 -137.04703 45162664 -138.05034 3788916 -179.09396 20385250 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" -180.09726 2280362 - -NAME: Propoxur -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1588.6 -PRECURSORMZ: 166.07762 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO3 -INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 7 -81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" -82.04128 6604554 -109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" -110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" -111.03939 10433191 -137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True" -152.08307 18518418 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" - -NAME: Pyraclostrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2964.2 -PRECURSORMZ: 387.39896 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H18ClN3O4 -INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N -INCHI: -SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" -110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -132.0443 121840808 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" -133.04761 10962368 -139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True" -141.0027 1310691 -164.0705 29023748 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" -165.07382 2566806 -179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False" -193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True" -194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False" -283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True" -325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False" - -NAME: Thiobencarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1957 -PRECURSORMZ: 257.06329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H16ClNOS -INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N -INCHI: -SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -73.04769 3413076 -75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.03851 19931046 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" -100.99657 1714767 -101.07893 6874236 -118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True" -119.03987 3721500 -121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" -125.01517 52294492 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01849 3946427 -127.01216 16472240 -128.01553 1312243 -128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO" -132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True" -154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" -156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True" -224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO" -225.08673 1490780 -226.08052 3106454 -257.06329 16551845 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" -258.0669 2108335 -259.06039 5927956 - -NAME: Isoprocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1511.8 -PRECURSORMZ: 162.06744 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO2 -INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.0732 1529453 -103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" -122.06792 12611880 -136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" -137.09149 3776690 - -NAME: Linuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1954.1 -PRECURSORMZ: 248.0112 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H10Cl2N2O2 -INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N -INCHI: -SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 138 -67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -71.97602 54988 -72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -83.97602 78155 -84.09332 495011 -84.94197 156830 -85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -85.1011 1634558 -85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" -86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" -86.10443 188860 -86.98087 39777 -87.01026 102690 -87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" -89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -95.97601 35391 -96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.10112 505605 -97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" -98.03616 172516 -98.10895 87779 -98.98093 337883 -99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11674 167453 -99.97617 44418 -100.99657 51879 -101.07896 221400 -104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" -108.98388 528696 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.10111 97604 -109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" -110.10892 120370 -110.98087 181604 -111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -111.11673 567806 -111.97617 36877 -112.12454 133143 -113.13232 189833 -114.13578 35052 -121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11668 48574 -123.99477 1637774 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -124.12463 100262 -125.00257 2042900 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" -125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" -125.13237 220033 -125.99178 708136 -126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -127.01214 665113 -127.14799 228601 -128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -128.06187 72299 -129.0697 91141 -132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.01334 765757 -133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -133.96379 91411 -134.9575 1076363 -135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -135.96094 42345 -136.95456 132100 -137.02319 45013 -138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" -139.148 30899 -141.01446 56617 -141.06972 42165 -144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.06467 72377 -146.95749 45674 -147.08028 40447 -151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" -152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False" -153.06972 81551 -158.96364 510054 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" -159.97142 2886702 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" -160.9792 930459 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" -161.96841 1782710 -162.97624 397446 -163.07523 48965 -163.1481 49726 -163.96542 353824 -172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" -173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" -174.96368 176685 -182.02394 219299 -183.01305 29099 -186.95848 1299606 -187.96631 313718 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" -188.95548 857536 -189.96332 186926 -190.95245 137352 -191.9604 47830 -195.08029 44992 -197.09592 34790 -198.95735 92614 -199.99004 68767 -200.10416 41752 -201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2" -202.95348 33251 -209.08081 61783 -221.08427 44558 -223.03563 36818 -239.00398 30737 -248.0112 2075778 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" -249.01437 81828 -250.00818 1307328 -251.0116 74515 -252.00517 181091 -252.98311 32483 -258.0669 57263 -282.05035 44010 -283.048 46646 -301.01404 30635 -305.02228 45764 -447.34622 81413 - -NAME: Metobromuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1843.9 -PRECURSORMZ: 257.99976 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H11BrN2O2 -INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N -INCHI: -SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10112 274891 -88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" -90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -97.10116 81181 -104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" -118.07758 54780 -118.9313 597649 -119.03649 267143 -120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -141.01453 54888 -142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" -143.95229 77689 -144.94694 1331059 -145.95021 64352 -147.08029 182728 -148.06293 247504 -154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True" -156.94696 395936 -168.95209 1030472 -169.95987 5315114 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" -170.95 1887914 -171.95775 5272697 -172.96568 835619 -182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2" -183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" -184.95309 459024 -185.09596 63130 -185.97357 66438 -196.94698 2048888 -197.04176 67757 -197.95477 626413 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" -198.0499 67957 -198.94492 2122378 -199.95273 628910 -205.12239 53628 -208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2" -209.97867 148722 -210.96874 63647 -211.97658 172472 -227.97127 58107 -257.99976 4258880 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" -259.00308 400973 -259.99765 4177426 -261.00098 416740 - -NAME: Monolinuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1705.3 -PRECURSORMZ: 214.05022 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H11ClN2O2 -INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N -INCHI: -SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -84.09333 236042 -85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -85.10113 185716 -86.10447 117583 -88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" -89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05753 333877 -98.03618 128731 -98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11677 275919 -100.00285 437425 -100.99663 1904012 -105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.99657 293482 -117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07758 192884 -119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" -125.00259 2180260 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" -126.01041 9824004 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" -127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" -128.00742 3227433 -128.06189 130867 -129.01514 530830 -131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.01454 149823 -146.07253 306212 -148.08371 477787 -152.99745 2812478 -154.00523 986662 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" -154.99452 877413 -156.00223 293103 -161.09598 216120 -166.02911 175700 -166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2" -175.07523 149037 -191.10644 357922 -214.05022 6243574 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" -215.05338 622235 -216.04733 1995569 -217.05081 186795 -219.13779 556278 -232.21826 191915 -234.16132 103293 - -NAME: Pirimicarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1829.6 -PRECURSORMZ: 238.1422 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H18N4O2 -INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False" -69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True" -72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O" -96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" -109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" -110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" -123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" -124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" -125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True" -137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" -138.07864 9143825 -150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" -152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" -165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False" -166.09738 194250800 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" -167.10057 19252846 -193.0845 5387972 -238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" -239.14543 3816677 - -NAME: Siduron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2153.5 -PRECURSORMZ: 232.15689 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20N2O -INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: -SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -67.05419 99445 "Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -71.08549 612882 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -85.10113 824194 "Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" -92.06203 194851 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.05728 6788505 "Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06062 462636 -99.11676 168947 "Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True" -113.13238 107321 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -119.03651 117681 -135.08031 192830 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.0518 68106 -137.07086 112688 "Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True" -137.13245 79465 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -232.15689 102676 "Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False" - -NAME: Bendiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1647.1 -PRECURSORMZ: 223.08376 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H13NO4 -INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N -INCHI: -SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -79.0178 2674740 "Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O" -80.0256 3727043 -97.02838 4065354 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -108.02048 9962600 "Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False" -123.04394 7407444 "Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" -125.02327 3907762 "Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True" -126.03101 45781164 "Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False" -127.03434 2945581 -151.03885 174249984 "Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True" -152.04207 15114299 -166.06235 69684752 "Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False" -167.06564 6971254 -223.08376 4389550 "Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False" - -NAME: Bifenazate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2450.2 -PRECURSORMZ: 300.14673 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H20N2O3 -INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -75.02295 99946 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03072 185996 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 345346 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 111255 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -87.04404 102639 "Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True" -88.03073 87476 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03853 296734 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05421 266342 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -102.04636 1411034 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 153452 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 169408 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -113.03846 254164 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.06748 165613 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -115.05417 1357934 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 185896 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.0698 106168 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -126.04634 477465 -127.0541 609940 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06194 1411508 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06975 482543 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -139.05414 3288778 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.06194 1401458 -141.06975 1616778 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07765 219882 -143.08545 97682 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.06474 137566 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -150.04637 360496 -151.05415 1038556 "Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True" -152.06197 7668422 -153.06973 5684646 "Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -154.06514 1818145 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.08539 5255336 "Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" -156.08077 2787412 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -157.08392 311099 -165.06987 657926 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07764 475542 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.07298 778693 "Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False" -168.05692 2869869 -169.0647 2047825 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -170.07245 2543946 -171.08032 529917 "Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True" -179.06033 395276 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -181.07587 546105 "Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True" -182.06007 1270673 "Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True" -183.08044 2899049 "Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" -184.07567 4053838 "Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True" -185.09602 572821 "Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True" -193.07599 186727 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" -195.08038 100971 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.07562 8507207 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" -197.08345 2791030 -198.09125 877238 "Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True" -199.0865 5655238 "Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True" -199.09895 1067050 -200.08984 707770 -211.08652 1350257 "Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True" -212.08308 175521 "Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2" -213.10208 799495 "Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True" -214.10997 3395173 "Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False" -215.11333 491602 -240.08899 205444 -258.09982 7514226 -259.10315 1158708 -260.10538 93623 -300.14673 4697805 "Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False" -301.15012 821922 - -NAME: Carbofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1703.8 -PRECURSORMZ: 221.1048 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H15NO3 -INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.03859 4599846 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04644 1583061 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05425 1928751 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05427 9609444 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06995 3580796 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 4262186 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04919 2240296 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -103.05425 11398406 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06207 1216744 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 1697003 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 5784921 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -110.03628 1282573 "Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2" -115.05427 3969447 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06206 1004480 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06989 6092492 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.0777 3970483 -119.0856 2073963 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06481 17876296 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.03622 16433522 "Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False" -123.04401 14313861 "Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" -124.04746 1391550 -131.04916 21452668 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -132.0525 2448547 -135.08041 3415573 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.05194 1210396 "Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False" -145.06485 6384264 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07265 10803196 "Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08041 8954100 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" -148.05185 1528119 "Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05975 64815004 "Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -150.06306 6447718 -163.07547 2167101 "Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" -164.08327 99001672 "Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" -165.08655 10703980 - -NAME: Cycluron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1752.2 -PRECURSORMZ: 198.17252 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H22N2O -INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N -INCHI: -SMILES: CN(C)C(=O)NC1CCCCCCC1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -72.04433 6710635 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -73.02837 162125 -79.0542 142565 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07768 93334 "Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" -84.09334 97522 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" -88.06308 239941 -89.07088 3081396 "Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" -90.03378 85946 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -98.03619 215189 -98.10897 85978 "Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" -99.05523 1567624 "Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True" -100.05858 114198 -101.07092 226395 "Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True" -113.07084 532942 "Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True" -115.05417 152058 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -126.12766 787098 "Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True" -127.08649 988962 "Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True" -127.14806 111815 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -141.01454 506209 -141.06973 421907 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -154.12251 1272859 "Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True" -155.11774 367485 "Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True" -156.09326 79502 -169.13345 957905 "Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True" -170.1368 70713 -198.17252 298360 "Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False" - -NAME: Diethofencarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1966.6 -PRECURSORMZ: 267.14624 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H21NO4 -INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N -INCHI: -SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -68.04941 3142485 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -77.03852 1110005 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.03378 1743845 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" -79.04157 4317150 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N" -80.01302 3393501 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" -85.10112 1279479 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -95.0855 1314518 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.0443 35794292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -97.02835 9276915 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -106.02866 2907204 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -107.04904 1336429 "Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -122.02355 6566190 "Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2" -123.03136 4552375 "Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2" -124.03921 87851664 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" -125.04695 26789568 -126.05031 1827166 -134.0235 2611787 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -136.0392 2520894 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" -150.01849 10308320 "Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3" -151.02629 15848021 -152.07048 16005690 "Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True" -153.07826 4525894 "Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False" -154.04973 1451664 "Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3" -162.01849 1185088 "Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3" -166.08621 2129335 "Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True" -168.02904 82058472 "Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4" -169.03668 41305784 -170.04002 3300533 -178.04973 1040856 "Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True" -179.05757 4023424 -180.06532 3633918 "Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True" -180.10175 6925052 "Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True" -181.10959 2186739 "Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False" -195.05252 1707797 -196.06033 52051608 "Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True" -197.0681 53869100 -198.07138 5221829 -207.08893 4636434 -208.09672 2530356 "Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True" -225.09935 104039696 -226.10263 10941497 -238.10718 2606344 "Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True" -267.14624 73925880 "Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False" -268.1496 10954290 - -NAME: Diflubenzuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1298.9 -PRECURSORMZ: 158.03662 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9ClF2N2O2 -INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 11 -88.01186 841664 -93.01351 1108475 "Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True" -94.02132 695205 -113.01965 2460390 "Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" -114.02753 1762400 -141.01456 68786584 "Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True" -141.02559 10413919 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" -142.0179 5107510 -142.02905 689893 -157.03334 10140829 "Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False" -158.03662 757438 - -NAME: Fenobucarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1582 -PRECURSORMZ: 176.0831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H17NO2 -INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -77.03851 12413588 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 2770657 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05418 27233766 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05753 2408918 -93.06984 23636872 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07318 2415164 -103.05415 11250270 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -107.04906 13986535 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05415 3995070 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04916 2507454 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06467 219477808 "Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" -122.06789 19132906 -135.08028 2299688 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -150.10379 34745016 -151.10715 3701689 - -NAME: Dioxacarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1872.8 -PRECURSORMZ: 199.16904 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H13NO4 -INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 28 -71.08548 895415 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -73.02837 5156798 "Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True" -76.03072 1214276 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03852 3093192 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04636 1087939 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05418 1180550 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -85.10112 1315713 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.04404 684152 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -91.05419 1105777 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.02561 2237749 "Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" -93.03347 1386509 "Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -94.04128 4104931 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08548 823342 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -104.0256 3619733 "Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False" -105.03346 2695674 "Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True" -107.04908 4141914 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -120.02057 2257838 "Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False" -121.0283 55113548 "Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True" -122.03603 13049357 "Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" -123.03946 1459704 -135.04392 2120256 "Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True" -148.05171 1267145 "Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False" -149.05963 13398262 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True" -150.06299 1092220 -163.06265 574004 "Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False" -165.05456 49838276 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.06229 17349064 "Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False" -167.06552 1508898 - -NAME: Promecarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1652.7 -PRECURSORMZ: 195.117 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H17NO2 -INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03855 5389458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 4090008 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05421 21675608 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -103.0542 2566290 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06989 10299226 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04911 5100890 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.0855 27567084 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08883 3353966 -115.0542 12342703 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0575 2082300 -117.06982 7053990 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08553 1834687 "Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -121.06476 6581492 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07254 13670228 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -133.0648 4368926 "Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -135.08032 165909760 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 15962610 -149.09615 1761594 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10387 89620784 -151.10716 8557540 - -NAME: Fenoxycarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2487.8 -PRECURSORMZ: 301.13068 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO4 -INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 37 -70.07765 1755769 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08546 2658790 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.0385 11057577 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04635 2880218 "Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.06983 2285834 "Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10111 4362068 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -88.03922 140718160 "Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" -89.04253 5962824 -91.05415 2521729 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -99.11673 1655671 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -109.02835 2983939 "Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" -109.10112 3025634 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05416 17305354 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.07047 96486752 "Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True" -117.07376 5564396 -120.04428 1720574 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" -128.0619 7984453 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 15824509 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07754 3271760 -131.04901 2605722 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -135.0677 2265663 "Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" -135.11665 2562884 "Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -139.05406 2998958 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06969 7595348 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -155.06024 1440407 -157.06468 10109855 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07246 13152171 -159.07585 1627390 -168.05681 2081407 -183.08035 2168386 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -185.05962 8958082 "Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" -186.06737 60494452 -187.07071 8388385 -212.08304 2846278 "Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -255.08872 22233370 -256.0975 8685383 "Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True" -257.10028 1498082 - -NAME: Indoxacarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3019.3 -PRECURSORMZ: 527.06891 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H17ClF3N3O7 -INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N -INCHI: -SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 141 -68.99461 534984 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -75.0229 801985 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03855 676292 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03384 2076638 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" -81.01469 394429 "Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O" -83.02916 515358 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -86.0236 1072165 "Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2" -87.02295 768522 "Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" -88.03931 1742412 "Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" -89.03858 897130 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03382 936743 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -95.08553 1214775 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.1012 738796 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -104.06206 1560146 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -106.02876 3721691 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -113.03852 3197673 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.03384 6353765 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -115.05422 4144096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06202 2039473 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -120.09335 386268 "Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3" -122.06001 662275 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -122.10898 765456 "Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3" -122.99956 5191512 "Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.99477 998405 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" -124.9966 1806801 "Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2" -127.05422 1347870 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.062 2388182 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06981 1236987 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07761 969112 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" -131.08553 435741 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.04431 1548395 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" -134.02362 6956070 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -135.02682 549134 -135.0805 554868 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.00746 3343267 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" -137.01064 442518 -138.00442 1043980 -139.03096 499155 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" -140.04939 387672 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.0699 408175 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.04141 1453788 "Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O" -146.07266 410766 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -146.99956 548044 "Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True" -147.06561 617185 -148.0074 2567959 "Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False" -149.01534 16674999 "Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.01051 38160012 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.01256 6002939 -152.00752 11879960 "Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N" -152.01564 404650 -153.0108 1365042 -155.0601 546540 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -157.02841 2062293 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" -160.05048 1423102 "Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2" -162.01048 3318275 "Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True" -162.02309 434160 "Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3" -163.0309 2921033 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -164.02611 6301882 "Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True" -165.03401 7425025 "Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False" -166.02318 2415794 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" -166.03754 593597 -167.03108 2200038 -168.02107 507028 -175.02397 1700860 "Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False" -176.00235 8018320 "Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False" -177.01019 6234392 "Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True" -177.99936 3830269 "Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O" -178.02928 429869 "Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4" -179.00716 1397919 -179.02582 3824822 "Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True" -180.0211 1464808 "Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True" -181.02284 598797 -185.07088 1149448 "Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O" -188.03177 949468 "Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6" -189.0213 3160180 "Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4" -190.04738 6207542 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" -191.01846 1926241 -191.03699 572171 "Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4" -192.02101 2847916 "Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True" -193.02902 1624225 "Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False" -194.03671 1325734 "Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True" -195.02081 1074764 "Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True" -203.01883 36459584 "Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" -204.0221 6095560 -205.01642 2622322 -206.0004 1884560 "Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True" -207.02081 7563582 "Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True" -208.02388 1057081 -209.01781 2273758 "Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2" -216.99251 839824 "Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False" -218.04245 27265702 "Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" -219.03204 9909647 "Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5" -220.03467 1044615 -221.0291 3906336 "Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False" -221.04759 1588212 "Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O" -222.03171 3975402 "Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True" -223.01553 2001374 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True" -224.02862 1370069 "Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2" -230.99562 1142842 "Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2" -232.00351 13046395 "Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False" -233.00546 2611990 -234.00055 3984319 "Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4" -235.04509 9967069 "Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False" -236.04768 1775063 -237.04246 755503 -238.02618 751260 "Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True" -245.05328 1847239 -248.0109 1674337 "Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3" -248.98862 383979 "Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4" -250.02661 655709 "Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True" -252.04179 430593 "Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True" -259.99835 943565 "Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False" -261.04822 1063463 "Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True" -261.99545 611612 "Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5" -262.03207 396742 "Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True" -263.02188 2271992 "Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True" -264.02966 15966383 "Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False" -265.01987 714166 "Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4" -265.03754 3392924 -266.0267 4981454 "Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5" -266.99908 783587 "Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5" -278.06351 779103 "Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4" -279.05914 1286307 "Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True" -289.04303 4372278 "Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True" -290.04575 493354 -321.0693 4941843 "Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5" -322.07318 588946 -357.04806 474871 "Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3" -366.03793 3767676 "Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7" -367.04187 717367 -368.03458 1121896 -424.04294 459488 "Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5" -468.05713 2012242 "Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True" -469.06088 421565 -470.05493 611706 "Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6" -499.07523 4223521 -500.07913 956473 -501.0719 1360289 -527.06891 2237542 "Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True" -528.07196 522505 -529.06592 697506 - -NAME: Iprovalicarb isomer 1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2168.3 -PRECURSORMZ: 320.98038 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H28N2O3 -INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -72.08074 14519205 "Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -73.08411 697146 -77.03855 1837176 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04641 742947 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05423 695481 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05422 14242220 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05756 1252655 -93.06991 2146614 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -98.06003 28330892 "Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" -99.06335 1647170 -102.04642 772286 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.0542 1188774 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" -104.06201 1082611 "Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06988 815744 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" -114.12777 1750228 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" -115.05428 5741236 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -115.08665 743835 "Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" -116.07058 63979284 "Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" -117.06981 14891238 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06505 5768904 -119.08548 32577108 "Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" -120.08071 8414821 "Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" -133.08855 778963 "Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09634 64237244 "Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" -135.09962 6608832 -143.08147 1694330 "Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" -144.06549 743789 "Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" -146.05998 3150845 "Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -158.11757 6384783 "Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" -159.12086 866015 -160.07564 925321 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" -174.09135 1944117 "Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -202.12257 1851965 "Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" -217.14609 684693 - -NAME: Ametryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1892 -PRECURSORMZ: 227.1199 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H17N5S -INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -68.02433 9808235 "Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.0447 4078254 "Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -71.06036 3759593 "Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" -74.00588 3833089 "Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -84.9855 5145961 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -85.10119 1885945 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -93.01962 2618563 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -94.04 6076424 "Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True" -95.03523 1799436 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" -95.08554 1709399 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.05562 9752288 "Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.07609 2119226 "Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True" -97.1012 1281999 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.53622 6570441 -99.00115 3492720 "Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00895 2233796 -102.01203 1403994 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -110.0713 3731134 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.05395 9167422 -112.06174 1730160 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" -116.0277 2250302 "Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -117.04807 6287110 "Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True" -122.07124 10020911 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" -123.06644 3065939 "Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" -127.00727 2391524 "Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -128.02766 4312759 "Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -136.08691 1872683 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" -137.08215 2509885 "Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" -138.07742 7687838 "Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08522 3917580 -140.09297 1770742 "Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" -141.02287 1683334 "Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04338 6155572 "Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True" -144.05907 1841127 "Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True" -152.02768 2076616 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" -152.09306 8828590 "Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -153.02289 1943011 "Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True" -153.1134 1270656 "Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True" -155.03853 17006082 "Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" -156.03374 6285249 "Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.04167 6153612 -166.10879 2167673 "Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True" -168.088 1748061 "Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS" -169.05429 7990112 "Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04948 50233000 "Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.06981 10662595 "Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" -172.04526 2664676 -181.13219 2167730 -182.04959 1668567 "Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -184.06522 25295068 "Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.07297 40896188 -186.07631 4035499 -187.06874 1815347 -194.14006 2668936 "Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5" -196.06517 1701454 "Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" -199.08858 3224344 -210.08073 2327735 "Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S" -212.09642 86638008 "Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True" -213.09966 7856254 -214.09215 4013275 -224.15065 1275124 -226.11214 9716749 "Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S" -227.11986 118700784 "Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False" -228.12334 13148933 -229.11568 5594496 - -NAME: Azoxystrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3076.1 -PRECURSORMZ: 403.11612 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H17N3O5 -INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N -INCHI: -SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -75.02294 2466661 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 2049972 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -83.08547 1249187 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -89.03854 2287948 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.0464 924740 "Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -95.0855 1271423 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.03373 1162158 "Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True" -103.05418 1010422 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06196 932925 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06987 978842 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -114.03381 1308682 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -115.0542 907024 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04939 1027203 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -128.04935 1014312 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -129.04462 2786119 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.03984 2875410 -133.02832 2291071 "Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2" -133.10109 2413037 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -144.04436 1735877 "Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True" -145.02834 2750068 "Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2" -147.04398 1037474 "Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True" -147.11668 1044047 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -156.04422 1568908 "Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True" -171.05507 900727 "Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True" -172.03918 7931940 "Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True" -173.04269 970708 -176.04671 1090601 "Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False" -187.05011 1025108 "Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True" -191.07014 4876508 "Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True" -195.05528 904446 "Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O" -200.03412 1194517 "Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True" -201.04196 973990 "Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False" -210.04224 1336629 "Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5" -216.06543 1954735 "Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True" -229.06074 3743143 "Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True" -253.06059 3674686 "Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True" -272.0817 890855 -273.06576 2007506 "Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True" -288.07666 1016603 "Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True" -300.07663 7335414 "Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True" -301.0853 4271009 -312.07681 1148153 "Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True" -314.0921 2453426 "Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True" -328.07147 7575222 "Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True" -329.07947 4181228 -330.08286 3101242 -340.07129 858711 "Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True" -344.1029 82633208 "Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True" -345.10632 24169088 -346.10928 3387674 -356.06644 1764249 "Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True" -359.09009 1066460 "Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False" -360.09766 10727462 "Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True" -361.10132 2342812 -372.09781 9837391 "Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True" -373.10117 2189120 -388.09259 21474178 "Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True" -389.0961 4750262 -403.11612 1865863 "Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False" - -NAME: Benalaxyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2388.6 -PRECURSORMZ: 325.16748 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H23NO3 -INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05426 53594916 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05759 4553482 -103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.0651 8048281 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" -148.11203 242091696 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" -149.11537 26461248 -162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" -174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -176.10707 61905332 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" -177.11034 7250766 -202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" -204.10211 29720764 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" -205.10539 3782631 -206.11768 51674160 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" -207.12549 27718816 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" -208.12889 3976375 -234.11256 24516968 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" -235.11583 3156373 -239.13057 2606493 -266.15402 25079834 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" -267.15729 5023788 -293.14099 8124682 -325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False" - -NAME: Benzoximate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1925.6 -PRECURSORMZ: 344.98682 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H18ClNO5 -INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N -INCHI: -SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 35 -75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" -115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3" -125.98657 190933 -126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4" -127.98357 108224 -140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" -142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" -142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl" -143.00711 114246 -143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" -154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO" -154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True" -155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" -155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False" -156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl" -169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2" -170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2" -179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5" -183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" -184.99551 323424 -185.98914 841734 -194.99594 192031 -196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4" -197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False" -197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3" -199.01553 8251376 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" -200.01884 840337 -201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" -202.01592 292766 -213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False" -291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5" - -NAME: Boscalid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2830.2 -PRECURSORMZ: 342.03207 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12Cl2N2O -INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 46 -76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" -84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" -95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -111.11678 1579215 -111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" -112.99812 5925957 -113.99184 16379348 -114.04636 1426646 -115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" -138.04636 2105353 -139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.98964 132083136 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" -140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -140.99293 8896231 -141.98671 40299688 -142.99008 1800805 -150.04628 1338520 -152.06192 1795807 -164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N" -166.06508 15334133 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" -167.07283 19326010 -168.07613 2184450 -201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False" -202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True" -203.03085 2278382 -204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" -205.0369 1603450 -206.03064 4100392 -230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True" -231.03989 1716098 -232.03372 2693833 -271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True" -305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O" -307.06305 18464352 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" -308.06641 3455549 -309.06009 5247268 -325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2" -327.02606 2646276 -342.03207 60513996 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" -343.03546 12110831 -344.02899 39416760 -345.03244 6461329 -346.02585 4806558 - -NAME: Butafenacil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2741.7 -PRECURSORMZ: 474.08041 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H18ClF3N2O6 -INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True" -123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" -179.98451 107604368 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" -180.98781 9480369 -181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" -182.98496 3204502 -196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" -331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" -332.0123 40438952 -333.00571 93260048 -334.00922 12213344 - -NAME: Carbetamide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2009.3 -PRECURSORMZ: 236.11537 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H16N2O3 -INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N -INCHI: -SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -71.08548 423636 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.08071 1121773 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -74.05999 560945 "Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True" -77.03852 1769406 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04163 4604632 "Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04943 3792902 "Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -93.05727 10387390 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06061 726705 -106.06508 1088479 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -119.03651 36487572 -120.04418 8339605 "Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True" -121.06462 1033952 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -132.04425 397155 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" -137.04704 503329 -165.07835 913559 "Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False" -236.11537 863660 "Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False" - -NAME: Carfentrazone-ethyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2335.6 -PRECURSORMZ: 411.03686 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H14Cl2F3N3O3 -INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 83 -92.03083 2989349 "Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -100.0184 2880284 -107.0294 7356293 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" -108.02464 2271625 -114.03411 2044626 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -120.03726 4677524 "Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True" -121.03249 2838956 -132.02472 6766765 "Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN" -133.0325 5751414 "Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3" -134.04034 20300992 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" -135.0437 3240649 -140.99048 5464409 "Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True" -141.98579 2634195 "Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True" -143.00621 4396816 "Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True" -146.05295 1797738 "Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3" -148.03087 3884962 -149.0031 2127424 "Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2" -150.03536 2391859 "Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO" -151.01921 1999321 "Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2" -153.9984 2180890 "Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3" -156.00136 3683077 "Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True" -157.99846 2304854 "Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2" -168.00153 11854331 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" -169.00922 7277784 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" -169.9985 5966918 "Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2" -171.00629 4450250 "Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O" -183.99648 2842007 "Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" -186.0121 2117884 "Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" -194.9886 1847610 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" -195.99648 2907305 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" -197.00421 3954684 "Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2" -211.00743 1882578 "Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" -220.99178 1833613 -222.98349 2975696 "Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O" -233.0163 1853116 "Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO" -234.02422 2180042 "Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O" -240.03397 7686234 "Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True" -240.99802 6146740 "Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F" -242.03098 3447396 "Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N" -242.99516 2353624 -252.03424 2224340 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" -254.04965 4296016 -262.01852 5180725 "Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True" -268.99286 3077011 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" -272.04721 4687647 "Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True" -280.02911 3772010 "Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" -282.0253 2701175 -284.04031 2546471 -288.01071 2058602 "Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" -290.03091 53820300 "Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" -291.03452 5961073 -292.02795 19981580 -293.03131 2331669 -302.03116 7990076 "Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" -303.03906 9509821 "Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" -304.04721 7238344 -305.03616 3531345 "Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2" -306.04404 2830982 -310.01971 97518968 "Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO" -311.0231 13170702 -312.05963 172367152 "Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2" -313.0632 23141854 -314.06525 2795640 -330.02597 86525896 "Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True" -331.02948 11676124 -332.02289 26262102 -333.0264 3721159 -340.09131 77820152 "Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True" -341.09482 12365507 -342.1069 2955619 "Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True" -345.99649 7844934 "Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" -348.03662 17396120 "Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True" -349.03992 2433583 -350.03354 4801747 -366.00275 3137490 "Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True" -368 1942974 -375.06021 12855928 -376.06799 34141896 "Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True" -377.07153 9142426 -378.06482 10322802 -392.03836 2315317 "Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True" -411.03686 7314684 "Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False" -413.03375 4684688 - -NAME: Fenhexamid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2416.6 -PRECURSORMZ: 301.06299 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H17Cl2NO2 -INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -67.05418 315712 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.06982 1262124 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -78.04639 365633 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 204412 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.01305 309238 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" -81.06986 479257 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08547 566239 "Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" -84.98392 190844 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.9632 132537 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -95.0855 190292 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10114 12747316 "Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" -98.10448 973926 -111.11678 283649 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -111.99484 169272 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" -113.00259 953304 "Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO" -114.01045 184618 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" -114.05494 196644 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" -114.06747 175104 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.99965 383057 -115.05417 257880 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -131.08545 144666 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -140.99748 213133 "Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False" -143.01329 156905 "Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False" -147.08028 133592 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -147.97139 486390 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" -149.02322 131728 -149.96851 347678 -175.9664 820653 "Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True" -176.9742 9400059 "Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False" -177.97751 1200199 -178.97119 6204536 "Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl" -179.97453 464452 -180.96822 983550 -202.95342 140610 -210.03159 138444 "Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True" -246.00815 240787 "Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True" -248.00539 215701 "Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N" -265.08597 156099 -266.09409 5561026 "Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True" -267.09729 854587 -268.09103 1699304 -269.09451 212357 -301.06299 2102136 "Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False" -302.06625 296305 -303.05997 1279968 -305.0571 217502 -337.25253 208277 - -NAME: Flutolanil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2130 -PRECURSORMZ: 323.11285 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H16F3NO2 -INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -95.02916 5222054 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" -125.01975 11195419 "Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" -126.02751 4393175 -145.02596 124939176 "Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" -146.02924 8807805 -173.02095 416693760 "Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True" -174.02414 35173332 -261.05972 4891064 -281.06586 119870648 -282.06924 17782550 -323.11285 45159680 "Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False" -324.11627 7379946 - -NAME: Furalaxyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2065 -PRECURSORMZ: 301.13083 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO4 -INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -67.0178 1723325 "Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True" -77.03854 5660114 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 4654814 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05422 3324884 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -94.0288 2139984 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" -95.01271 165888592 "Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True" -95.04908 4034548 "Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.01599 9070351 -103.05417 4310052 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 4528006 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -115.05416 1748943 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05722 8846179 "Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.065 1805347 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -120.0807 2435683 "Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -122.05994 1934632 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -128.06195 1886376 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.06508 4032748 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07289 8212096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08067 12532967 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -146.09633 23110126 "Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.09969 2591270 -152.0705 36897056 "Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2" -153.07381 3222850 -180.06541 3339126 "Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True" -186.09129 3785484 "Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True" -198.09126 2829065 "Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True" -206.11754 6172222 "Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" -214.08615 8130932 "Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True" -215.09428 1803418 -224.1069 6064689 "Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" -225.11479 17137668 "Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False" -226.11801 3498700 -240.10178 1803909 "Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True" -241.10977 3925816 -242.11732 84687088 "Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True" -243.1208 13735895 -269.10446 15409011 -270.10803 2256730 -272.12784 2147333 "Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True" -283.12021 5795785 -301.13083 3445092 "Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False" - -NAME: Kresoxim-methyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2211.3 -PRECURSORMZ: 283.116 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H19NO4 -INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N -INCHI: -SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.03858 12785022 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 3571898 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05424 6095619 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.03858 39026684 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04644 10320717 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05424 19713578 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05759 2260997 -103.05422 4084599 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06203 3519607 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06992 7965302 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04916 6797017 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.04175 7662310 "Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N" -116.04947 197376816 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.05718 36808380 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -118.06502 21245882 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04909 6188069 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -130.06519 29361994 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07294 95346096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08067 57074132 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08402 5461275 -143.03659 4490311 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" -146.06 15214867 "Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True" -162.09134 7388268 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" -175.06282 3245104 "Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" -194.0965 2935367 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -206.08124 54662560 "Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True" -207.08458 6008660 -222.09142 2183536 "Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True" -282.11252 9046595 "Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True" - -NAME: Mepanipyrim -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2096.6 -PRECURSORMZ: 223.10979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H13N3 -INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N -INCHI: -SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -77.03848 5661710 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04155 6049828 "Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -110.54695 6425300 -181.07573 7246277 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" -206.07114 8287378 "Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3" -207.07892 50273088 -208.08672 15847723 "Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True" -220.08693 22629468 "Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3" -221.09474 75833680 -222.10222 539633280 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" -223.10979 114378392 -224.11314 15935592 - -NAME: Mepronil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2296.4 -PRECURSORMZ: 269.14062 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO2 -INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -89.03848 7540917 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04636 5762414 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05412 137469840 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05744 10381746 -118.06501 4543004 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.049 351015808 "Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True" -120.05224 24896342 -209.08339 6233174 -210.06729 83580528 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" -211.0706 10648527 -227.09376 41167596 -228.097 5025446 -269.14062 70439304 "Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False" -270.14395 12407774 - -NAME: Metalaxyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1906.8 -PRECURSORMZ: 279.14627 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H21NO4 -INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 97 -67.05415 771076 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.04942 398100 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -69.06979 2245802 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07765 1773012 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08546 6356936 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.08068 8960786 "Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -77.03848 4372800 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04635 417013 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05415 4274044 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05747 437720 -81.06982 883297 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07764 611856 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08543 1503266 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.0807 2853819 "Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -85.1011 7951124 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.10442 1265098 -89.0385 498041 "Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05416 4054940 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06197 421377 "Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -93.06981 624388 "Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08547 780305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.05998 5638992 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" -99.11678 2043685 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.04627 439098 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05412 3446106 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0619 932192 "Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06979 5336214 "Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.0731 860614 -111.11669 992654 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.1245 495493 -113.13229 1136011 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -114.09128 792773 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" -115.0541 1175477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04933 940675 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.05716 7841214 "Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06493 3353342 "Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.08542 3184780 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08065 3610418 "Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.10103 4544804 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -124.11198 738170 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" -125.13235 444195 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -126.12759 3086190 "Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N" -127.148 1515936 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -128.06186 1250718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 646195 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.08615 13139966 "Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2" -131.07282 7020460 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08061 20600808 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08394 3044672 -134.09622 605022 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -141.16367 419499 "Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21" -142.12256 507612 "Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO" -144.08063 2151072 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -144.13818 5670412 "Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO" -145.08844 3157530 "Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" -145.1414 486315 -146.09624 19562730 "Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.104 3126748 "Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" -148.11185 7596170 "Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" -149.09595 2053932 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" -153.12717 696551 "Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O" -156.0806 593934 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -158.08102 1609695 "Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3" -160.11191 33781196 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" -161.11525 3387638 -162.12752 10841698 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" -163.09897 3116548 "Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" -172.11186 1399410 "Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N" -173.11975 823108 "Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3" -174.09122 8416312 "Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -175.0946 1173255 -181.08557 412678 "Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3" -189.0908 379140 "Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2" -189.11456 427644 "Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False" -190.12242 16487611 "Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True" -191.1257 2065948 -192.13803 13798303 "Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" -193.1414 2063304 -195.11705 890718 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -198.14867 410275 "Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2" -202.08604 7526020 "Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" -203.08934 849353 -204.10204 428773 "Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True" -206.11742 25900726 "Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" -207.12065 1845016 -217.10959 1271715 "Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False" -220.13304 10908959 "Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" -231.12523 1057054 -232.12851 511815 -234.11226 8446854 "Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" -235.11552 1353586 -247.11998 1411319 -249.13573 2827348 -266.211 350558 -268.22681 587317 -277.17957 943727 -279.14627 920666 "Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False" - -NAME: Myclobutanil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2197.7 -PRECURSORMZ: 288.11359 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17ClN4 -INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 70 -67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03995 7425222 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 2551516 -89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.01853 1658755 -127.01221 6991392 -128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07759 670450 -136.00742 1260442 -137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.01851 1556720 -139.01221 3999783 -140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" -141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 1093221 -143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" -149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.01045 32701960 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" -151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" -152.03859 30460868 -153.04193 3772260 -154.03566 6962086 -155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -163.01825 8436625 -164.026 9636127 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" -165.01537 3981659 -165.02953 1337405 -166.02313 3174668 -167.07288 728301 -170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True" -171.10411 3145556 -176.03871 3654913 -177.03401 1250622 -178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" -179.02441 64768152 -179.06207 19659202 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" -180.0277 7309216 -181.02135 21176028 -181.05907 6404916 -182.02467 2366087 -182.06247 814643 -184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True" -191.04959 689840 -192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True" -206.07307 7049906 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" -207.07628 809241 -208.06995 2040189 -218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" -219.08092 2120840 -220.08389 665818 -245.05876 13485711 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" -246.06206 1734494 -247.05577 4295750 -288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False" - -NAME: Oxadixyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2295.7 -PRECURSORMZ: 278.12595 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18N2O4 -INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 53 -69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05418 14251144 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.0575 2244859 -93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" -102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06986 10250152 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.07317 2086755 -111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.0651 7673890 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -120.05232 11488664 -128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08403 5657732 -134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True" -146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True" -147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False" -148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True" -159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True" -160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" -161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True" -162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" -163.09906 9484442 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" -164.10254 2538291 -165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3" -167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3" -168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" -180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3" -182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO" -192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" -206.10471 492709 -209.01163 349743 -210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" -211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4" -228.09721 797010 -233.09195 6278266 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" -278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False" - -NAME: Picoxystrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2105.4 -PRECURSORMZ: 367.1023 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H16F3NO4 -INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N -INCHI: -SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 61 -75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -93.02094 1731268 -102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.05753 4204220 -105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -114.04632 2434117 -115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05752 7919551 -117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" -119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True" -127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False" -128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" -130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False" -131.04907 26983126 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05238 3784774 -133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True" -135.02893 2636268 -143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" -144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True" -145.06473 159753008 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -146.06805 21593294 -146.07242 40491364 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False" -147.07585 5120249 -147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" -157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" -158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" -161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" -172.0518 20046408 -173.05965 37334512 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" -174.063 5367039 -177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True" -189.05454 24535516 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" -190.05778 3239694 -204.07812 28421564 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" -205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True" -234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2" -247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3" -248.06845 2100836 -256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO" -266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True" -275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False" -276.06357 5683552 -292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True" -303.05005 65795372 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" -304.05344 10952092 -306.07373 1680585 "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True" -316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True" -320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True" -335.07614 78578832 -336.07941 13873252 - -NAME: Piperonyl butoxide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2431.9 -PRECURSORMZ: 338.20828 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H30O5 -INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 37 -77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True" -91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -118.07756 34006672 -119.08542 42684624 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" -120.08876 4007436 -129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True" -131.04904 38356528 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05238 4272917 -133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" -135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True" -135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True" -136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False" -145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True" -146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False" -147.08028 37996860 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" -148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False" -149.05957 69723600 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" -150.0629 6700390 -161.05957 43727944 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" -162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False" -163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True" -164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False" -165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True" -175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True" -176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" -177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" -178.09392 10456736 -191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" -193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" - -NAME: Prometon -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1691.2 -PRECURSORMZ: 225.15822 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5O -INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -68.02428 2751624 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" -69.04466 3023601 "Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -69.06982 3461157 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07766 1132808 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -82.03992 976039 "Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True" -83.0603 5070169 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.04434 2236411 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" -84.09331 1905358 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -86.0348 1494627 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -94.03992 2474922 -95.02392 1317086 "Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O" -95.08546 1031009 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10114 760159 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -97.55541 4614178 -98.07116 1062604 -99.06643 1358655 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05044 5048070 "Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -101.07087 1970438 "Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O" -109.03963 1267097 "Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O" -110.07121 6065328 "Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.05386 10663729 -112.05042 14114718 "Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" -113.05373 766483 -125.04566 2500833 "Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" -126.06604 7498278 "Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" -127.06126 1491442 "Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True" -136.05043 4338152 "Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O" -140.05655 3208977 "Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" -141.06436 12512639 -142.07219 993906 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07695 10450584 "Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" -154.07194 1025389 -155.08 5296018 -166.07234 1408358 "Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" -168.08786 73700896 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" -169.10817 11117154 "Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True" -180.08786 3734828 "Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O" -182.10362 5242794 "Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" -183.11137 45775268 -184.11462 4015244 -194.10358 1547560 "Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" -208.11917 1591794 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" -210.13475 60775824 "Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" -211.13792 7628588 -224.15044 6317938 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" -225.15822 34927512 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" -226.16138 4281480 - -NAME: Pyracarbolid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2019.9 -PRECURSORMZ: 217.10979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H15NO2 -INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -77.03856 3917021 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05422 8946827 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -83.04912 9052159 "Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True" -97.02841 32641360 "Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True" -97.0648 4010509 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -107.04912 23107798 "Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -125.05966 209932592 "Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True" -126.06287 15527146 -200.08316 4349250 -217.10979 13746689 "Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False" - -NAME: Pyrimethanil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1769.7 -PRECURSORMZ: 199.10992 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H13N3 -INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -77.03851 6917426 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04161 7067286 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04941 4758966 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -118.05241 4881936 "Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False" -156.06802 5442062 "Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" -157.07593 6352328 "Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" -182.07121 4998301 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" -183.07904 18841738 -184.0869 7320156 "Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True" -197.09485 12245212 -198.10246 463726176 "Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3" -199.10992 118485328 "Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False" -200.11342 13797146 - -NAME: Pyriproxyfen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2557.7 -PRECURSORMZ: 227.10194 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H19NO3 -INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N -INCHI: -SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -77.03853 12218802 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03381 30040410 "Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True" -91.05421 4334393 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -96.04433 71901920 "Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True" -97.04771 3934567 -97.10114 4101759 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -108.04433 8009188 "Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True" -115.05418 13444807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -118.065 3962260 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -128.06197 10594038 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 17224908 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.07562 390083008 "Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.07886 35430156 -141.06972 4588901 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -157.06473 6020804 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07248 5055606 -185.05966 11054870 "Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" -186.06741 15058622 -197.09601 9038012 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -226.09866 33798860 "Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False" -227.10194 5443980 - -NAME: Quinoxyfen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2403.2 -PRECURSORMZ: 306.99536 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H8Cl2FNO -INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -71.08535 3690320 -75.02278 3871532 "Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -83.04893 7475662 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -83.08531 9634577 -84.09316 5193550 -90.52194 4003744 -98.01487 11763705 -99.02267 8747314 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98373 3732242 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -112.04707 9610601 -114.03354 4868726 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -119.08525 16197961 -124.01791 5321805 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" -130.0576 18882054 -132.98357 16983532 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99133 4908878 -134.98061 6085901 -136.01297 4568482 -147.06477 9921253 -161.00224 23929276 "Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False" -162.99937 7232312 "Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F" -168.96019 7129829 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" -170.95718 5383302 -181.04431 8330200 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" -182.05223 5141030 -195.97105 6089922 "Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True" -197.96817 3776264 -208.05524 20631402 "Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN" -209.06306 8008645 -236.0501 8847499 "Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True" -237.0578 349800608 -238.06108 55286884 -239.06459 3858008 -271.01874 38827492 -272.02661 143817152 "Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True" -273.02982 34825972 -274.02362 45996124 -275.02686 7083212 -306.99536 52685308 "Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False" -307.99881 9384550 -308.99237 33495866 -309.99588 4949194 -310.9892 4556004 - -NAME: Triadimefon -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1987.9 -PRECURSORMZ: 293.09201 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16ClN3O2 -INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -69.0698 1111708 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.03993 3578126 "Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -72.98389 2018372 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -75.02289 4509864 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -82.03992 4331602 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -85.0647 1211007 "Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True" -85.10111 1192896 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -90.03378 893639 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -98.9995 10137261 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.00732 2389553 -100.9966 3175428 -102.0044 813722 -110.0348 9071550 "Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" -110.99942 4061353 "Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.99646 1324681 -118.05241 892837 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -125.01516 2088936 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.01041 3333168 "Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN" -126.99438 14433380 "Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00217 21751192 "Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -128.99136 6179512 -129.00554 1921449 -129.99927 6730274 -131.08539 647877 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -138.01036 1247783 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" -138.99438 6660464 "Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 3023264 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -140.00693 790928 -140.99138 2428412 -144.05545 785409 "Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3" -153.02124 2952232 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -154.00525 2240945 "Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True" -154.09735 1305613 "Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True" -155.01819 1224395 -156.00227 835126 "Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13" -166.00534 1217571 "Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True" -172.05035 4324536 "Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True" -173.0583 1008394 "Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False" -174.06609 1254813 "Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True" -180.03217 12462942 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" -181.01613 26446568 "Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" -182.02908 6648468 -183.01324 8108028 -184.01648 818744 -208.02708 64727580 "Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" -209.03032 7561306 -210.024 20549652 -211.02725 2310860 -236.02193 3909898 "Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True" -238.01897 1212142 "Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3" -258.1236 1083963 "Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True" - -NAME: Trifloxystrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2399 -PRECURSORMZ: 378.11429 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H19F3N2O4 -INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N -INCHI: -SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -76.03077 2349120 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 3529780 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.0386 27915740 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04646 9030304 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -95.0292 2826183 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" -102.04642 1818823 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05426 6413380 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04949 5908103 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06995 4269123 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -114.02768 1992198 -115.05432 5094566 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04951 159353312 "Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" -117.05725 31307394 "Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" -118.06508 21118198 "Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True" -119.04916 8297934 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -125.01978 6490344 "Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" -126.02753 2362859 -127.03541 2791006 "Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True" -130.06522 32987810 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07297 94519544 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.04437 8298506 "Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" -132.08072 37190452 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.02596 3433208 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" -133.08406 5287977 -143.03664 3247888 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" -145.026 37873796 "Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" -146.06004 27890482 "Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -147.0634 2722816 -151.0354 6957766 "Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2" -152.03066 2688241 "Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N" -154.04631 2096854 "Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N" -162.05501 20077948 "Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True" -163.05827 2185726 -171.04164 3095879 "Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3" -172.0369 6809738 "Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True" -173.03223 6901336 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" -174.05248 2669654 -175.0629 3863025 "Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" -186.0526 40954568 "Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" -187.05591 5598345 -190.0499 50615364 "Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True" -191.05321 5328972 -198.0726 6824030 "Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True" -222.07617 18071806 "Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True" -223.07939 2056080 -317.08978 1625869 "Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True" -377.11093 3375252 "Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True" - -NAME: Zoxamide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2453.9 -PRECURSORMZ: 302.05176 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16Cl3NO2 -INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -71.08549 4894130 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -83.08546 2463866 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10114 6136617 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03851 10426542 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -97.10114 2379100 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.99954 2727276 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -122.99947 21819862 "Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -124.00735 7248337 -124.99656 7716950 -132.9605 2578469 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -152.00223 2575326 "Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False" -158.9762 23522288 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97955 2710254 -160.97324 14921559 -162.97024 2435100 -185.98726 3672400 "Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N" -186.97118 225511120 "Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True" -187.97441 22084182 -188.96802 144975712 -189.97128 13345054 -190.96501 23660854 -242.01321 2881578 "Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True" -258.04462 61431764 "Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True" -259.04797 7882094 -260.04159 39665400 "Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO" -261.04489 4999478 -262.0386 6661878 - -NAME: Secbumeton -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1805 -PRECURSORMZ: 225.15822 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5O -INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -68.02428 2536474 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.00827 3625503 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" -69.0698 3785026 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -83.0603 4367641 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -85.07596 5908666 "Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -90.5476 2567741 -94.03992 3164756 -96.05552 1798457 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03958 2743575 "Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True" -98.0348 1311716 "Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True" -100.05043 3726060 "Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True" -101.07088 3852229 "Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True" -111.05384 3881451 -112.05041 11375411 "Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" -122.07112 3966912 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True" -126.06602 5059724 "Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" -128.08166 2311864 "Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" -136.08681 1428437 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" -139.06131 3973089 "Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True" -140.08171 2328227 "Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True" -141.06435 4352568 -153.07692 1193145 "Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" -154.07214 15433577 "Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" -155.0755 1336012 -166.07227 2575524 "Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" -167.09264 1201472 "Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" -168.08791 8918757 "Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" -169.09564 30957818 -170.09901 3806603 -180.08788 1459704 "Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True" -182.10356 2942981 "Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" -194.10364 2253251 "Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" -196.11914 107096280 "Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True" -197.12239 16705590 -210.13474 29017862 "Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" -211.13794 3186907 -224.15036 1578477 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" -225.15822 5872890 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False" - -NAME: Fenazaquin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2559 -PRECURSORMZ: 291.1489 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H22N2O -INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -91.05424 29796178 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -103.05421 9813370 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.0699 7373558 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.05423 23424368 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06204 7080676 "Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06983 99141440 "Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07314 13615038 -128.062 12843312 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06981 18470830 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07768 15199084 -131.08551 15254890 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -143.08568 5312696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.03969 5917826 "Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True" -145.10114 482621536 "Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.0473 8142022 -146.10434 65757656 -147.05507 7510350 "Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True" -160.1246 89941752 "Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False" -161.12795 11839840 - -NAME: Spiroxamine_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1859.1 -PRECURSORMZ: 296.25861 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H35NO2 -INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 8 -72.08073 17986270 "Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -84.08079 1907223 "Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -98.09646 2189047 "Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" -100.11201 89679136 "Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -101.11532 5341148 -126.12765 8918089 "Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -144.13825 3147086 "Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" -198.14877 2667614 "Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" - -NAME: Spiroxamine_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1907.2 -PRECURSORMZ: 283.24594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H35NO2 -INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -70.07771 1247348 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08553 4438380 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.08075 21681590 "Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -84.08082 2702855 "Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -85.10118 5379790 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -86.0964 1119075 "Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True" -98.06005 1898973 "Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True" -100.11203 108052168 "Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -101.1154 7179882 -115.05421 1144964 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -126.12769 10329190 "Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -127.13104 1127004 -134.09638 1242509 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -144.08075 2208945 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -144.13828 3677776 "Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" -198.14885 3092894 "Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" -231.12546 1844877 - -NAME: Amitraz -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2563.6 -PRECURSORMZ: 293.18842 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H23N3 -INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -77.03853 11607512 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 3381960 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 11829517 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05753 1057981 -89.03851 1668980 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05421 7738122 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06988 1955324 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -102.04637 1256329 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 10678335 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.062 2496212 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06987 6488164 "Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.06508 40154944 "Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True" -107.06845 4356810 -115.05421 1151959 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04944 2413715 "Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" -117.05724 24576690 "Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" -118.0776 28662476 -119.08104 3739030 -120.08071 35937676 "Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True" -121.08849 68741432 "Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False" -122.09184 6032280 -130.06511 11820231 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07291 27909958 "Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False" -132.08066 103503696 "Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True" -133.084 13301065 -134.09628 3450954 "Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True" -144.08072 3276743 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.07594 6188317 "Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True" -146.09634 5274995 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" -147.09152 92532976 "Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True" -148.09486 9753271 -161.10727 32238742 "Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True" -162.11499 83085216 -163.11838 12535005 -173.10735 1486529 "Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2" -188.11812 2114602 "Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True" -235.13565 2382583 -236.14351 2829296 "Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N" -251.15424 1533619 "Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2" -278.16504 2814606 "Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True" -293.18842 24218958 "Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False" -294.19205 5052510 - -NAME: Tebufenpyrad -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2493.5 -PRECURSORMZ: 333.16003 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24ClN3O -INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -77.03853 2877176 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05422 2512908 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -87.99484 4861388 "Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True" -89.03854 3264413 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -89.99192 2873234 -91.05421 22371154 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05753 2301532 -93.0699 3418672 "Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -102.0105 3291047 "Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True" -103.05419 4268392 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06199 3615081 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06987 5529640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08545 2127991 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05418 14258487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 5879878 "Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.02132 8892781 "Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True" -117.0698 27745264 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.0731 4349384 -119.01841 2942055 -119.0855 8165821 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -128.06195 6287362 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 5933126 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07758 3589078 -131.08546 44846744 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.08881 12037016 -133.05216 4645752 "Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True" -137.07089 23555546 "Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True" -137.54066 8103763 -138.0742 3011482 -138.5392 2579362 -143.03706 4181064 "Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True" -144.04482 2473391 "Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False" -144.54854 4239772 -145.05261 47529640 "Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True" -145.547 2614779 -146.0511 4441021 "Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3" -146.09631 15292979 "Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True" -146.54582 2953878 -147.04968 18922556 -147.11673 12873837 "Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.05313 1843369 -154.01645 1839312 "Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3" -156.00835 2526016 -157.01627 5371576 "Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True" -162.12766 8924288 "Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True" -171.03189 174450112 "Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True" -172.03517 15673886 -173.02895 56183212 -174.03224 5110298 -186.04279 1936422 "Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True" -233.08395 10794300 "Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2" -235.08106 3647113 -276.08981 98093144 "Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True" -277.09296 13057832 -278.08682 30611084 -279.08997 4089308 -282.15985 2340008 "Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True" -298.19141 13136337 "Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True" -299.19492 2479793 -318.13675 141960256 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True" -319.14026 25396170 -320.13373 47133412 -321.13733 8027026 -332.15216 2121202 "Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O" -333.16003 83549104 "Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False" -334.16354 16365051 -335.15695 26029278 -336.1604 4816209 - -NAME: Fludioxonil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2240.8 -PRECURSORMZ: 248.039 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6F2N2O2 -INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -74.01506 2560404 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2499592 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03072 1932115 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.02596 2872929 "Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False" -91.05421 1502435 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.01508 1461822 -99.02288 5892805 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03066 7558721 -101.02599 4236434 -103.0416 1597933 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" -126.03379 3614468 "Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N" -127.04155 53577140 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" -128.04486 8547145 -153.04465 17119120 "Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2" -154.05235 38278996 -155.05572 4050292 -172.06296 1580267 -181.03955 2256112 "Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True" -182.04744 29946102 -183.05075 3657360 -228.03278 2432179 -247.0314 1796512 "Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2" -248.03903 137873440 "Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False" -249.0423 18584974 - -NAME: Terbumeton -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1721 -PRECURSORMZ: 225.15813 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5O -INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" -69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" -71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3" -83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" -85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O" -96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" -97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -97.55536 4262068 -98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True" -100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" -112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" -115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True" -125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" -126.05344 3163076 -126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" -127.06927 1662572 -128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" -136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O" -138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False" -140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" -141.06429 13562389 -142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" -154.07208 45041368 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" -155.07546 3578896 -167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" -168.08786 16019429 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" -169.09558 80798384 -170.09889 9169392 -178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True" -182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" -183.11128 841088 -193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O" -194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" -208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" -210.13466 83269656 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" -211.13805 9524882 -225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" - -NAME: Rotenone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3213.7 -PRECURSORMZ: 394.1413 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H22O6 -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -INCHI: -SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 75 -77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.0542 248058 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.10448 225622 -102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.10895 398608 -112.12008 208757 -113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -126.13575 211181 -129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False" -135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.12456 468881 -137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -138.1402 500997 -147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4" -147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True" -149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True" -149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" -161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True" -161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" -163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" -169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True" -175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" -176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False" -177.05456 2532605 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" -179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23" -181.19492 267817 -184.08824 134300 -191.07013 7441212 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" -191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" -192.07793 12469603 -193.08139 1272201 -207.21068 141538 -208.03099 189864 -209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6" -209.22642 201961 -210.23418 133566 -217.1951 134636 -225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6" -233.22633 181135 -235.24205 258281 -249.25755 153322 -259.24197 188776 -266.9989 167096 -267.99851 144434 -334.35998 139131 -341.01746 175825 -355.06952 158517 -371.36783 165968 -373.38281 207009 -394.1413 2272460 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" -395.1441 542636 -400.98468 216548 -454.45151 134526 -474.51309 205759 - -NAME: Enilconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2158.3 -PRECURSORMZ: 296.04837 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H14Cl2N2O -INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N -INCHI: -SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -73.02836 73657 -75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.04401 151683 -101.05967 70822 -102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -114.0675 83323 -115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -125.05963 121195 -129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.00735 190434 -137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO" -137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.9996 254822 -139.01216 205093 -140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -149.02325 151483 -158.97618 1442028 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.9796 102208 -160.97324 879113 -161.97655 118529 -162.97024 178419 -168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2" -171.98398 752238 -172.95552 6895678 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95883 996626 -173.98106 456146 -174.95252 4388656 -175.95584 550967 -176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN" -176.94954 729650 -189.00444 83937 -203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True" -205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True" -207.04964 87725 -215.00235 3063703 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" -216.0058 271659 -216.9995 2029979 -218.00275 209716 -218.99651 393925 -225.09052 149396 -240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False" -242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO" -261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True" - - -NAME: Acibenzolar-S-methyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1900.6 -PRECURSORMZ: 189.06958 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H6N2OS2 -INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N -INCHI: -SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 35 -68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" -75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" -81.98711 777270 -92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" -94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True" -105.98711 770082 -106.9949 11428787 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" -108.00269 4021920 -108.99075 855865 -109.10111 489586 -110.01839 451700 -121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" -134.98975 13126589 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" -135.9976 7709681 -136.98555 1188804 -137.99333 451583 -138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" -139.97026 432759 -140.96266 636458 -147.08026 869596 -149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True" -152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" -153.99037 2129880 -154.97833 1067059 -166.96188 7186869 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" -167.96518 649601 -168.95763 673209 -180.97748 35170308 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" -181.98511 18940586 -182.97327 4613394 -183.98112 1579728 -189.06958 567394 - -NAME: Bupirimate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2206.2 -PRECURSORMZ: 316.15631 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H24N4O3S -INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 60 -68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True" -81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True" -82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" -92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -108.01128 4199418 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" -109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" -110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O" -121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True" -122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" -123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True" -125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O" -136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" -137.08202 728046 -138.10248 7999061 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" -139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False" -139.10579 730236 -140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" -141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S" -142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S" -148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" -149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O" -150.10251 8626553 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" -151.07399 729890 -151.1058 1906761 -152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True" -153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S" -164.08185 5859460 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" -165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" -166.09743 16583645 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" -167.10075 2375227 -178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True" -180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True" -184.06511 444855 -192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True" -192.14941 4699605 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" -193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" -194.148 4174560 -203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True" -206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O" -208.14435 38982920 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" -209.14763 5889499 -210.15059 421282 -212.0963 996508 -213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O" -224.09631 707638 -228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True" -230.05931 4356083 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" -273.10129 27072556 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" -274.10495 2763493 -275.09714 1297058 -301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True" -316.15631 8799023 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" -317.15994 1180201 -318.15164 455789 - -NAME: Buprofezin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2197.8 -PRECURSORMZ: 305.15527 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H23N3OS -INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 82 -69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" -69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True" -72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -75.01368 3842790 -77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" -85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True" -87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S" -89.02927 647408 -91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True" -95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" -98.0838 658472 -98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" -100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" -101.02482 798038 -101.98814 2186888 -102.01726 680412 -102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" -104.04937 21201032 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" -105.0572 38263748 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" -106.06498 27043344 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" -107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" -109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" -111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True" -114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True" -115.03233 12451006 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" -116.0527 6254160 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" -117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -119.03644 13264936 -120.03978 1249149 -125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True" -129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07754 468043 -131.07619 8989051 -132.08072 2154241 -133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True" -138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True" -139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True" -140.1306 4615958 -157.07927 6574844 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" -158.05064 1341797 -160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" -161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -171.09488 17857656 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" -172.10262 19588170 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" -173.10608 2442936 -174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O" -174.09853 1518946 -175.08643 39715440 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" -176.08974 4391454 -185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True" -189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True" -190.10986 6276612 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" -191.11319 695721 -192.03493 2503641 -193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True" -193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.04613 411611 -216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True" -218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True" -230.12862 1520914 -248.09746 5890144 -249.10548 10520900 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" -250.10876 1654261 -251.10147 500988 -263.10828 914593 -277.16052 1711819 -290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True" -305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False" - -NAME: Carboxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2221 -PRECURSORMZ: 235.06619 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H13NO2S -INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" -87.99775 1982824 -88.98571 1033768 -91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" -142.00845 1473116 -143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" -144.01938 6343194 -145.01186 4541606 -175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" -190.00829 1004105 -218.03969 13584838 -219.04314 1551567 -235.06619 40728060 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" -236.06963 5109536 -237.0619 2110238 - -NAME: Ethofumesate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1954.4 -PRECURSORMZ: 286.08679 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H18O5S -INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N -INCHI: -SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" -79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -80.05753 715402 -81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05755 869818 -93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07318 1884048 -107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -115.05416 9099168 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.05748 1180992 -117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" -131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -133.0647 24673474 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" -137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -138.06293 3112914 -143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" -147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True" -149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True" -150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False" -161.0596 63782424 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" -162.06293 8898819 -163.07518 10025008 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" -164.07861 1258435 -179.07016 24611972 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" -180.07346 2499862 -201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True" -207.1015 58338612 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" -208.1048 7812916 -241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" -286.08679 18776166 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" -287.09027 2537814 -288.0824 1036230 - -NAME: Fenamidone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2516.1 -PRECURSORMZ: 311.10815 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H17N3OS -INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N -INCHI: -SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 48 -69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05415 17174370 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True" -113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True" -121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" -129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True" -131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" -132.05687 5223785 -133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True" -146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True" -163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S" -180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True" -194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -195.09154 2761186 -206.07457 32152276 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" -207.07802 3378894 -209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" -210.11507 16279203 -211.11832 2385281 -223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True" -237.10208 73182472 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" -238.10997 95774784 -239.11317 16036299 -240.11644 1359291 -253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS" -268.09 129797872 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" -269.09351 20215544 -270.08588 6998940 -283.11356 8692036 -284.11704 1569478 -311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False" - -NAME: Fipronil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2045.7 -PRECURSORMZ: 423.93658 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl2F6N4OS -INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -68.99461 1346919 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -77.01337 4528715 "Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True" -103.02116 3849516 -108.98366 1313867 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -143.01024 6018750 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" -144.01804 1281707 "Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3" -157.01329 3070500 "Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4" -158.98062 2013222 "Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2" -165.9791 1405945 -176.97124 2994664 "Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True" -177.97906 7466558 "Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" -178.98674 4807916 "Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" -179.97603 2821886 -180.98376 1337006 -191.98204 2263140 -193.94951 2074406 "Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False" -200.94794 2103274 "Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3" -203.98227 1384896 "Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" -212.94786 33995708 "Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -213.95113 2608114 -214.94486 22072846 "Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5" -215.94827 2316038 -216.94199 3515533 -227.95871 5198549 "Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -229.95592 3306622 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" -240.95393 6238943 "Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -242.95123 4631945 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" -244.99605 5124992 "Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False" -246.00427 2451039 -246.99368 1638443 "Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4" -254.96957 14405399 "Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -255.97292 1858478 -256.96661 9878153 "Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2" -258.96381 1684782 -261.957 1562958 "Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O" -262.96527 2787806 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" -264.96182 1550626 -279.96765 1353794 -291.96481 1315585 "Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True" -297.00513 1762391 "Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False" -314.97131 1299116 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" -323.93695 2259060 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" -325.93387 1344970 -331.97385 6333364 "Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False" -333.97073 2126322 "Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O" -347.94443 3028228 "Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False" -349.94128 2109411 "Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False" -350.94784 12005144 "Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" -351.95087 1640990 -352.94476 7928576 -354.94165 1534135 -366.9429 127051480 "Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" -367.9465 14381648 -368.93964 86149120 -369.94333 9944149 -370.93631 16368414 -371.94016 1816663 -419.94281 2215503 -421.94009 1400413 - -NAME: Flufenacet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1983.7 -PRECURSORMZ: 363.06549 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H13F4N3O2S -INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 54 -68.99458 2405859 "Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -75.02289 1985338 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 825961 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.02126 448005 "Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3" -83.02909 2085901 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -84.04432 758634 "Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" -84.0933 817276 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -89.03849 422640 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05417 480702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -94.02126 394571 "Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" -95.02906 4055182 "Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.00546 4117724 "Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True" -96.03686 932718 "Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" -97.04476 1788443 "Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True" -109.04474 4147387 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" -110.03997 2356412 "Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True" -111.04778 3086445 "Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False" -112.05556 695240 "Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True" -112.96658 820022 "Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True" -113.03963 727568 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -115.05412 453320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06973 363704 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.03213 956484 "Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S" -122.03992 19061436 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" -123.01628 29383642 "Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True" -123.04766 17501984 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" -124.05554 7662666 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" -125.05897 445801 -128.98531 475652 -135.04771 1270796 "Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False" -136.05559 25089632 "Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True" -137.02699 5897100 "Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False" -138.0348 3727725 "Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True" -138.07117 10043666 "Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True" -139.0746 801008 -150.07127 1521058 "Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN" -151.04269 1699024 "Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False" -151.07902 36125540 -152.05041 8870715 "Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" -153.09457 2215945 "Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False" -154.98828 579110 "Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True" -169.97542 491365 -170.98326 973378 "Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True" -180.08177 534892 -182.98335 6314120 "Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True" -183.99114 766850 -184.97922 373121 -193.08958 535489 -194.09744 819553 "Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" -209.99423 3366347 "Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS" -210.97816 29692308 "Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True" -211.98164 1752375 -212.97389 1390811 -321.01868 655355 - -NAME: Mefenacet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2584.7 -PRECURSORMZ: 298.07681 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H14N2O2S -INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N -INCHI: -SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.03854 9911940 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04638 2854584 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 4362890 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -90.03384 1422298 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.0542 13867099 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05754 1650893 -93.06986 1244081 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.00275 1172523 -103.05417 1019380 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04942 4766652 "Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True" -105.05729 9626220 "Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" -106.06509 9434674 "Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" -107.07289 3519172 "Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" -109.01062 4782282 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -118.06502 5698128 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.08547 1620257 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.0807 19676182 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.10107 1713179 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.00579 1256957 "Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" -123.01362 1246112 -134.05994 3095284 "Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True" -135.01358 949271 -136.02148 31541668 "Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" -137.02481 2533103 -138.01724 1434721 -147.06781 2978532 "Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False" -148.07555 6143927 "Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" -150.00072 2031417 "Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True" -151.00856 1882259 -164.01634 3960766 "Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True" -191.00372 2454418 -192.01122 93661608 "Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True" -193.01466 9199599 -194.00702 4554545 - -NAME: Methoprotryne -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2207.7 -PRECURSORMZ: 271.14609 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H21N5OS -INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -68.02429 3237640 "Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.04467 1980843 "Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -74.00584 1805669 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 1759297 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98547 1185018 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.05421 1017056 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -99.00109 1916721 "Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True" -103.03242 1646691 "Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True" -104.53618 1280731 -110.07122 1047715 "Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.06647 2805160 "Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4" -116.0276 1452935 "Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True" -123.06644 1248443 "Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True" -124.06157 1225469 -125.06952 2271818 -141.02286 1564597 "Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04334 1918782 "Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True" -151.09773 1099862 "Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" -152.09303 1897605 "Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -156.03372 7881362 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -156.04629 3267294 "Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False" -157.04176 2238600 "Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False" -158.04945 5333777 "Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True" -167.03853 3476070 "Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True" -167.11647 1715341 "Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False" -169.05418 3357100 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04941 16538437 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05718 13720702 "Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False" -172.06044 1454175 -180.12428 2188352 "Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True" -182.0495 2520994 "Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -184.06512 19747858 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.06847 1640332 -196.06514 10009453 "Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" -197.08553 1393282 "Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True" -198.08072 16135952 "Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08856 5603662 "Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False" -200.09634 12864764 "Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True" -201.09956 1093345 -210.08072 1672255 "Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" -212.09636 25203208 "Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True" -213.10429 16322186 "Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False" -214.07558 7220538 "Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True" -224.09634 14646181 "Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True" -225.09969 1583058 -226.11198 18376224 "Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" -227.11526 1665484 -238.11202 1754669 "Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S" -240.12758 18078464 "Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True" -241.13609 4122948 -242.12337 1217556 -256.12244 99327616 "Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True" -257.12598 8494043 -258.11822 3980798 -270.13815 1037804 "Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS" -271.14609 1697297 "Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False" - -NAME: Metribuzin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1876.1 -PRECURSORMZ: 214.0882 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H14N4OS -INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -67.05419 801538 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.0083 667030 "Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True" -69.06983 1162671 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -74.00584 2005692 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -81.06986 672590 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.06508 4658182 "Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" -83.08547 697491 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -87.99635 1226043 "Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True" -89.01673 2175450 "Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True" -103.01981 1491654 "Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False" -108.0443 754066 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -110.06 3538339 "Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" -111.06778 1006754 "Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False" -114.03716 647022 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" -114.99599 2333842 "Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" -128.02757 2936982 "Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S" -144.04634 5106646 "Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS" -150.06609 720383 "Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True" -151.07391 1992911 -152.08179 766927 "Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True" -153.04797 1845811 "Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S" -154.0432 1285874 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" -170.07484 744977 "Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" -171.06978 4384938 "Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True" -172.04121 682222 -182.03812 5648458 "Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True" -183.0416 674473 -184.05385 626962 "Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True" -185.08546 1371681 "Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True" -196.05399 825545 "Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS" -198.06944 59767564 "Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True" -199.07274 7960546 -200.065 2721404 - -NAME: Prometryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1894.1 -PRECURSORMZ: 241.13536 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5S -INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -68.0243 4663041 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" -69.04468 4885187 "Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -74.00586 2434556 "Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 2455075 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98547 2802096 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.05421 1435098 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.01961 1485381 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -94.03994 3073549 "Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3" -95.03519 1454417 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" -99.0011 1505298 "Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00895 1210374 -102.01202 1066587 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -105.54401 7329300 -110.07125 4874787 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.0539 8469886 -112.06168 965425 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" -116.02763 2652706 "Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -117.04802 1787933 "Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S" -125.08212 1553684 "Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True" -127.00721 2344430 "Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -136.06171 1044891 "Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5" -137.08211 1214460 "Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" -141.02283 1521055 "Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04332 5096922 "Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True" -143.03851 1509114 "Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True" -151.09767 964083 "Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" -152.02762 2442048 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" -152.093 6106622 "Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -153.10071 955094 -156.03369 4671796 "Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.04161 5455114 -157.0542 1713158 "Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True" -166.10872 3766818 "Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True" -167.11652 1286516 -169.05418 10233495 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" -171.0566 874144 -182.04953 1008481 "Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -183.0699 1001339 "Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True" -184.06512 84709392 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.0854 11696520 "Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True" -186.06079 3904119 -198.08076 5564978 "Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08852 24254688 -200.09184 2267287 -201.08435 1064042 -208.15568 889841 "Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5" -210.08067 1173850 "Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" -224.09645 1131748 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" -226.11194 45646604 "Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True" -227.1151 4563683 -228.10759 2150186 -240.12764 5354142 "Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S" -241.13536 64465888 "Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False" -242.13878 7597421 -243.13116 2947180 - -NAME: Propargite_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2426.8 -PRECURSORMZ: 350.15448 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O4S -INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -77.03854 779979 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05419 1498338 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 1786534 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05419 2018316 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06987 244543 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.08548 845730 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -105.06986 793528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04907 4399366 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 370940 -109.10114 332901 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05417 793520 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 802699 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07758 275263 -119.04905 421262 "Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.0647 1076980 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -129.06976 267886 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.04909 1090078 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05692 905429 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06473 508552 "Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07248 268502 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08029 23095322 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 2209862 -137.09599 316792 "Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True" -145.0647 459215 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" -149.09601 401605 "Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10384 1511618 -161.09601 630059 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -173.09605 6407118 "Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" -174.09938 769866 -175.11168 943601 "Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" -201.05788 455517 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" -215.14302 903595 "Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True" -231.13788 1473476 "Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" -233.15349 412831 "Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" -246.16138 275709 -248.17697 1229712 -252.08124 308439 -257.22629 625929 -298.26538 1492759 -299.26819 279422 -335.1308 1240146 "Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" -336.13422 277221 -350.15448 1752990 "Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" -351.15787 379100 - -NAME: Propargite_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2429.5 -PRECURSORMZ: 350.15442 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O4S -INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -77.03853 2115179 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05419 3994768 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 6227834 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05419 6013970 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06987 1057452 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.0855 1864389 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05418 1119646 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 1985952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04907 10050027 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 764883 -115.05418 1909072 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 2358374 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07758 720160 -119.0491 1078581 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06471 2276538 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -129.06978 566676 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07765 536101 -131.04909 1976360 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05692 1361339 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06476 1040249 "Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07257 551605 "Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08029 49002268 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 4826461 -145.06471 975978 "Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" -149.09605 725338 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10384 3189173 -161.09599 995348 "Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -173.09607 11496317 "Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" -174.09935 1474590 -175.11166 1373165 "Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" -201.05788 763159 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" -231.13791 3823428 "Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" -232.14111 578154 -233.15352 914475 "Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" -246.16122 689443 -248.17691 2648982 -335.13077 1641920 "Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" -350.15442 3318070 "Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" - -NAME: Thiofanox -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1214.2 -PRECURSORMZ: 216.09338 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H18N2O2S -INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(=NOC(=O)NC)CSC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -75.02605 60416 "Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True" -77.0053 4178080 "Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS" -78.04639 203694 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.00215 264803 -79.05421 120473 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -87.02605 49081 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" -87.04398 46357 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.0385 85096 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.01586 1146694 "Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S" -99.04394 55321 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -103.05421 256537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -119.05223 1899486 "Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS" -120.05181 108943 -121.0647 93105 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.04709 79867 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" -137.06277 311484 "Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2" -139.05409 46318 "Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S" -147.08353 182780 "Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS" -161.09917 2048650 "Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS" -162.10258 255999 -163.09595 84577 -229.16202 45048 -326.96558 105184 -415.03626 53962 - -NAME: Cyazofamid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2429.8 -PRECURSORMZ: 324.04407 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H13ClN4O2S -INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -68.05757 30051 -72.08885 21557 -75.02291 44336 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03074 24724 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -96.09329 68699 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -98.0362 100837 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" -98.10448 52182 -101.05969 35187 "Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" -102.04636 120422 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.05417 590940 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" -104.06197 159550 "Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" -108.0113 2013884 "Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" -110.00713 82522 -126.03108 46272 "Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2" -126.06741 71158 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -137.01483 44300 "Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True" -144.05693 57114 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -148.088 47403 "Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3" -148.12448 73111 -153.06973 30191 "Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True" -154.9716 20188 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" -155.06027 239677 "Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True" -157.10114 38775 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -164.02603 206900 "Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True" -165.06987 41795 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.02319 21663 -166.07762 74544 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -170.07248 39014 -179.0854 42134 "Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2" -181.06401 28108 "Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False" -181.0856 50782 "Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O" -181.10103 72555 "Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2" -185.09599 65187 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -185.13236 21304 -189.06988 45771 "Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S" -191.00096 26266 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.17926 30623 -192.09311 33802 -195.04706 62914 "Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2" -195.08011 21798 -199.04224 161760 "Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS" -200.04561 24380 -205.19524 31504 -210.99072 34650 -211.07527 27111 "Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4" -212.08301 50252 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" -214.09418 27395 "Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O" -214.99512 20626 "Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S" -216.0323 127328 "Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True" -217.04033 283370 "Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False" -217.19499 23481 -218.0293 271966 "Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S" -219.03726 79008 -219.13796 22666 -223.0972 45096 "Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4" -223.13254 31991 -227.07349 135972 "Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O" -241.08882 35006 "Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O" -255.12271 33345 -324.04407 507207 "Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False" -341.01776 29535 -342.01791 27852 -355.06961 31833 -415.03693 20381 -429.08835 22286 - -NAME: Ethiprole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2434.5 -PRECURSORMZ: 395.79877 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H9Cl2F3N4OS -INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N -INCHI: -SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 268 -67.05418 8251 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.03342 17402 "Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" -75.02291 36378 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03853 78164 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 17703 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.04977 5693 -80.06197 10146 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -85.02835 11226 -88.05182 24016 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" -89.03852 24315 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -92.06199 13834 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06987 27387 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.94124 8717 -94.07764 26848 "Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3" -95.0491 16742 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.05685 16645 -96.09328 12804 -97.06475 21584 "Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -98.03619 34828 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" -99.04399 11154 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" -99.9823 5766 -100.05171 16567 "Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O" -100.12007 9856 -105.06985 31159 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04909 17709 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.0113 68506 "Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS" -108.09325 16361 -109.02848 8606 -109.06481 9484 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.03622 18730 "Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O" -110.10894 16923 -112.05177 16815 "Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O" -114.06749 43337 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" -114.53461 5719 -115.03888 12526 "Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S" -115.05416 24575 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06194 17331 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -118.99783 10528 "Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS" -120.05692 7537 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.06469 7929 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.04389 5804 "Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4" -123.11668 21205 -124.07568 9974 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" -124.12453 13749 -126.03115 7884 -127.05401 32892 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06192 34718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.07761 37721 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" -132.09325 39481 -134.0361 23094 "Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO" -134.07246 32099 "Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O" -134.9926 10758 "Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2" -136.08371 8576 -137.04169 16548 "Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S" -137.13237 39172 -139.03882 10973 "Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S" -139.05406 17928 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.0752 16400 "Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3" -139.14801 16844 -140.06166 14567 "Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3" -141.06975 21894 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.01015 33076 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" -143.08546 21197 -146.93822 5065 "Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O" -147.08031 18727 -148.12456 11841 -149.02324 56941 "Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S" -149.13238 56365 -150.06749 24260 -150.10379 14808 -152.06197 26659 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -153.06972 18588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06023 64218 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -155.97936 13371 "Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S" -156.09329 13530 -156.96846 36715 "Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S" -157.10106 34565 -159.08028 18398 -162.14023 19695 -163.14796 39454 -164.02594 5439 "Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN" -164.15599 14829 -164.94885 8132 "Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S" -166.02309 12321 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" -166.07764 5619 "Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3" -166.16708 5279 -167.0854 29937 -169.06473 10308 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -169.19496 10286 -170.07246 18951 "Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O" -172.08806 6244 "Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3" -173.09592 19037 -174.02461 22540 "Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O" -174.06746 14406 -174.10382 10168 -175.07527 16660 "Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3" -175.14809 37589 -176.15587 13358 -177.16364 8936 -177.97896 52324 "Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" -178.96464 5710 "Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S" -179.03384 15450 "Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS" -179.08533 19592 -179.17928 14629 -180.07742 20150 "Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3" -180.09318 15418 -180.18265 6926 -180.4794 7547 -180.95323 6871 "Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2" -181.08574 18666 "Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4" -181.19476 8153 -182.07149 22910 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" -183.06795 5529 "Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O" -183.08029 27543 -184.08815 10061 "Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3" -185.02661 22414 "Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O" -185.09598 32856 -186.0074 13199 "Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S" -186.09935 14324 -189.06981 11576 "Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO" -189.16365 23566 -191.17926 24243 -191.48015 11399 -191.98204 30763 "Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True" -193.19507 12843 -193.97964 15046 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" -195.04723 13025 "Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4" -195.08012 18293 -196.12466 19639 -196.98491 13065 "Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2" -197.09586 5694 -198.10362 12832 -200.10394 9185 -201.03508 20126 "Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O" -201.09085 9123 -201.16367 6199 -203.98238 8865 "Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" -205.47783 10370 -205.9794 14342 "Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN" -209.08073 17976 "Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4" -209.13245 7875 -209.22617 6387 -210.10358 15653 -210.99071 11001 "Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S" -212.08308 22801 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" -212.94784 141265 "Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -214.94481 112472 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" -215.94792 6780 -216.94215 11851 -217.19514 15494 -218.02919 8369 "Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3" -220.04002 15624 "Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS" -220.12445 10841 -221.15289 12257 -223.13278 6041 -225.04279 34269 -225.11324 20629 -226.99532 16833 "Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True" -227.12775 9056 -227.17941 5917 -227.95874 65902 "Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -228.09311 14137 -229.95586 40288 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" -230.13007 14369 -230.20316 12656 -230.93016 14276 "Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS" -233.15356 13385 -234.08873 21180 "Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3" -235.0964 7907 -236.08307 8524 -238.09848 12764 -239.08525 9559 -240.11415 6509 -240.95404 47887 "Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -241.089 12343 "Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4" -241.19461 5302 -242.01894 10477 "Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS" -242.9514 26728 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" -245.00656 6154 "Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4" -248.98863 8799 "Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS" -249.98798 6779 -252.96419 8271 -254.96953 117947 "Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -255.12251 7095 -255.9252 14483 "Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS" -256.9667 73188 "Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2" -258.12503 11525 -258.96399 10241 -262.13477 8431 -262.96524 24757 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" -265.01968 21852 "Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS" -266.9989 13915 "Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4" -267.15839 5695 -268.05695 19740 -269.97833 7786 -271.24185 6069 -273.25738 15766 -276.28122 7082 -281.05102 14507 -281.17407 5387 -282.05014 7842 -283.24194 5694 -289.97601 40117 "Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S" -290.29681 8170 -291.0669 29614 -291.30481 6004 -291.97293 11430 -292.07498 16999 -293.17426 5804 -299.06171 8419 "Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S" -301.01419 29016 "Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS" -303.01135 10693 "Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True" -304.31116 6187 -314.29718 14867 -314.97134 61315 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" -316.98697 68774 "Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S" -318.05374 33849 -318.32812 23101 -318.98297 17041 -319.05713 11382 -323.86356 7073 -323.93741 5356 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" -324.98657 26952 -325.04703 7858 -326.04077 12746 -327.04462 8936 -328.96188 5581 "Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False" -331.97388 15146 -332.99124 13839 -343.01477 13421 -344.34369 11228 -344.97595 14924 -346.35904 5398 -348.01459 11585 -348.95126 7209 "Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True" -350.94784 78527 "Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" -351.9556 130410 "Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True" -352.94449 70746 -353.95276 68200 -355.06955 19875 -355.94995 17639 -366.94287 503779 "Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" -367.95023 107553 -368.93976 306247 -369.94724 60288 -370.93658 67303 -374.94784 13049 "Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S" -375.03299 8405 -379.987 73639 -380.9902 9782 -381.98355 74322 -382.97382 8376 "Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True" -387.04834 18275 -388.96353 6253 -391.96817 9891 -393.80261 5670 -393.95337 15791 -395.79877 5074 -400.98456 16383 -404.05106 8681 -405.05951 37246 -406.06262 6070 -417.97055 5182 -461.96039 20288 -511.957 14056 -512.94397 30264 -513.95032 8412 -593.14746 5786 - -NAME: Pyridaben -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2723.8 -PRECURSORMZ: 364.13681 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H25ClN2OS -INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -91.05423 15805347 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -104.06203 3091632 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06988 32289046 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07323 2759501 -107.0855 3402150 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05421 12360427 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06203 4112411 "Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06982 35381592 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07314 3237754 -119.0855 40019084 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -120.08884 3391971 -128.06198 2307975 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06978 2457736 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08551 10867861 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09331 16957646 "Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -133.09668 2190573 -145.1012 4439682 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.11674 201206656 "Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.11998 22855752 -217.01971 5143012 "Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True" -308.07434 6999645 -309.08221 30285038 "Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True" -310.08536 7027391 -311.07904 10965325 -364.13681 6205225 "Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False" -366.13388 2148228 - -NAME: Thiabendazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2074.2 -PRECURSORMZ: 201.03538 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7N3S -INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -83.99023 286339 "Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True" -85.10114 313117 -90.03381 783227 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05419 405700 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.062 289787 -103.05416 890463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -111.00108 451105 "Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True" -120.00273 260949 -129.04462 1976297 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" -130.05249 3026370 -131.08543 250161 -134.00577 249516 "Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS" -142.05249 568322 -143.08545 439695 -146.00581 546244 "Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS" -147.01358 395850 -147.08031 407355 -156.05543 247921 "Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True" -173.01685 1079083 "Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True" -174.02457 24686134 -175.02783 2623701 -176.02028 1179335 -200.02763 478625 "Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S" -201.03538 22162788 "Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False" -202.03867 2508878 -203.03108 1102010 - -NAME: Tricyclazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2214.6 -PRECURSORMZ: 189.0354 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H7N3S -INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -68.97929 132151 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" -77.03853 166212 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 143880 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.98711 116148 -84.00279 162648 -89.03853 225323 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03382 193373 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -92.062 342648 -94.99494 128163 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -95.0491 136932 -103.05415 133537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -108.00272 206245 -109.01059 392284 "Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -118.05244 1260426 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -119.99023 155623 "Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS" -121.01054 536411 "Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True" -121.0647 372590 -122.00577 325165 "Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS" -131.07291 275310 -131.08545 207716 -132.08073 131971 -134.00577 489349 "Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True" -135.01358 2071023 -136.02147 410656 "Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True" -137.00943 179777 -147.00099 490442 "Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True" -161.01671 5690436 "Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True" -162.02444 3856141 -163.0124 253311 -163.0278 508972 -164.02029 272237 -180.03508 1148344 -189.0354 11099582 "Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False" -190.03871 1110574 -191.03117 498743 -221.08437 118639 -225.04279 116388 -429.08874 158445 - -NAME: Simetryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1890.9 -PRECURSORMZ: 213.104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H15N5S -INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -68.02428 5301770 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.04464 1326294 "Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -71.0603 1538445 "Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" -74.00583 1437002 "Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -84.98544 2908110 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.52832 1749181 -93.01952 1264586 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05552 7523309 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.06334 1806246 -99.00104 1700794 "Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00885 1178503 -103.03235 3063134 "Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" -111.06641 4029178 "Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True" -113.01662 1213284 "Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True" -115.05412 845794 -122.07105 1383820 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" -123.06634 3063608 "Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" -124.08672 1066547 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" -128.02753 3319334 "Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -137.08205 3039108 "Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4" -138.07727 6431748 "Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08507 2567809 -140.0929 1579200 "Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" -142.03067 1518133 -149.08202 1086193 "Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4" -152.09294 5008555 "Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True" -153.0963 877431 -155.03839 22592358 "Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" -156.03352 2989869 "Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.0415 2777219 -166.10864 1246894 "Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True" -167.11642 4123798 -170.04933 23396956 "Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05255 2236695 -171.06961 1136092 "Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" -172.0451 1037854 -175.1116 1430070 -177.09084 1533774 -180.12419 3837925 "Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5" -185.07282 11778116 -186.07616 809268 -189.12718 1546306 -196.07754 1672238 -198.08061 12631119 "Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True" -205.08585 2464707 -212.09633 7568302 "Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S" -213.10403 80881376 "Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False" -214.10725 8063588 -215.09985 3856621 -217.15849 1351020 - -NAME: Sulfentrazone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2507.8 -PRECURSORMZ: 385.98114 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10Cl2F2N4O3S -INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 115 -71.08549 557891 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.00361 467181 "Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True" -75.01029 375950 -76.01815 814341 -78.9848 306842 "Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" -84.98387 344800 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.10115 815174 -85.97912 381334 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" -88.0181 527646 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" -92.03059 1192734 "Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -96.98393 821851 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.97919 304365 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" -98.98082 278786 -99.11675 237546 -101.0134 1694055 "Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2" -103.02903 1113800 "Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2" -106.94493 390109 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.94192 257934 -109.97916 4839002 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" -110.98692 699361 "Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4" -111.97617 1977182 "Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N" -112.98998 978263 "Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2" -114.03377 250977 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -114.0675 251516 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.98707 260878 -118.94502 297177 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" -122.99956 234495 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -123.99484 1358908 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" -125.99178 691132 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" -125.99784 256749 "Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO" -127.98965 659915 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" -133.95581 271801 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" -136.99004 4692307 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" -137.99785 840082 "Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO" -138.98704 2299269 "Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2" -139.0056 657030 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99486 272110 "Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO" -145.10109 634058 -145.9558 7225264 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" -146.95914 443818 -147.95279 4636786 "Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N" -148.95618 265820 -149.9499 717142 -155.00055 1507119 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" -156.99768 528836 "Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S" -157.95578 1403172 "Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True" -158.96352 355881 "Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" -159.95282 1085888 "Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N" -160.96675 545598 "Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2" -161.95 246596 -162.96384 250520 "Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2" -163.96631 1101126 "Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO" -164.98502 255610 "Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O" -165.96341 699001 "Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO" -172.96674 2491820 "Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" -173.95081 1595730 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" -174.96374 1689243 "Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2" -175.94777 1120210 "Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO" -176.96092 248892 -178.01657 6155245 "Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3" -179.01999 646880 -180.01358 2114838 "Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3" -181.00362 628545 "Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2" -182.01148 277548 -186.98238 5131920 "Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2" -187.98567 383368 -188.97934 3252378 "Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2" -189.9826 256943 -190.97633 587316 -198.94594 3046364 "Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" -199.94919 241638 -200.94299 2398566 "Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O" -202.93988 576414 -213.99322 1387255 "Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" -215.99042 858295 "Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3" -216.98328 490816 "Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True" -221.02246 250865 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" -231.00066 346234 "Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4" -232.00847 530671 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" -245.96315 616764 "Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O" -247.96014 365032 "Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S" -251.95207 305997 "Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False" -256.99869 427981 "Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" -258.99606 266725 "Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O" -271.01907 4715930 "Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" -272.02734 2959829 -273.03494 4099662 "Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" -274.02457 1122038 "Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S" -275.03189 857777 -279.98496 4794666 "Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" -280.9888 427252 -281.98203 2874380 -283.979 478401 -286.98956 4326134 "Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" -287.99268 405755 -288.98657 2908341 "Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4" -290.98346 467758 -306.99579 21881936 "Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" -307.99905 2078694 -308.9928 14066273 -309.996 1381040 -310.98984 2206302 -351.0123 22597466 "Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True" -352.01611 2520145 -353.009 7790466 "Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3" -354.01285 904334 -355.00388 267200 -366.98288 780087 "Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True" -368.97964 505497 "Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S" -385.98114 17642018 -386.98474 2038962 -387.978 11793421 -388.98175 1338176 -389.97461 2120071 -390.9787 239391 - -NAME: Terbutryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1927.7 -PRECURSORMZ: 241.13538 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5S -INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -68.0243 4461782 "Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -74.00584 1426732 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 3592268 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98545 2040934 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -93.01958 775791 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05557 4506557 "Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -99.00108 1263502 "Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -102.01202 1112117 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -105.54403 1785861 -110.0461 807859 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -111.05392 7212473 -112.07424 930284 -113.0557 1330194 -115.05418 790202 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.02765 1973695 "Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -127.00722 1417881 "Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -128.0276 2973641 "Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -131.0637 828445 "Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True" -136.0869 5352872 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" -138.07736 3666612 "Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08518 2800551 -142.03075 1895140 -151.09781 914941 "Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True" -152.09302 3772217 "Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True" -153.11337 1983339 "Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True" -156.03372 6056552 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -156.05887 1058112 "Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True" -157.04163 6194066 -168.04639 911356 -169.05418 766813 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04941 58974840 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05264 4047708 -172.04517 2609501 -182.04942 849184 "Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S" -183.06998 1425252 "Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True" -184.06519 7813235 "Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.07294 73280256 -186.07622 6837955 -187.06862 2984155 -198.08075 2837566 "Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08861 1085880 -209.08556 1735528 "Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S" -210.08063 1568287 "Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True" -224.09639 1571875 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" -226.11195 65086484 "Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" -227.11525 3828332 -228.10765 2783331 -241.13538 15701413 "Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False" -242.13886 1518105 - -NAME: Bitertanol_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2714.6 -PRECURSORMZ: 268.14548 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H23N3O2 -INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -70.03996 2001046 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -112.05045 3039869 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05418 3695384 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -139.05411 1034262 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06975 4794412 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 946852 -151.05421 697161 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06197 3098720 -153.06979 1325678 "Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -168.11317 6733095 "Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.06484 3456734 "Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -169.1165 612546 -170.0725 59359012 "Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" -171.07579 7524659 - -NAME: Bitertanol_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2725 -PRECURSORMZ: 327.9649 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H23N3O2 -INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 28 -69.06983 163766 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 228343 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08549 222025 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -81.06986 237247 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08546 153263 "Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -85.10113 314494 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -97.10114 342605 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -104.06199 81990 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -111.11677 185421 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.05042 535786 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05417 553083 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -139.05409 165099 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06975 755269 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 139800 -151.05414 105957 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 479625 -153.06976 269664 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -155.08534 101273 "Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" -161.13242 92189 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" -168.1131 1584340 "Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.06471 521926 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -169.11647 125849 -170.07251 8176887 "Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" -171.07588 1059286 -183.08048 111714 "Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" -211.07524 130781 "Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True" -212.08307 108331 "Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -262.09763 109571 "Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True" - -NAME: Bromuconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2485.5 -PRECURSORMZ: 342.01697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12BrCl2N3O -INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N -INCHI: -SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -99.02285 328464 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98392 865011 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99172 435226 -110.98093 288436 -115.05418 1181608 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.99947 357741 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -128.06197 422065 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 302413 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -137.98662 520927 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -144.05688 330343 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -144.96046 499810 "Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.95747 353995 "Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2" -149.0152 640167 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02296 273594 -158.97627 667334 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97327 409390 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" -161.96741 644780 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" -162.9706 331277 -163.96533 749610 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" -172.95557 27176388 "Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95885 2007956 -174.95252 17634676 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" -175.95584 1283195 -176.94952 2970396 -176.96063 288623 -178.01785 725446 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" -212.98671 486669 "Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" -213.99327 1311104 -215.0023 699516 "Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" -215.99046 897578 -216.99942 308211 -292.91284 8300628 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" -293.9162 842811 -294.91058 13011687 -295.91388 1369025 -296.90784 5918378 -297.91116 614435 -298.90494 822871 - -NAME: Bromuconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2527.8 -PRECURSORMZ: 341.98236 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12BrCl2N3O -INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N -INCHI: -SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -69.06983 605682 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08549 1346054 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02288 290427 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -83.08547 788379 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09333 322227 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10114 1722083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -99.11679 490676 -108.98392 897735 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99174 422856 -110.98095 306564 -113.13239 301271 -122.99952 414988 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -137.98657 405753 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -144.05688 297677 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -144.96043 471322 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -149.01524 674252 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02307 293291 -158.97623 687270 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97318 479657 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" -161.96741 1734091 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" -163.03079 396900 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -163.9653 1709017 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" -172.95555 28704702 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95886 2142433 -174.95252 18239028 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" -175.95581 1365118 -176.94954 2910022 -178.01787 808486 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" -212.98679 645968 "Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" -213.99327 3064700 -215.00243 1406187 "Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" -215.9904 2006515 -216.9996 551687 -217.98741 364509 -292.91284 7100940 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" -293.91602 763374 -294.91058 10981566 -295.91385 1209662 -296.90781 5000881 -297.91119 542667 -298.90488 682780 - -NAME: Cyproconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2235.3 -PRECURSORMZ: 263.14297 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18ClN3O -INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -69.06983 230523 "Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" -70.07768 319409 "Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False" -75.02291 296670 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03853 230908 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03994 3703642 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 1577285 -89.03854 701546 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 143639 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05419 142655 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.99956 176193 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -103.05417 139214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -110.03481 136575 "Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99955 569166 "Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00736 131241 -112.99654 257913 -115.05417 242441 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -125.01518 3471030 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01853 337461 -127.0122 1265368 -128.06194 269496 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 248019 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -138.10252 283036 "Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" -138.99443 8563099 "Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.0056 956118 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.05414 137191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.99773 672729 -140.99141 2829586 -141.0697 134322 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -141.99487 232064 -153.01007 615569 "Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" -154.06213 182754 -155.00702 231841 -180.03221 823758 -182.02916 253428 -209.07257 141305 "Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True" -222.04279 12252442 "Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" -223.04598 1545564 -224.03973 3883051 -225.04289 435409 - -NAME: Cyproconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2239.8 -PRECURSORMZ: 281.051 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18ClN3O -INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -69.06982 533773 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" -70.03994 699037 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -75.0229 467380 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 399180 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03992 5777418 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04773 1663526 -89.03851 1198743 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04636 262107 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05418 374843 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.9995 302760 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -110.03477 260018 "Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99952 893010 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00734 225022 -112.99651 334409 -115.05415 464896 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -125.01515 6276448 "Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01849 502549 -127.01217 2107954 -128.06189 508023 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06972 367757 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -138.10249 505556 "Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" -138.9944 11083820 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 1392188 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99771 861513 -140.99138 3685021 -141.99484 277154 -153.01004 1102648 "Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" -154.01787 234327 "Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False" -154.07761 266734 "Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False" -155.00702 385407 -180.03215 1020042 -182.02918 301659 -222.04272 22496814 "Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" -223.04594 2719298 -224.03964 7385835 -225.04286 856076 - -NAME: Diclobutrazol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2205.2 -PRECURSORMZ: 326.96561 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H19Cl2N3O -INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -70.07764 737601 "Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -82.03991 5868483 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03848 1399632 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02286 484080 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04631 2278110 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05409 660988 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -112.05039 2057378 "Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05411 632186 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05714 859039 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -117.06971 884883 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -123.00587 2483558 -124.00731 454429 -125.01508 2013572 "Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -127.01215 445914 -129.06966 579856 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.0853 503051 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -136.00726 692604 -137.01512 2347722 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.02919 803342 -139.03717 800081 -141.01642 390501 -141.06963 710013 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.02112 897198 -151.05408 779751 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.02602 1280283 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -152.06189 768012 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -158.97612 23703054 "Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97949 1618777 -160.97316 15046208 -161.97653 1192506 -162.97017 2516652 -165.01012 865587 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -165.06978 421260 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.01785 2756085 "Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N" -167.02556 601001 "Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO" -168.01489 964522 -171.9839 3775804 -172.99181 1695070 "Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" -173.98103 2333441 -174.98883 1140128 -179.0602 491500 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -181.04446 575413 "Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO" -184.97314 521446 -200.98666 5612651 "Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True" -201.99005 595412 -202.98369 3708155 -204.03226 2173977 "Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -204.98065 825189 -206.02946 494139 -221.0741 1022505 -225.06853 432570 -241.01627 478951 "Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False" -245.05893 460384 -252.00844 492845 "Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True" -252.07355 1090086 -270.01923 35300852 "Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True" -271.02261 4204284 -272.0162 23083576 -273.01965 2514692 -274.01318 3837564 -275.01691 398447 "Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2" -292.12088 1457996 "Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True" -294.11774 476673 -314.09155 433641 - -NAME: Difenoconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3010.3 -PRECURSORMZ: 403.98187 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H17Cl2N3O3 -INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -71.08548 197641 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02289 268173 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -79.05419 153378 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 653397 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -95.08546 260880 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.09327 168882 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.04402 202158 "Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True" -109.10114 190400 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -109.99178 177915 -111.11674 179915 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -122.10889 185257 -126.06738 158866 -126.99447 153076 "Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -127.05405 151275 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -132.49046 293576 -133.48894 258561 -137.13238 268486 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -137.98662 377682 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -139.05406 936949 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.98364 142714 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" -149.02327 196542 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" -154.98926 214268 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" -163.14798 267595 -173.01526 506750 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02303 133675 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" -175.01227 204689 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" -202.01784 1473218 -203.02107 157505 -204.01498 540089 "Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3" -208.99178 296185 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -230.01279 331816 "Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO" -236.98691 158397 "Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True" -238.98357 175612 -250.96767 233691 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" -252.99945 201056 "Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2" -264.98157 13347573 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" -265.98489 1892151 -266.97858 8291462 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" -267.98184 1116967 -268.97562 1233681 -269.97861 213603 "Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO" -323.02344 10017450 "Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" -324.02676 1787972 -325.02042 6446035 -326.02368 1062762 -327.01727 1082796 -328.02036 150185 "Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3" - -NAME: Difenoconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3016.2 -PRECURSORMZ: 404.43594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H17Cl2N3O3 -INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 61 -67.05418 429113 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.06982 253714 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08548 293080 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.0229 336130 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 170133 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -81.06985 313061 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07766 198959 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08545 784160 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09332 159732 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -95.08547 257854 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10113 313046 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.10446 155415 -100.05176 453669 "Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False" -105.06984 247150 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -109.10114 440336 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.10896 184626 -110.99945 207028 "Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -111.11674 234158 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05413 161518 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 184886 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -123.1167 308630 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -125.13238 230620 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -125.9865 194898 "Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False" -126.9944 222723 "Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -132.49046 424676 -133.06471 158838 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -133.48903 317532 -135.11668 224157 "Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -137.98659 503385 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.04631 158395 -139.05409 672179 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.98352 159535 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" -140.05746 184393 -149.02325 294872 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" -149.13242 239059 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -154.98929 320116 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" -163.14798 153951 -167.04906 248840 "Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O" -173.01524 678529 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02304 203011 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" -175.01213 279026 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" -202.01781 1903494 -203.02107 324852 -208.99185 449552 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -210.98926 237008 "Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3" -229.00505 196726 "Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2" -238.98372 209426 -263.27383 180460 -264.98157 14925988 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" -265.98489 2453242 -266.97858 11015377 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" -267.9819 1375015 -268.97552 1448992 -323.02347 12710525 "Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" -324.02686 869177 -325.02045 7958960 -326.02374 1368304 -327.01743 1178538 -328.02063 260580 "Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3" -362.19012 416881 -377.21396 265830 - -NAME: Diniconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2263.7 -PRECURSORMZ: 310.05087 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O -INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N -INCHI: -SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -70.03996 3982118 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -89.03852 476234 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02289 2000653 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04639 774161 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -114.0338 1358677 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -122.99951 2390258 "Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -124.99659 864704 -134.99936 709696 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" -136.00738 3590564 -137.0152 1140651 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00439 1182193 -149.01515 951587 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.01047 1478828 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.01822 1215472 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" -152.00748 766062 -156.96059 623559 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.97623 2182219 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97325 1279924 -163.00565 1076803 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" -164.00227 561484 "Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N" -165.01015 5051280 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -166.01353 620786 -167.00719 1503520 -169.96835 476414 -170.97617 986169 "Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True" -171.96533 487358 -172.95557 1952353 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" -174.95259 881035 -177.02127 732780 "Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2" -178.02908 481596 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" -183.9715 603510 "Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True" -184.97925 908830 "Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False" -185.96841 641076 -186.97624 597223 -190.96606 667617 "Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl" -192.96309 539382 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" -198.97116 853366 "Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True" -199.97894 509625 "Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False" -200.96818 499491 -204.03232 1099582 "Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True" -205.01631 770577 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" -206.02936 593908 -232.02719 19663578 "Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True" -233.03043 3032744 -234.04277 13555018 "Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True" -235.04599 1824021 -236.03981 2252194 -240.00882 541682 "Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True" -245.01311 949476 -247.01001 603581 "Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2" -249.99327 869850 "Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True" -251.99026 563420 -268.00375 43831404 "Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True" -269.00665 4495488 -270.00067 28313678 -271.00354 2930794 -271.99771 4496434 -273.00049 480329 "Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2" - -NAME: Epoxiconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2463.9 -PRECURSORMZ: 328.06427 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H13ClFN3O -INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 86 -74.01504 462062 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2849802 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03066 404908 "Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03851 624572 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -83.02911 501550 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -89.03853 4501438 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04191 471773 -91.0542 541767 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -94.02128 462513 -95.02911 1894526 "Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -95.08549 1811740 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -100.0307 430696 "Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3" -101.03854 1687184 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04633 668122 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05416 420345 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -107.02911 3023653 "Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True" -108.0369 2655800 -109.04479 1232514 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" -109.10114 1241904 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.99944 732010 "Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -113.03941 621583 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -115.05418 464553 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 420786 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -120.03693 3441954 -121.04473 3458544 "Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" -122.03996 680452 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" -123.02397 5684615 "Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02737 558405 -125.01519 5226017 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01853 499428 -127.01222 1779604 -129.0446 2932592 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.03989 1519540 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" -133.04468 733398 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" -134.03995 1764096 "Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True" -135.04776 1961717 -138.01042 19179494 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" -138.9944 4392767 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.01378 2819557 -140.0074 6125472 -140.99139 1517973 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" -151.01819 394815 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" -152.02608 2383823 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -153.06969 429741 -154.0231 739357 -157.0634 11375643 "Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O" -158.06671 1140171 -161.05089 847510 "Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True" -162.05864 827254 -163.05409 790069 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -165.02138 19324032 "Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2" -165.06979 666433 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.02469 1706558 -167.0184 5959450 -168.02177 673389 -170.07112 803168 "Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True" -177.06975 426960 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.02916 854687 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" -179.03696 475212 "Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2" -179.08539 1118200 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09322 717396 "Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3" -181.0446 681052 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" -182.0526 742918 "Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O" -183.06044 6543272 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" -184.06819 2243390 "Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O" -188.06178 1700617 "Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True" -192.03215 38802036 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -193.03557 4057074 -194.02925 13329931 -194.05229 503332 "Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O" -195.03253 1521193 -196.06818 1265248 "Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O" -197.07594 760052 "Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F" -206.04793 5105568 "Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3" -207.05124 1003574 -208.04492 1958589 -209.0116 466550 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -209.07599 1014596 "Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F" -212.0631 835311 "Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False" -215.06204 2906009 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" -216.06543 415564 -217.0592 1215493 -225.07085 432914 "Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True" -278.1087 1359974 "Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True" -294.10342 880516 "Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True" -299.11844 402059 - -NAME: Etoxazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2491.5 -PRECURSORMZ: 359.16888 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H23F2NO2 -INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N -INCHI: -SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 144 -71.08549 823223 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03852 2324244 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 909003 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 1290911 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06986 409462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 914696 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03853 726742 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 392690 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05421 7342728 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05757 513805 -102.04637 606354 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 2338625 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.53146 436086 -105.06987 3286140 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.0491 3362158 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -113.01954 513790 "Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" -115.05418 6383040 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 2214493 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06979 2983212 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07756 468875 -118.52889 783138 -119.0491 1021400 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -119.08548 2815089 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.05693 394343 "Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -120.08069 747806 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06474 1621575 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True" -127.03529 2595807 "Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True" -128.06194 2555466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 4106092 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.53758 483520 -130.07756 592179 -131.04909 4807371 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05243 1144492 -133.06471 5243308 "Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True" -134.06805 1059376 -135.04393 3032000 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.08028 1172674 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True" -139.02269 1961805 -140.03053 2830038 "Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True" -141.01451 38349328 "Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True" -141.0257 3822274 -142.01794 2315576 -143.08539 507125 "Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.08072 895334 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.0647 2279366 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True" -146.07257 957588 "Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" -147.08034 5411630 "Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -148.07555 5745672 "Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True" -154.04614 1730833 "Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True" -155.06035 489124 -158.04111 1008792 "Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" -158.07259 392936 -159.08038 3945741 "Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True" -160.07568 1445220 "Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True" -161.09601 15008277 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -162.09934 1913265 -163.07521 1779625 "Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True" -163.11159 547580 "Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" -172.08812 1062395 -173.09608 390456 "Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True" -174.0912 595282 "Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True" -175.11172 6275826 "Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True" -176.10695 20087684 "Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True" -177.11023 3078618 -177.1273 598413 "Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True" -182.04103 1093603 "Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True" -186.12769 813270 "Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N" -187.11165 32161936 "Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True" -188.11498 4747093 -189.12712 937021 "Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True" -191.10655 407575 "Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" -191.14281 763180 "Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True" -201.1273 3231293 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" -202.13513 8040157 -203.10651 2926657 "Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True" -203.13861 1706550 -204.13828 24373282 "Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True" -205.14154 5864302 -206.12569 483633 -216.0619 1911850 "Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N" -217.0703 482743 "Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2" -218.15388 2470801 "Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True" -220.14571 849064 -229.06972 1344586 "Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2" -230.07811 583436 "Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N" -232.13309 661919 "Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True" -242.07741 1199680 "Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N" -243.0863 598112 "Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2" -244.05678 5450486 "Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO" -245.06486 5897701 "Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2" -246.06746 749036 -254.09734 1159658 "Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO" -256.09302 1088570 "Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N" -257.10126 1560695 "Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2" -258.0726 2377826 "Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True" -259.07532 431529 -268.11307 437162 "Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO" -270.07233 13535019 "Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True" -271.07489 2128471 -272.12436 1392408 "Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N" -273.09582 3277308 "Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False" -274.0672 5599291 "Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True" -275.07034 786627 -284.08801 3420436 "Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True" -284.10785 396583 "Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True" -285.09604 7304372 "Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False" -286.10342 2594446 -287.12421 739229 "Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O" -288.08295 749720 "Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True" -294.16528 2697498 "Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN" -295.16864 470029 -296.14456 3233900 "Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True" -297.1477 477878 -298.1037 696441 "Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True" -298.14029 1491603 "Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True" -299.12412 775531 "Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True" -300.11939 28029058 "Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True" -301.12268 4898649 -302.09857 14561452 "Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True" -303.10156 1956321 -306.12863 456581 "Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO" -310.16006 413002 "Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True" -311.16785 4202622 -312.15625 481173 "Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N" -312.17587 5277008 "Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True" -313.17908 1541592 -314.13486 4603364 "Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True" -315.13745 1284063 -316.15103 529336 "Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True" -321.15234 462266 -322.16049 477463 "Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True" -324.13919 706121 "Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True" -330.12982 23645208 "Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True" -331.13318 6445398 -332.1362 767018 -339.16287 4693150 -340.17084 5552209 "Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True" -341.17407 1090521 -342.12979 1221142 "Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2" -344.14554 6455454 "Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True" -345.14893 1487209 -358.16104 1122816 "Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2" -359.16888 8156903 "Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False" -360.17233 1786570 - -NAME: Fenarimol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2638.9 -PRECURSORMZ: 330.03189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H12Cl2N2O -INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 82 -71.08549 670201 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01504 595705 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2925243 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03072 1037844 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03851 1107208 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -79.02904 4816816 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" -80.03684 1462167 -85.10114 869828 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.0229 834179 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0307 1284801 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.03348 775182 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06986 820052 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.52684 1717461 -94.53465 615485 -97.10116 667022 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -102.04637 776070 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -107.02391 22439006 "Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" -108.02724 2163833 -110.99952 3475377 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00736 4267396 -112.99651 2228168 -114.00442 1790463 -128.04933 815041 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -128.06189 870423 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.04456 1195002 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -129.06973 1210518 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -137.01562 625914 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" -138.99442 53122348 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00557 4566163 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99773 4070888 -140.99139 17512968 -141.9948 1202613 -148.00726 582654 -150.04634 1234035 -151.05408 1178591 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06195 3887622 -153.06525 646410 -163.05403 1208434 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.0618 875885 -174.01038 595067 "Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True" -176.06201 1447263 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -178.07756 557706 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -183.05521 2459753 "Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True" -186.04642 651930 -187.05409 2928918 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06192 1831976 -189.06975 3665449 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.02902 1574258 "Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False" -190.07307 601008 -191.0369 7709706 "Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" -192.04022 1142713 -193.03403 2492507 -199.03084 687335 "Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" -212.04919 545306 "Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N" -214.06502 1904794 "Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N" -215.0256 937784 "Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True" -217.01633 776094 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" -219.03189 21464542 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" -220.03516 2756768 -221.0289 6879330 "Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O" -222.03212 972017 -223.03075 2085457 "Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True" -225.02766 769996 "Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2" -242.08371 878355 -243.09196 935972 "Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True" -250.04166 845536 "Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True" -251.00234 22635662 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" -252.00565 3326096 -252.99931 14305152 -254.00264 1975343 -254.99631 2496820 -277.0527 1290393 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True" -278.06149 589169 -279.0687 973641 "Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True" -295.06323 7863919 "Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True" -296.06662 1564646 -297.06018 2637744 -313.02911 826499 "Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True" -330.03189 4892489 "Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False" -331.0351 1080556 -332.02896 3088452 -333.03244 592646 - -NAME: Fluquinconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2744.9 -PRECURSORMZ: 347.8204 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H8Cl2FN5O -INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -81.01358 1289057 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" -94.02142 1609255 -100.0182 1968195 "Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N" -108.02444 12140298 "Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True" -108.98404 3040830 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -123.99493 4653508 "Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.99193 1613372 -132.96063 1704872 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.02748 2541698 -134.95766 1435434 -153.49156 1304755 -162.02245 1596435 "Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False" -163.03024 2315931 "Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True" -170.01967 1593242 "Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN" -170.96376 1786652 "Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False" -172.96089 1719086 -244.02005 3025268 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" -258.02319 1872765 -263.0491 1302540 "Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4" -272.01474 8430260 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False" -274.01181 2714389 "Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O" -278.06003 2173287 -286.01794 9264219 "Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True" -288.01489 2915285 "Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O" -298.01807 18740878 "Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True" -299.02152 2915475 -300.01508 6215115 -306.9837 2154262 "Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" -308.98074 1457014 "Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O" -313.02875 16573859 "Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True" -314.03241 2695700 -315.02573 5301050 "Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4" -340.03989 124717632 "Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True" -341.04352 20615764 -342.03674 39894556 -343.04047 6504804 - -NAME: Flusilazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2204.8 -PRECURSORMZ: 315.10016 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H15F2N3Si -INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N -INCHI: -SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -77.03853 1158263 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.03851 1002387 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04638 1401026 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05421 2696071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -109.04477 1402735 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" -123.00593 3160621 "Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi" -128.02734 4238068 "Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3" -137.0152 1247905 "Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2" -139.03723 2350812 "Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True" -150.04636 3303032 "Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3" -151.05409 5032029 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 7226126 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -153.06526 1725950 -155.03217 9296184 "Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si" -156.03548 1105660 -162.97023 1153571 -163.05412 1246724 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06184 1611630 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" -165.06984 8603766 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.01794 1684393 -166.07315 1905300 -170.05244 1542567 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" -173.98109 2400518 "Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi" -179.06032 1275898 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -183.06041 3027305 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" -200.98676 5601740 -204.03232 2087135 -206.05437 28165986 "Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True" -207.05768 3096774 -208.05113 1056410 -213.05292 1041774 "Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True" -217.02795 2767585 "Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True" -219.04353 3066975 "Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True" -220.07004 9147304 "Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True" -224.06485 5380861 "Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si" -231.04362 2915397 "Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True" -233.05914 100236896 "Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True" -234.0631 12091318 -235.05589 4936842 -246.06699 4185578 -251.06963 9236836 "Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi" -252.07362 1165000 -300.07614 4710592 "Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True" -314.09168 8096411 "Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si" -315.10016 3931112 - -NAME: Flutriafol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2126.7 -PRECURSORMZ: 296.14093 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H13F2N3O -INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -71.08549 940191 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02293 2870467 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -82.03996 8296118 "Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04773 9368567 -94.02133 618521 "Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" -95.02912 5892988 "Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.03693 864981 "Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" -109.04479 1862757 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" -113.03971 976486 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -123.02395 60428452 "Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02734 3755203 -138.04747 1497797 "Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False" -164.06172 30301746 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" -165.06522 3234874 -169.04459 875485 "Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F" -170.05254 3336211 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" -177.04651 721854 "Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True" -178.05429 1774418 -179.04359 691676 "Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2" -183.06041 879355 "Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True" -188.04314 844864 -198.04746 676295 "Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False" -201.05093 2272442 "Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True" -213.99322 836998 -214.05864 693542 -219.06151 25785398 "Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True" -220.06482 3504351 - -NAME: Hexaconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2125.5 -PRECURSORMZ: 281.05115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H17Cl2N3O -INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 78 -70.07771 471299 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08552 961984 "Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -75.02294 882875 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03997 20313164 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 16717919 -84.05115 988773 -85.06477 386637 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True" -85.10116 1229440 "Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" -89.03855 1335250 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.02914 538451 -99.02286 766326 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04638 381530 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -108.98395 1108567 "Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.04481 1250968 -109.99175 451810 -110.99957 1898976 "Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00744 739131 -113.03984 477809 "Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5" -114.04648 390690 -115.05421 910209 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -124.02737 999879 "Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O" -125.01522 2707896 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.01228 773756 -131.04913 563812 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -136.00746 958524 -138.0475 501251 -139.00568 2290502 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.00276 668055 -142.07767 517245 -143.08553 890580 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.96062 594453 "Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.97621 2553312 "Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -148.97333 1923372 -149.01529 522053 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -153.01007 514209 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" -158.97629 8857726 "Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97957 612653 -160.97331 5680816 -161.97658 647788 -162.97035 1317060 -167.08542 404691 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -170.9762 911401 "Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" -172.95563 9107831 "Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95894 621762 -174.97119 14626509 "Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True" -175.97452 959477 -176.96823 6557888 -177.97156 405001 -178.05431 1892483 -178.96526 809461 -179.04352 695831 -180.05133 578819 -184.9919 599997 "Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -186.98891 1136936 -187.97896 661225 "Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False" -188.04312 655342 -188.98666 1704852 "Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" -189.97614 446378 -190.98387 617181 -213.02324 1797212 "Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True" -213.9933 37508360 -214.99651 4488483 -215.02019 1003246 -215.9904 23643660 -216.99362 2609010 -217.98744 3763424 -220.06488 694840 -231.03383 9815807 "Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True" -232.03711 1120655 -233.03084 6273470 -234.03398 740520 -235.02791 981650 -256.00375 5845720 "Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" -257.00714 679775 -258.00092 3617490 -259.00458 388104 -259.99802 502557 -278.10553 1078804 "Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True" - -NAME: Nuarimol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2440.1 -PRECURSORMZ: 314.0614 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H12ClFN2O -INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 102 -74.01505 554866 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 3019464 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.0307 531990 "Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03852 487245 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -79.02904 4850430 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" -80.03685 1450963 -85.02601 1144187 -85.10114 503153 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.0229 425903 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0307 454083 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.03346 667561 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06987 604295 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.52683 769626 -94.02132 448066 -95.02908 2844297 "Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.03691 695908 -98.03616 488356 -103.52988 1024818 -104.06198 466403 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06986 485936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.02392 23990402 "Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" -108.02721 1680102 -110.9995 1719322 "Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00734 4597122 -112.99649 1374069 -113.03954 770367 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -114.00442 1719256 -120.03691 897357 -123.02393 17954754 "Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02734 1236054 -129.0446 751876 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -129.06975 862214 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.02908 566320 "Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True" -131.0854 372047 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.03682 670650 -133.04468 478919 "Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" -138.99442 36646700 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 1940782 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99773 2534118 -140.99139 11951116 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" -141.99483 829671 -147.04768 463992 -148.05551 1105021 "Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" -149.02328 395412 -150.04628 513922 -152.06198 504494 -155.0602 441640 -158.03999 436911 "Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True" -168.03691 589364 -169.04468 642426 -170.0525 4201439 -171.06033 1280596 -174.05873 1099569 -175.06656 8646483 "Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" -176.06979 1261020 -181.04466 872685 "Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True" -182.05254 525673 -183.06042 2904613 "Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True" -184.06366 442108 -187.05414 1315392 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -191.03694 2205668 "Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" -193.03407 677239 -194.05252 681852 -196.06815 1049600 -197.05093 395906 "Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2" -199.0553 877211 "Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True" -201.04575 790741 "Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True" -202.05344 553273 -203.06136 20662322 "Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True" -204.06476 2676294 -205.04477 1554703 "Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True" -206.05263 1443941 -207.06041 7018120 "Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True" -208.06345 1818213 -209.01149 500756 -217.02136 666124 "Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" -219.03189 4831986 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" -220.03522 554730 -221.0289 1460259 "Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2" -222.07109 502452 "Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" -223.05554 372669 "Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True" -232.0556 1186560 "Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True" -234.07129 1571405 "Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True" -235.03192 35328760 "Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" -236.03523 4887810 -237.0289 11317503 -238.03221 1565107 -252.08177 482647 "Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True" -260.07458 531308 -261.08228 1931605 "Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True" -262.0899 883211 -263.09863 372243 "Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True" -277.07712 493782 "Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True" -278.08536 390067 -279.09274 7937537 "Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True" -280.09613 1467844 -297.05896 1448550 "Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True" -313.05356 594315 "Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O" -314.0614 9149115 "Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False" -315.06476 1868459 -316.05862 3051729 -317.06219 622964 - -NAME: Paclobutrazol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2084 -PRECURSORMZ: 281.05081 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H20ClN3O -INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N -INCHI: -SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -70.07766 777223 "Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -77.0385 1057042 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03991 4686852 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -87.04402 327086 -89.03849 3387576 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04635 802208 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05416 757170 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -98.9995 753027 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -101.03849 391656 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04631 728635 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05413 3810140 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06193 465570 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -112.05042 2274769 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05412 584565 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04933 452874 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.06974 758120 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -125.01514 26005248 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01848 2336147 -127.01213 8615826 -128.01546 733340 -128.06187 920166 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -131.04903 1215365 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05682 3377329 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" -133.06024 327068 -133.06461 704236 -137.01514 346953 "Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" -138.02296 5292454 -139.03075 1882017 "Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.01996 1615077 -141.06969 691516 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.01515 3578290 "Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" -151.01218 1299388 -152.02609 527776 "Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True" -153.03384 461322 "Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False" -164.02599 804393 "Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True" -165.01028 321132 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -167.02571 10998176 "Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True" -168.02901 925670 -169.0227 3343408 -170.02605 487824 -179.03694 764076 "Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True" -191.03691 1115233 "Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True" -206.04784 820318 "Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -208.04483 434325 -209.01141 357068 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -218.04785 4171030 "Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True" -219.05109 489032 -220.04486 1272641 -236.0583 31913978 "Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True" -237.06157 4053188 -238.05525 9724929 -239.05855 1252417 - -NAME: Penconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2037.7 -PRECURSORMZ: 281.05112 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H15Cl2N3 -INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N -INCHI: -SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 48 -75.0229 781707 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03993 1512594 "Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03851 1770592 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02286 1231502 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -101.03854 641461 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04635 2572725 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.05415 2852992 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.062 735470 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -122.99947 3844660 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -124.00734 1138949 -124.99654 1810725 -128.06192 1344626 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06972 1719375 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.00735 1287412 -137.01517 2984302 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00433 818464 -139.01218 1050652 -149.0152 991194 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02303 900272 -151.03081 1260510 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" -157.06343 1391602 -158.9762 51249868 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97954 3761743 -160.97314 33606048 -161.9765 2667514 -162.97018 5920022 -163.97353 873290 -171.98395 2695599 -172.99194 621594 "Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" -173.98108 1713296 -179.06215 693176 "Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" -184.99191 778049 "Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -185.99968 5883386 -186.98888 961392 -187.99667 3822187 -192.0321 4223768 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -194.02927 1330532 -201.0231 724835 "Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True" -204.0322 1753017 "Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.0479 2957324 "Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -208.04492 870276 -212.98535 4536072 -213.99318 954634 "Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3" -214.98238 2770725 -248.09474 61993232 "Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True" -249.09804 8792173 -250.09166 19806074 -251.09502 2773022 - -NAME: Propiconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2404.4 -PRECURSORMZ: 331.11655 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O2 -INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: -SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 83 -69.06986 374345 "Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07771 108591 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08551 246864 "Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -72.08886 33454 -75.02293 72094 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -81.06989 56877 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07772 188511 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08549 124321 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09336 129143 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10116 435326 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.07258 50625 "Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" -87.04408 49693 "Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" -89.03851 27953 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 58124 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06988 36372 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -97.0648 78188 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10121 59692 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -99.04407 128573 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11681 115079 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.06305 27917 -108.98392 146222 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99192 59752 -110.98106 83025 -111.1168 121702 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -111.98869 34389 -112.12456 84335 -113.13237 71737 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -114.06748 83247 -117.06982 30239 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07772 27283 -122.99961 32219 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.13245 21243 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -127.07531 26058 "Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True" -127.14804 64824 -128.04678 175212 -129.05452 854890 -131.08543 75905 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -136.00728 39586 -137.98663 39426 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.99454 122317 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -141.06984 24927 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.06245 20461 -144.9605 44289 -146.05731 66395 -146.95763 147665 -147.06512 363193 -149.02318 202908 -153.16408 23730 -158.97627 81515 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97314 42487 -162.97017 24191 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" -165.07008 40091 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -172.95558 2041850 "Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95895 55413 -174.95261 1562774 -175.14818 29927 -175.95593 43979 -176.94969 189062 -177.95302 25521 -190.96605 548220 "Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" -191.96922 55277 -192.96315 405076 "Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2" -194.96008 72286 -204.03244 23377 "Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.04823 28156 "Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -209.02925 64311 -219.13808 27649 -223.16927 23549 -237.05829 90879 "Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O" -242.18291 41829 -257.22656 22433 -259.02869 1172930 "Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" -259.1904 24726 -260.03201 66855 -260.19412 33289 -261.02573 835554 -262.02896 96908 -263.02277 150739 -272.02679 29535 -282.05261 22174 "Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3" -324.98645 25470 -327.25314 51232 -429.0892 39122 - -NAME: Propiconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2412 -PRECURSORMZ: 306.10004 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O2 -INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: -SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -67.05418 552821 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.06202 1030209 "Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False" -69.06982 3584596 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07767 296247 "Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -74.01501 327151 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02289 423811 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03995 412855 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -85.06477 502707 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True" -85.10113 405487 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.07256 979517 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" -99.02284 440748 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98392 1425409 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99174 640839 -110.98093 740707 -122.99948 723636 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -128.00218 311983 "Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N" -128.06192 703160 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -136.00735 454881 -137.98656 670044 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.99443 974958 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99138 296370 -144.96043 738910 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.97612 958672 "Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -148.97328 421393 -158.9762 1238744 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97322 768016 -162.97041 313978 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" -172.95554 27286380 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95885 2084001 -174.95248 17524622 -175.95583 1373581 -176.94952 2821346 -190.96594 9788582 "Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" -191.96925 742698 -192.9631 6309526 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" -193.96643 443129 -194.96013 1008784 -206.04793 605781 "Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -256.00366 275476 "Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" -259.02862 16228730 "Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" -260.03195 2049103 -261.0256 10371682 -262.02893 1315964 -263.02258 1715132 - -NAME: Tebuconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2434.3 -PRECURSORMZ: 294.11774 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H22ClN3O -INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -67.05418 607234 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True" -70.03995 5693050 "Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -77.03853 1026488 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 322875 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 387318 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 385668 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03995 5327692 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 4562284 -85.06475 1316042 "Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True" -85.10114 1544027 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -89.03853 3420965 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04639 661825 "Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05419 763119 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -98.99954 1153934 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.08038 401386 "Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -102.04636 335839 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05417 2872456 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -113.01512 336836 "Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" -115.05418 574010 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 326450 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -125.01518 27428650 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.0185 2004723 -127.01217 9155065 -128.0619 1995640 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06973 1886801 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07761 488698 -138.023 2164505 -139.03079 2351902 "Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.02002 945208 -141.0278 1233634 -145.0647 535432 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -150.10251 1154491 "Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -151.03081 371038 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -153.04646 2277470 "Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -155.06023 1360103 -162.02301 1040506 -163.03081 5861830 "Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.0342 1407540 -164.11816 539679 "Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True" -165.02792 3574452 -165.04649 1641240 "Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" -166.04982 521266 -167.04355 853152 -168.11307 1260663 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -181.04131 500657 "Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" -183.03841 334641 -192.03212 704434 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -205.07787 755154 "Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True" -207.09346 2399679 "Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True" -208.09683 446162 -209.0905 673128 -250.074 31522050 "Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True" -251.07732 3957559 -252.07097 9784922 -253.07431 1224176 -274.11029 1039882 "Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True" -276.10751 343220 - -NAME: Tetraconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2000.4 -PRECURSORMZ: 343.69571 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H11Cl2F4N3O -INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -82.03997 1732578 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03856 1807605 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02293 1455918 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -101.0009 1827911 "Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True" -102.04641 2180031 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.05421 1633578 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.99954 1947191 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01524 2014918 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -129.06981 870774 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.00745 7076328 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" -137.01523 3412645 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00444 2388037 -139.01222 1031605 "Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2" -149.01529 2164217 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02307 1748540 "Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3" -151.01227 1138894 "Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2" -152.00236 1108819 "Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O" -155.00568 841697 "Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF" -158.97627 8414278 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97331 5608647 "Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2" -163.00566 1626878 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" -169.02145 1030308 "Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF" -170.97626 9482360 "Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" -171.98404 2159878 "Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False" -172.97339 6383674 "Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2" -173.98117 1413345 -174.9704 1361189 -183.0791 838764 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.99199 2360936 "Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -185.97461 1373520 "Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO" -186.98898 1624848 "Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2" -187.97162 910047 "Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO" -190.98244 3624490 "Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F" -191.03702 1100721 "Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2" -192.97968 1866486 "Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3" -204.03232 2570214 "Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.02934 826459 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" -212.98544 991765 "Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4" -218.04804 3796232 "Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" -220.045 1117666 -254.02451 3515113 "Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True" -256.02154 2055892 -267.01935 3046316 "Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True" -336.052 81645312 -337.05554 11051118 -338.04883 26127950 -339.0527 3540245 - -NAME: Triadimenol_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2056.9 -PRECURSORMZ: 283.04742 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18ClN3O2 -INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 54 -70.03994 5573554 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.0433 239457 -72.98392 430453 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.04674 566755 -75.0229 754606 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03852 434100 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 435733 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 422642 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03994 373877 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04771 466221 -84.05562 667667 -84.09332 323733 "Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.0396 1126299 "Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O" -98.99955 2313350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.00735 1039654 -100.99662 517532 -102.0044 357497 -110.03487 298080 "Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99956 616215 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.05045 20693084 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -113.01516 463310 "Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" -113.05375 1673398 -126.99445 827883 "Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00223 15175712 "Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -129.00555 1474989 -129.9993 4895978 -131.00259 356520 -131.0854 326271 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -139.0056 627460 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.01001 1329526 "Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" -143.00713 350436 -147.06543 233733 -150.10248 1612782 "Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -153.02129 495638 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -154.02895 257340 "Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO" -168.11305 15995738 "Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.00496 558143 "Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" -169.11034 252224 "Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2" -169.11633 1541469 -170.0127 491753 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" -171.00198 222963 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" -172.00975 247660 -180.03223 326948 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" -181.0162 489388 "Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" -182.02925 230809 -183.05718 447645 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" -208.02712 1167855 "Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" -209.01158 335330 "Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True" -210.02412 323230 -211.05194 401232 "Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True" -221.08426 268518 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" -238.03764 260048 "Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" -281.05096 384385 -355.06964 475338 - -NAME: Triadimenol_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2070.7 -PRECURSORMZ: 293.17468 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18ClN3O2 -INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 116 -69.06983 31011 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 297883 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.04909 17117 "Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True" -73.02839 42882 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -75.02293 51576 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 51048 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 16245 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 18575 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 24345 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07766 51031 "Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False" -83.08547 20897 "Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -84.09334 24526 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.02836 64170 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -87.04404 22843 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.03853 24431 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05418 66193 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04909 58421 "Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08548 62275 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.0362 25746 -99.04398 139191 -99.11676 16823 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -100.00736 64326 -100.9966 22257 -102.04638 19994 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -104.06197 60791 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06984 23395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -110.10888 24101 -111.04414 25138 -111.11675 24716 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.05044 1143564 "Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -113.03841 39769 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.05375 118585 -113.13238 86642 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -115.05416 20056 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06977 21914 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08546 18047 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.0647 29865 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -126.06743 31281 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -127.03885 42921 -127.05402 41393 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.00224 853459 "Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -128.06192 27589 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.00557 76517 -129.06973 51519 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.99931 275135 -131.00262 15333 -131.08543 57996 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -134.03612 18969 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" -137.13235 16665 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -139.00558 52933 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.05414 52327 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.07526 55566 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" -140.08298 11537 "Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O" -141.01004 92435 "Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" -141.0697 146043 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.0071 15221 -144.05687 12078 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.0647 20655 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07253 14363 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -147.08029 16273 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -149.02324 13808 -150.10243 102464 "Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -151.02408 17352 -151.07524 13638 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" -153.0213 35499 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -153.06972 41551 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -158.97621 12844 "Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2" -160.08812 17677 "Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN" -161.09598 20554 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -164.06187 12605 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" -168.11307 970706 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.00485 69996 "Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" -169.11639 85442 -170.0127 23999 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" -171.01062 30631 -174.06754 28102 -174.10364 22297 "Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False" -175.11159 15838 "Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True" -177.09094 12674 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" -178.07753 13812 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -181.06441 32982 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -181.08556 17517 -181.10098 23295 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -183.05678 17812 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" -183.08026 15816 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -186.09927 14638 -190.09866 12767 -191.10644 22936 "Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" -194.10875 14567 "Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O" -196.98492 13270 -199.04239 14929 -199.11166 13967 "Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O" -205.1012 14858 "Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2" -205.12233 13435 "Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2" -207.11676 27720 "Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2" -210.01102 18515 "Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN" -210.10346 19668 "Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3" -210.99068 16773 -211.0753 23833 "Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False" -225.04276 29936 "Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True" -226.99541 12703 -232.12434 19258 -238.03749 45679 "Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" -238.96753 46343 "Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2" -240.94694 13418 -242.11723 22833 -248.09468 13129 "Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3" -252.98325 61236 "Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2" -254.96223 21968 -268.9783 19818 -270.96698 18716 -299.00693 14375 -411.13229 139426 -412.13275 46888 -413.12875 29185 -415.03662 14564 - -NAME: Metconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2520.1 -PRECURSORMZ: 319.14459 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H22ClN3O -INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 126 -69.06984 882078 "Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.03996 4149192 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.08549 1409850 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03853 611040 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 811896 "Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" -82.03995 3954402 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04777 3650502 -84.09334 401911 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.10114 934127 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" -86.07256 1959560 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False" -89.03854 2812979 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04641 541792 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05421 1258662 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06988 261231 "Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -95.0855 704267 "Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -97.06477 1205100 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10116 535350 "Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" -98.03622 276018 -98.10452 221839 -98.99955 536152 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11678 351115 "Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True" -100.99662 225875 -102.04637 333693 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05418 735903 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -107.08549 2125080 "Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" -109.10117 343069 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" -110.07109 446339 "Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" -110.10895 508792 -111.08041 274252 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True" -112.00738 439576 -112.12462 212413 -113.13237 226486 "Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True" -114.06756 214888 -115.05418 3375800 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06198 1397111 "Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.0698 2307557 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -118.0776 255978 -125.01519 20764222 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -125.09603 4168928 "Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True" -126.01851 1375912 -126.0994 346934 -127.0122 5637092 -127.05401 220404 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06194 1347333 "Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -129.06975 3108183 "Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" -130.07764 786665 -131.08543 580613 "Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" -138.02298 474211 -138.06613 4327012 "Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" -139.03081 2219602 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.02004 487597 -141.02783 808132 -141.06976 4606048 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07323 697413 -143.08546 345028 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.0569 300115 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.06471 4283698 "Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False" -146.06808 259802 -147.08032 649273 -149.02328 211331 -151.03081 1312828 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -151.14806 339599 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" -152.03868 395309 -152.06189 745338 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -152.08159 286154 "Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True" -153.04645 1527358 "Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -153.08952 2407912 -154.07758 445458 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" -155.08543 883600 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.08037 1119865 "Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False" -162.02293 278901 -163.03082 1638629 "Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.03864 576500 -165.02791 1540915 -165.06976 745901 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07773 325204 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.0257 354659 -167.06212 711822 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" -167.08543 937760 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.03358 312350 "Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False" -169.101 235590 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -175.03082 647027 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" -176.03865 949730 -176.11816 461702 "Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True" -177.0464 966272 "Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" -178.03575 462615 -178.0777 524449 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02573 2162436 "Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" -179.04343 457091 -179.0622 247358 "Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" -180.03355 1064754 "Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" -181.04132 2022312 "Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" -181.10107 256696 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.03044 552995 -182.10901 411435 "Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False" -183.03842 474055 -189.04643 444184 "Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True" -191.06212 258081 "Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True" -192.03217 718874 -193.04144 1062642 "Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" -194.04922 1291665 "Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False" -195.03851 686692 -196.04628 366825 -197.13238 859350 "Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True" -207.05705 720667 "Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True" -209.10902 235960 "Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True" -215.14308 956620 "Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True" -217.07785 1450905 "Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True" -219.09341 1197994 "Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True" -221.07265 521367 "Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True" -232.10127 1670206 -233.10442 257786 -234.09828 553362 -235.08832 1468234 "Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True" -237.08537 698565 -239.004 229278 "Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O" -248.0584 1270709 "Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" -250.05547 408103 -250.11176 2773806 "Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False" -251.11507 310111 -252.10869 876147 "Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O" -262.074 885440 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" -264.07098 276198 -301.13397 791926 -303.13095 235751 -319.14459 529161 "Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False" - -NAME: Triflumizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2061.5 -PRECURSORMZ: 345.08514 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H15ClF3N3O -INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N -INCHI: -SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 128 -68.03688 2151173 -69.03346 156091 -69.06984 338400 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08549 197308 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -73.06475 843795 "Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True" -74.01502 122948 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 135209 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -81.04472 473101 "Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True" -81.06988 397246 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 329178 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -88.05185 93187 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" -91.05422 124680 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.01354 116713 "Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F" -93.06988 93003 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 112167 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -99.04401 124738 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" -108.98399 194844 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -114.06752 89051 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" -119.01023 93398 "Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3" -119.0491 95727 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -119.0855 88159 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -123.04399 126512 -124.01815 100989 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" -125.01969 856111 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" -126.06743 88613 -132.01807 333423 "Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O" -134.03996 109009 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" -138.02751 92903 "Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3" -141.06975 87000 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.01028 956554 "Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True" -144.01808 1901401 "Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False" -145.03218 451039 "Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2" -148.0304 147924 "Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3" -150.01053 305728 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.02313 100416 -152.02628 188154 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -152.06203 166826 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -154.99319 413995 "Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO" -155.06024 220787 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.01802 99217 "Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O" -156.09335 88642 "Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3" -156.99623 510231 "Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2" -158.98073 374419 "Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True" -159.98846 208195 "Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False" -160.97777 139021 "Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO" -163.01825 110984 "Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O" -163.02266 321139 "Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2" -164.0305 724143 "Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N" -165.03845 239687 -165.06984 233984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -168.00104 386587 "Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN" -169.00896 113606 "Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO" -170.02115 1478655 "Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N" -171.02901 309026 -174.0042 92792 "Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3" -176.01329 143407 "Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO" -178.98692 4811641 "Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" -179.99028 572582 -180.98395 1511588 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.98743 257386 -182.0713 186634 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" -183.07979 127636 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.03685 1314494 "Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N" -185.04005 178296 -185.09601 137566 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -185.99164 2630093 "Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N" -186.995 236738 -187.98865 955849 "Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO" -189.02583 168051 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" -189.07001 160727 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.02905 266229 "Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO" -191.00092 171767 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.10658 133321 "Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3" -192.03653 155572 "Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3" -196.0134 192366 "Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True" -197.04469 130030 "Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O" -197.99173 409877 "Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N" -198.01126 173190 "Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO" -198.99942 1948872 "Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O" -200.00725 1180537 "Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N" -200.99646 764315 "Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3" -201.01062 98184 -202.0043 350911 -203.02434 247216 "Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False" -204.04921 95950 "Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3" -204.99011 596954 "Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False" -205.99789 8651088 "Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True" -207.00114 926178 -207.99492 3009454 "Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN" -208.07294 148460 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" -208.99817 446446 -216.00232 240666 "Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO" -217.03963 228926 "Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" -218.04794 5145313 "Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True" -219.00574 2043698 "Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False" -220.04492 2221995 "Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3" -221.00269 831192 -221.08437 829331 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" -222.01096 228639 "Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN" -223.04759 137097 "Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2" -224.0555 530126 "Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O" -225.00249 381968 "Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2" -231.06036 134252 "Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O" -232.00717 446568 "Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3" -234.0041 242479 "Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3" -237.05074 136088 "Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False" -240.0385 151488 "Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N" -246.02292 101392 "Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3" -248.04474 760931 "Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N" -250.06033 695362 -251.06606 180296 -252.01331 736888 "Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True" -252.05743 150569 -254.01024 176969 -260.04486 140330 "Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N" -266.02899 286687 "Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True" -272.01953 522439 "Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True" -274.01654 167613 -278.05539 6647038 "Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True" -279.05866 826844 -280.0524 2102942 -284.03946 254906 "Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True" -286.0354 775600 "Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True" -287.04315 2451502 "Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False" -288.04639 535239 -289.04013 763960 -290.0434 104138 -302.03033 89311 "Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True" - -NAME: Triticonazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2553 -PRECURSORMZ: 309.25729 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H20ClN3O -INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N -INCHI: -SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 124 -67.05417 236158 "Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" -69.0698 126036 "Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07765 338013 "Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" -77.0385 309219 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05416 248855 "Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" -81.06982 453375 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03992 1740565 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.08543 2980655 "Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -84.09328 142023 "Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -89.03849 679677 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05416 432758 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06983 123483 "Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True" -95.04906 113252 "Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08544 452461 "Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -97.1011 137066 "Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True" -99.04395 115126 -102.04629 224259 "Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" -103.05412 219676 "Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True" -105.06979 113809 "Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" -107.0854 110550 "Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" -109.1011 145530 "Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" -111.11671 164443 "Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True" -113.03838 134653 "Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True" -114.04633 366684 -115.0541 4502036 "Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" -116.06191 1616278 "Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False" -117.06972 221917 "Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True" -123.08022 121929 "Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True" -123.11663 180171 "Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True" -125.01512 1874840 "Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.06734 370137 -127.01214 994760 -127.05406 310887 "Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True" -128.06187 1560234 "Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" -129.06969 1406486 "Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True" -130.07756 235666 -136.00728 119512 -138.99432 301481 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -139.054 587656 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.06183 123905 "Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O" -141.06967 1179629 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07759 757457 -143.0854 360927 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.05678 110629 -149.01515 784498 "Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.02293 409918 -151.03078 1612699 "Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True" -152.02014 229441 -152.0619 807988 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -153.06967 1144466 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07732 292219 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" -155.06018 571027 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.09328 110377 -157.06465 1537214 -158.06804 236949 -162.02295 126573 -163.03075 503560 "Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True" -164.03854 194912 -165.02783 272602 -165.06975 1503287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07758 937081 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08099 131651 -167.08536 2250558 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.08876 352672 -169.06453 265461 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07237 347761 "Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN" -175.03078 803015 "Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True" -176.03859 184821 -177.02777 261483 -177.0464 1367494 "Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True" -178.04974 229000 -178.0775 440742 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02566 1988403 "Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True" -179.08528 937103 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.02881 118476 -180.08874 216504 -180.09308 911822 "Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False" -181.02268 459606 -181.10097 2302111 "Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" -182.10887 7336740 "Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False" -183.11223 1169311 -184.08804 192261 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" -185.0959 249081 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -187.03075 112496 "Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True" -189.04636 338863 "Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" -191.00084 495535 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.02553 420605 "Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True" -191.10631 226863 -192.03339 205470 "Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False" -192.98035 119135 -193.04973 140443 -195.1167 3059716 "Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True" -196.11993 482277 -202.05418 589110 -203.05753 127307 -204.05127 239095 -205.04138 895087 "Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True" -205.12234 110788 -207.03825 164475 -213.12715 641266 "Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True" -215.06197 1469584 "Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True" -216.06534 181036 -217.07773 8689338 "Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True" -218.08102 1278002 -219.07472 3153675 -220.06484 1628396 "Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False" -220.07791 359166 -221.08426 524382 "Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True" -222.06189 426198 -230.08559 498004 -232.08276 151124 -233.0725 399473 "Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True" -235.0882 10954529 "Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True" -236.09151 1553952 -237.08518 3468018 -238.08853 484982 -247.08818 115346 "Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False" -248.09615 261124 "Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False" -282.05023 139475 -284.09445 319407 "Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True" -299.1182 2477713 -300.1214 443311 -301.11523 817755 "Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O" -302.11835 110075 - -NAME: Ipconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2595 -PRECURSORMZ: 333.15979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24ClN3O -INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 138 -67.05418 586560 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" -69.06982 634401 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.03994 3400668 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.08547 326996 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03851 661226 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 929381 "Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True" -81.06985 722679 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03994 4977468 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04774 6095776 -84.09331 451709 "Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.06471 779045 "Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True" -85.10113 1047610 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" -89.03852 2506335 "Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04637 517892 "Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05419 1267572 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06986 1467767 "Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True" -95.08546 1628373 "Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" -96.09327 279496 "Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False" -97.06477 504945 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10115 882880 "Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True" -98.03618 440691 -98.07253 404021 "Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True" -98.99951 542819 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.99662 280314 -102.04636 259443 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05415 653577 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.06985 328234 "Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.08548 309623 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True" -110.07107 251299 "Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" -110.10894 266568 -111.08038 570607 "Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True" -111.11677 715505 "Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True" -112.00737 207590 -113.13235 210904 "Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True" -115.05416 2786656 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06196 1154411 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.06978 1400644 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -121.1011 1930825 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" -123.11671 253976 "Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True" -125.01517 18560266 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -125.13239 999734 "Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True" -126.01849 1498743 -127.01219 5888634 -127.05396 229670 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.01556 427626 -128.0619 1479746 "Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -129.06972 7682746 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" -130.07318 1112289 -131.08542 355540 "Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" -138.02298 569649 -138.06609 2452478 "Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" -139.03081 2927696 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -139.11159 1130454 "Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True" -140.01984 339089 -141.02779 636179 -141.06972 1969590 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 463761 -143.08543 214696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.0569 264527 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.06468 2574126 -146.07243 294322 -147.08031 436884 -149.01517 243376 "Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" -149.09598 254526 -151.03082 1185411 "Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -152.03864 380711 -152.08171 2056397 "Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True" -153.0464 1687281 "Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -154.0775 342372 -155.08537 713588 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.0804 384984 -163.03076 1023709 "Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.03857 1736510 -165.04654 1168167 "Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" -165.06982 1429658 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.03569 940576 -166.09738 432258 "Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True" -167.04341 313607 -167.06212 806068 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" -167.08543 2096462 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09318 863032 "Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O" -169.10109 645634 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -175.03082 701913 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" -176.03854 291916 -177.02783 213841 -177.04648 2086446 "Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" -178.04973 441307 -179.02571 2010972 "Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" -179.04346 754427 -180.03343 768767 "Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" -180.11305 1433866 "Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True" -181.02275 748239 -181.10089 418932 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.04927 446289 "Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False" -189.0464 438982 "Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" -190.13371 1020129 "Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True" -191.06201 492762 "Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True" -192.03201 235351 -193.04082 447275 "Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" -195.05707 857606 "Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True" -197.05414 187827 -203.06204 1567899 "Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True" -204.07002 615694 -205.05917 694595 -206.06726 264417 -207.05704 453614 "Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True" -208.07283 241663 -208.14427 296716 "Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True" -211.14803 699157 "Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -221.07266 1024262 "Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True" -222.08084 302324 "Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False" -223.06973 476220 -223.12462 240324 "Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True" -229.15862 656532 "Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True" -231.09344 683317 "Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True" -233.10908 877548 "Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True" -235.10588 223880 -246.11681 737316 -248.05836 782792 "Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" -248.11368 220005 -249.1039 3299884 "Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True" -250.05548 259300 -250.10683 494138 -251.10088 1623564 -252.10431 199882 -253.11633 191677 -262.074 712107 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" -264.07089 229266 -264.12738 1390572 "Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True" -265.13052 243719 -266.12424 446048 "Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O" -272.09467 1342335 "Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True" -273.09802 208088 -274.09177 398722 -315.14929 843286 -317.14648 279230 "Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O" -318.13675 472244 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True" -333.15979 441118 "Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False" - -NAME: Fuberidazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1921.2 -PRECURSORMZ: 184.0631 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H8N2O -INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -75.02293 366866 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 582142 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -78.0464 672001 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False" -90.03384 993572 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05421 401085 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.03124 877233 -102.04637 803146 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.04161 1202454 "Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False" -104.06198 371228 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -128.04941 1735678 "Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True" -129.04462 4268916 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" -130.03987 1771538 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" -155.06026 9084013 "Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True" -156.06798 8949166 "Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False" -157.07146 861910 -183.05537 5751322 "Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O" -184.06306 33889968 "Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False" -185.0663 4265171 - - -NAME: Fenpropimorph_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1911.8 -PRECURSORMZ: 303.25565 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H33NO -INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: -SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -86.05997 179818 "Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" -91.05418 208328 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -110.09638 444312 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" -126.06744 159501 -126.09129 184545 "Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True" -128.10686 11155056 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" -129.06969 977330 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.0854 192796 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -147.08029 188461 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -303.25565 138525 "Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" - -NAME: Fenpropimorph_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1954.8 -PRECURSORMZ: 303.25555 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H33NO -INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: -SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -70.0651 20307440 "Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True" -84.08075 9429270 "Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -86.05998 14735932 "Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" -91.05418 16775366 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -105.06986 5865755 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -110.09638 68981208 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" -115.05417 11662899 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 26159858 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -128.10686 552684096 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" -129.11005 49092144 -131.08536 12380929 "Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -145.10107 15727732 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -173.13243 14628819 "Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True" -303.25555 8990729 "Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" - -NAME: Spirodiclofen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2708.9 -PRECURSORMZ: 355.0697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H24Cl2O4 -INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 112 -67.05418 793767 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.06983 1078922 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 577399 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08548 56536816 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.08881 3225862 -72.98389 648038 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.04674 722811 -77.03853 584677 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05418 2076981 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06986 5217548 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 623731 "Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" -86.01503 894576 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.0229 3033692 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -96.98394 1989493 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.98093 1039683 -99.08037 2470348 "Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -106.94493 1625718 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.94199 1335406 -109.06474 12611894 "Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True" -110.10894 821321 -115.05412 586960 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -120.9839 744950 "Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True" -121.99167 2286094 -122.99945 4078054 "Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.98871 1046432 -124.99653 1479155 -139.05414 930959 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -149.01517 590093 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02309 618264 -151.01216 588830 -152.06189 1180781 -153.05449 1727292 "Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True" -156.96056 38544056 "Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True" -157.96393 3953012 -158.95756 26516482 -159.96098 2873824 -160.95456 5088790 -162.02293 969978 -165.00996 637221 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -165.06976 901499 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -172.95544 2434012 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" -172.96677 598756 "Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4" -174.95253 1385214 -178.07748 593661 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.0854 772918 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.00473 651363 "Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2" -182.97621 1311860 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" -184.95549 16351876 "Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True" -185.96332 3179122 -186.9525 9855636 -187.9604 1871133 -188.94949 1605572 -193.00499 739290 "Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2" -194.98427 7513598 "Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3" -195.98772 689211 -196.98112 2681645 "Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO" -198.9888 630566 -203.0622 1237348 "Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl" -205.00513 772854 "Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2" -208.99983 1149129 "Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3" -212.95032 9069948 "Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True" -213.95361 827368 -214.94734 5844187 "Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2" -215.0622 717804 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" -216.94455 1200477 -220.99991 2527743 "Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3" -222.99702 1010379 "Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO" -229.95314 5882692 -230.96129 2929632 "Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True" -231.05702 3383059 "Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO" -231.95016 4055450 -232.95822 1879972 "Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O" -233.07263 2744165 "Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO" -233.9471 620373 -240.98149 2823639 "Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True" -241.04132 1149427 "Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO" -242.97868 2126894 "Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2" -243.0683 1057429 "Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4" -249.02307 779724 "Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True" -249.06749 7548206 "Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True" -250.07083 1063661 -251.02005 574268 "Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3" -251.06451 2669247 "Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl" -252.00992 659834 -255.96852 767131 -256.97665 2332021 "Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True" -257.96573 698754 -258.04419 1555019 -258.97388 1387856 "Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O" -259.05191 44058220 "Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True" -260.05512 7488649 -261.04892 13633221 -262.05216 2177265 -266.02585 824214 -267.03388 982686 "Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True" -270.99219 759541 "Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True" -277.06253 24436246 "Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True" -278.0658 4134138 -279.05954 7898326 "Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO" -280.06287 1256777 -284.03659 771925 -294.02063 16094732 -295.02481 3910232 -296.01785 10630813 -297.008 5716267 "Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True" -298.01511 1753246 -299.00485 2460292 "Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O" -312.03119 28511522 -313.03818 4834795 -314.02814 18075084 -315.03473 2876409 -316.02545 3211035 - -NAME: Spiromesifen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2456.3 -PRECURSORMZ: 370.2135 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H30O4 -INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 90 -67.05415 3175431 "Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True" -71.08546 10402680 "Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03849 1721251 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -83.08543 2027139 "Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -91.05416 16935472 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04903 6679960 "Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -99.08034 8274780 "Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -103.05415 1578023 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06977 1526270 "Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -115.05413 20123018 "Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.06194 11668802 "Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06976 4168136 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08542 2745308 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" -127.05405 1711000 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06189 11350620 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 10933793 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07759 4526740 -131.0854 12743778 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09314 3010624 "Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False" -141.06972 5024998 "Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True" -142.07761 3827966 -143.08542 2925609 "Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" -144.09323 3317437 "Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False" -145.06467 3400779 "Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -152.06189 2354152 -153.06967 3298232 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07744 1529168 -155.0853 5865959 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.0932 2631832 -157.10107 4453549 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.07253 4507125 -159.08028 8640870 "Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08809 5180084 -161.09592 1506787 "Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True" -165.06975 3997219 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07758 1776239 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.0854 3987655 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09316 1514487 -169.10103 6590463 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.07246 7081722 -171.08025 2588819 "Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True" -178.0775 1949188 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08528 2769332 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.10097 2305548 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10893 3962598 -183.11668 7325449 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -184.08807 2534218 -185.09599 8064514 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -186.06738 17220584 -187.07513 9154091 "Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True" -188.08292 4233670 -192.09303 1904970 -193.10106 6213482 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10886 2035632 -195.11668 6948106 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.11995 1595436 -197.09596 1929622 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -197.13232 5787302 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.14017 5509288 -199.14793 3398347 "Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19" -207.11671 1954001 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.12457 18381930 -209.13242 30892888 "Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True" -210.14017 12362465 -211.11157 7293429 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -212.08301 12313432 "Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False" -213.09078 8145667 "Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True" -221.09599 3977114 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" -225.09082 5378136 "Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True" -226.13502 33648808 -227.14288 8730699 -231.10144 22586628 "Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True" -232.10477 3282188 -236.11935 17187076 -237.1272 5369130 -239.1064 9499207 "Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True" -240.10962 1498443 -244.14571 5107092 -253.12219 2480653 "Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True" -254.12984 147919168 -255.13251 23493706 -256.1351 2330954 -257.11691 2918090 "Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True" -271.13251 1916258 "Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True" -272.14035 132784976 -273.14786 31357560 -274.15247 4682224 -296.14047 5468397 -352.203 3697482 -370.2135 3727782 "Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False" - -NAME: Spirotetramat -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2767.8 -PRECURSORMZ: 373.18823 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H27NO5 -INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 158 -73.04674 419679 -77.03853 488761 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 157046 "Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.0542 542839 "Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.062 266705 "Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False" -89.03854 320649 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05421 2121538 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06202 163409 "Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -94.07769 468607 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -96.09329 1322750 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.11678 127279 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.04637 343944 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.05421 442183 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06986 134875 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" -106.0776 129459 "Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False" -111.08041 439146 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True" -111.11678 471357 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05417 6630081 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06196 1568312 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06979 5320544 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07761 1694037 -119.08546 671013 "Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" -120.09328 156505 -122.10891 271239 -127.05402 261296 "Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True" -128.06192 1996886 "Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False" -128.10692 572008 "Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True" -129.06973 1063072 "Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True" -130.07761 495700 -131.08545 1517879 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True" -132.08881 361546 -134.10892 110530 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" -139.05405 112824 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06973 628759 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07764 490025 -143.08543 1401568 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.08075 945259 -145.06468 2625938 "Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -146.07248 2393155 "Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08037 413275 "Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True" -147.11673 455891 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -152.06187 270475 -153.06967 537101 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07761 315187 -155.08542 1076571 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.05662 841178 -157.10123 701427 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.09634 580466 -159.08037 990971 "Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True" -160.07573 209870 "Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True" -165.06976 600233 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07764 282917 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08537 514310 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.0806 303789 -169.10106 479467 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.09624 555769 -171.08028 1517056 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -172.05176 1242323 -172.08815 876870 -173.05971 1191106 "Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" -173.13229 346872 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -174.10391 910681 -175.07535 139017 "Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True" -177.16368 233485 "Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21" -178.07765 295164 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08542 421821 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09328 497226 -181.10103 283412 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10895 406235 -183.08043 558768 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.08806 359278 -185.09596 379952 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -186.09111 430502 "Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True" -187.09892 162270 -187.14798 183957 "Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19" -191.08524 132095 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -191.17931 144081 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" -192.09314 283467 -193.10104 212200 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.09656 347199 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -195.11685 678645 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.07579 423849 "Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True" -197.08342 440174 -197.13214 888276 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.09129 2199988 "Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True" -199.09457 405860 -200.0706 1396615 "Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True" -201.07831 179192 -203.09396 284650 "Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False" -205.10115 174329 "Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13" -207.11682 581051 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.07297 213793 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" -209.09608 137784 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -209.13245 837217 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -210.09126 497577 "Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True" -211.09911 3955962 "Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False" -212.10693 2361240 "Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True" -213.09084 441211 -214.08612 9047846 "Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True" -215.08949 1820005 -216.1019 5444286 "Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" -217.10535 768753 -222.12747 315183 "Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3" -223.11153 326853 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" -224.10692 687946 "Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" -225.12721 347500 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" -226.12257 1220713 "Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True" -227.09387 307940 "Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False" -228.10187 1044148 "Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True" -229.10986 859521 "Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False" -230.11803 196658 "Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True" -235.11163 1824266 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" -236.11472 450961 -238.12224 140535 "Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True" -239.13011 232450 "Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False" -240.1382 1447454 "Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True" -241.12224 302456 "Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2" -242.11722 1567674 "Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True" -243.12044 212490 -244.13319 2081890 "Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" -245.13683 351862 -250.12264 509348 "Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO" -251.13066 803099 "Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False" -252.13828 1372876 "Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True" -253.14143 258104 -254.11742 1437857 "Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True" -255.12068 201760 -256.13248 172323 "Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True" -257.14099 510344 -266.11697 233410 "Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2" -267.13782 155156 "Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True" -268.13303 9799741 "Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True" -269.14093 2354083 -270.14871 9624531 "Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True" -271.15201 1715334 -272.1542 115464 -280.16937 367334 "Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO" -282.1489 935353 "Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2" -283.15677 2884035 "Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False" -284.16501 2802486 -285.16806 543606 -286.14362 10994934 "Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True" -287.14697 2045058 -288.14969 187939 -296.16434 1072139 "Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2" -297.17203 319908 -298.18018 3450351 "Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2" -299.18359 1282544 -300.15936 5360902 "Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True" -301.1618 1202136 -312.19553 165816 "Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2" -314.17471 5071516 "Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True" -315.17838 1174670 -327.14618 236512 -328.15353 317644 "Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True" -373.18823 5883236 "Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False" -374.19165 1444224 -375.19476 204477 - -NAME: 17-alpha-Ethynylestradiol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2792.7 -PRECURSORMZ: 296.17728 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H24O2 -INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 101 -67.0543 812371 "Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True" -77.03865 2386695 "Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.0465 603246 "Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05433 2369773 "Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06998 1645057 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03867 634106 "Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05435 4904720 "Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05772 525503 -93.07003 1043109 "Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08564 941358 "Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -103.05438 2247082 "Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True" -105.07003 2986699 "Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True" -107.04928 2410829 "Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05712 573963 "Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False" -115.05437 7023509 "Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True" -116.06217 2511961 "Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False" -117.06999 3493086 "Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True" -118.0733 518570 -119.08567 974041 "Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True" -120.05711 754953 "Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False" -121.06491 1790399 "Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True" -124.08841 2228104 "Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False" -127.05434 1208802 "Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.06218 3587378 "Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06998 2606229 "Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07782 486532 -131.04932 6518714 "Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.0571 1938124 "Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False" -133.06494 8575894 "Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True" -134.06827 1036285 -136.08842 1011606 "Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False" -137.09622 607483 "Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True" -141.06998 2135182 "Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.0779 542095 -143.08572 711572 "Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" -144.05713 4407134 -145.06491 10512822 "Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07269 4192040 "Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08052 1727038 "Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06216 1268335 -153.06992 1288428 "Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" -155.0605 2697742 -157.0649 8630677 "Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07272 4329591 -159.08054 7486106 "Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08832 14984176 -161.0917 2553324 -165.06998 1699558 "Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" -166.07333 500936 -167.0856 728070 "Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06488 1546703 "Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" -170.07272 1306596 -171.08052 4306012 "Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" -172.08827 4167449 -173.09619 2111384 "Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" -178.07776 535865 "Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" -179.08548 776081 "Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" -181.0649 1447858 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07278 681280 "Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" -183.0805 2302296 "Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08841 1305660 -185.09619 3621199 "Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" -186.10403 1593680 -194.07277 522593 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08058 1397507 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08838 788522 -197.09621 2103396 "Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -198.10405 1340195 -199.11185 2097232 "Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -200.1197 1511539 -207.08064 1217334 "Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O" -208.08846 1730656 -209.09631 1494972 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -210.10423 1064882 -211.11195 3304900 "Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11989 1112349 -213.12752 48634956 "Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.1308 7828743 -215.13434 792142 -221.09625 1056559 "Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True" -222.10448 504607 -223.11191 575046 "Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True" -224.11987 1037325 -225.12804 854599 "Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" -226.13541 1788593 -228.15106 2435418 -235.11198 1327423 "Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True" -236.12041 696731 -237.12802 606560 -239.1432 1505515 "Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" -249.12769 966565 "Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True" -250.13553 3811475 -251.13844 715389 -253.12248 1096238 "Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True" -263.14322 1165916 "Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True" -268.14615 2026303 -270.16174 620687 -278.16684 658494 -281.15381 492552 "Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True" -296.17728 11064023 "Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False" -297.1806 2248035 - -NAME: Bisphenol A -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2195.2 -PRECURSORMZ: 228.1147 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H16O2 -INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.0387 1880098 "Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.03872 1227746 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05438 9032927 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -107.04931 2419231 "Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.0544 2366195 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04932 14996684 "Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -120.05267 1513505 -128.06223 1283906 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -135.08061 1545468 "Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -139.05441 1203706 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.07004 1432280 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06221 2248303 -153.07001 1342392 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -157.06497 1037737 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -165.07008 4076314 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07784 1013549 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08569 2453811 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -169.06494 2727470 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -177.06999 1145742 "Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True" -181.06497 1087908 "Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True" -183.08063 1188955 "Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True" -195.08067 4052835 "Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True" -197.05992 3255444 "Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06775 3135455 "Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False" -213.0912 90417720 "Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True" -214.09441 14115771 -215.09814 939247 -228.1147 7438710 "Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False" -229.11807 1393385 - -NAME: 4-tert-Octylphenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1601.6 -PRECURSORMZ: 206.1664 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H22O -INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -77.03854 12261367 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 5624870 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05421 21404478 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04912 16794878 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -107.0491 109753656 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 6539952 -115.05418 3842612 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -119.04912 11775989 "Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06477 3301394 "Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -133.06488 6097127 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07269 10438494 "Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08035 306380768 "Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08359 24557076 - -NAME: Estrone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2701.2 -PRECURSORMZ: 270.1616 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H22O2 -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 88 -67.05427 683975 "Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -77.03861 2302298 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 550167 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05428 2240844 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06993 691513 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03863 801725 "Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05431 4140004 "Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05764 476997 -93.06998 700835 "Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08559 611946 "Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -97.06488 1130648 "Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -102.04644 463408 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05429 2125023 "Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.06998 2344289 "Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04919 2266236 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05428 7487014 "Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.0621 2775394 "Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06992 3495941 "Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08557 768805 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.05703 3422720 "Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -121.06481 1207905 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" -123.08048 753063 "Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True" -127.05425 1264030 "Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.0621 4185512 "Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06992 2947506 "Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07774 629410 -131.04922 6492254 "Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.05702 1542788 "Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False" -133.06483 4761770 "Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" -134.06819 574526 -139.05426 529736 "Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True" -141.06992 2249328 "Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.07773 653306 -143.08557 821121 "Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" -144.05704 5153879 -145.06482 9896741 "Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07262 11536129 "Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08041 2568538 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06206 1439690 -153.06987 1510400 "Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" -154.07759 464133 -155.06041 2763812 -157.06482 11343033 "Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07263 6637496 -159.08041 6000005 "Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08821 4947925 -161.09163 738848 -165.06987 1859916 "Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" -166.07777 506829 "Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True" -167.08551 948036 "Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06477 1696229 "Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" -170.07263 5420782 -171.08037 4911812 "Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" -172.08821 11196996 -173.09161 2669757 -174.10396 632813 -178.0777 460839 "Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" -179.08537 615489 "Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" -181.06476 1392090 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07272 546996 "Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" -183.08044 1812460 "Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08833 1245943 -185.09608 19620568 "Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" -186.10391 5483656 -187.10727 649983 -195.08043 1109540 "Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True" -196.08838 459505 -197.0961 1364196 "Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -198.10394 1063571 -199.11174 3626621 "Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -200.11502 900291 -209.09615 989184 "Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True" -210.10406 660558 -211.11182 3365535 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11508 892147 -213.12743 7861306 "Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.13536 2482040 -223.1118 630997 "Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True" -226.13527 3092314 -227.10666 1245392 "Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True" -237.12744 2199444 "Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True" -241.12241 532615 "Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True" -242.13022 2025161 -255.13792 694335 "Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" -269.15387 549016 "Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True" -270.16156 45830856 "Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False" -271.16489 8883971 -272.16809 849365 - -NAME: 17-beta-Estradiol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2723 -PRECURSORMZ: 272.1771 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24O2 -INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -71.08553 28874 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -77.03857 55819 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05424 63883 "Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -91.05425 126310 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -105.0699 87737 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04913 75790 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05422 197269 "Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.06205 84489 "Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False" -117.06985 105415 "Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True" -119.08553 27591 "Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.05697 43216 "Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -127.05421 23989 "Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.06201 102039 "Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06984 73989 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07761 14442 -131.04916 193737 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.05693 61577 "Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06477 208280 "Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -141.06984 65519 "Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.07771 16097 -144.05695 162468 -145.06474 371110 "Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07256 306835 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08032 74653 "Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06197 36550 -153.06978 48850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06027 95127 -157.06473 293275 "Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07253 188640 -159.08034 262162 "Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08814 78488 -166.07318 14745 -167.08542 21991 "Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06473 48623 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07251 65606 -171.08031 153728 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -172.08812 92363 -173.09148 88919 -175.07524 46658 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" -181.06467 33803 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -183.08032 68826 "Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08812 43161 -186.10374 229197 -187.10709 51054 -188.08302 123730 -189.08632 34245 -195.0804 14680 "Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True" -197.09596 67388 "Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -199.1116 60669 "Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -201.09087 26028 "Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2" -209.0115 18221 -211.11166 81835 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11998 34647 -213.12729 620781 "Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.13045 97876 -215.10651 45912 "Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True" -225.12732 19510 "Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" -226.13534 68204 -228.15085 19345 -239.14293 37294 "Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" -244.14577 51387 -253.15872 48593 "Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O" -254.16688 65945 -270.16147 51935 -272.17706 1407329 "Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False" -273.18039 240543 -274.18369 24790 - -NAME: Progesterone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2892.7 -PRECURSORMZ: 314.22427 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H30O2 -INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N -INCHI: -SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -67.0543 4706838 "Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.03355 1920143 "Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" -71.04922 870797 "Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True" -77.03865 9082381 "Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" -78.0465 2276272 "Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05431 17480260 "Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.05766 1872998 -81.06998 6834459 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07328 673585 -83.08559 1227651 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -84.05705 967224 "Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" -85.06488 2154674 "Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True" -89.03869 426212 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05434 30172472 "Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" -92.05768 3644166 -93.07001 12394172 "Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -94.07784 2836142 "Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False" -95.08564 9735490 "Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -96.05705 4317624 "Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False" -97.06493 2405049 "Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -99.0806 330719 "Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -103.05436 2280108 "Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" -104.06211 972282 "Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False" -105.07001 17867894 "Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True" -106.07337 2970521 -107.08565 9712474 "Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" -108.09342 2278074 "Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False" -109.06493 13632199 "Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" -110.07274 1689873 "Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False" -111.08051 1319528 "Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True" -115.05434 5655394 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06215 1686210 "Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" -117.07 9334418 "Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" -118.07778 1789934 -119.08566 10475654 "Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.09345 3580969 -121.10129 8350776 "Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" -122.07272 4354648 "Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False" -122.10906 1032203 -123.08056 5443409 "Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" -124.08839 30894080 "Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False" -125.09177 4542248 -128.06215 4104763 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06999 6252674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.0779 1872756 -131.08568 12466266 "Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" -132.09349 3601278 "Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False" -133.10132 11588746 "Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" -134.1091 5955518 "Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False" -135.11696 6720575 "Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.08841 3704024 "Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True" -137.09621 3830869 "Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True" -138.104 986821 -141.06995 2812046 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07781 1842119 -143.08563 6137528 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09344 2623429 "Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" -145.10129 10397736 "Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" -146.10906 3220469 "Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False" -147.11691 14317601 "Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True" -148.12021 3712501 -149.13255 5008493 "Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True" -150.10403 888246 -152.06197 512629 -153.06999 863573 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07765 543832 -155.08556 4877182 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09338 1462931 -157.10126 4909689 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.10907 1936286 "Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False" -159.11691 8483583 "Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" -160.12025 2342230 -161.09619 3247856 "Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True" -162.10397 1427393 -163.11175 2354286 "Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" -165.06993 643148 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.08556 776990 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09316 468822 -169.10124 3181799 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.10907 1264079 -171.1169 5111482 "Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" -172.12471 4345068 -173.13257 11346660 "Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" -174.10396 3766609 -175.11174 2557527 "Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" -176.11954 1153921 "Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True" -177.12738 1241740 "Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True" -178.1353 483037 -181.10121 812935 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10899 453155 -183.11693 3345987 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -184.12474 1531015 -185.13254 5685228 "Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" -186.14041 2056560 -187.14819 9190062 "Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True" -188.15154 2569452 -189.12743 1523168 "Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" -190.13528 5287614 -191.14308 21571112 "Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True" -192.14642 2898046 -193.10144 413053 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -195.11685 659974 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.12494 464037 -197.13254 3113478 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.14038 1261766 -199.14821 2891552 "Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True" -200.15601 1487700 -201.1639 4265708 "Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True" -202.17169 1631623 -203.14302 457063 "Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True" -207.117 585761 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -209.13261 892196 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -210.14044 527375 -211.14825 11012962 "Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -212.15155 2466447 -213.1639 3682189 "Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.17177 1783062 -215.14323 2625698 "Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True" -216.1512 1318209 -221.13263 338782 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" -223.14827 1001033 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" -225.16391 4152523 "Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21" -226.1722 2069912 -227.17972 5423840 "Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True" -228.18791 2914893 -229.15888 32360466 "Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True" -230.16203 6384102 -231.1749 1289341 "Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" -232.18314 332775 -237.16412 482606 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" -238.172 1003913 -239.17972 4289875 "Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23" -240.18282 790788 -241.15898 818792 "Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True" -243.17453 1942474 "Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True" -244.18245 6361220 -245.18564 1031445 -249.16392 573775 "Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21" -251.17975 407893 "Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23" -252.18788 671025 -253.19528 4724411 "Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True" -254.20363 4511072 -255.20648 1121372 -256.18237 1013544 -257.19034 3573622 "Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" -258.19263 594380 -263.17984 1236644 "Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23" -267.17474 902087 "Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O" -269.19067 342232 "Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True" -270.19833 656479 -271.20621 2697450 "Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True" -272.21378 25275140 -273.21713 5337242 -274.22037 493519 -278.20316 723267 -281.19022 3078032 "Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O" -282.19333 636564 -285.18503 445716 "Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True" -286.19318 505550 -296.21365 3914332 -297.21619 834583 -299.20071 17845166 "Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True" -300.20407 3927878 -301.20691 386280 -314.22427 14435122 "Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False" -315.22732 3171411 -316.23056 354527 -447.34674 509682 - -NAME: Testosterone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2733 -PRECURSORMZ: 288.20841 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H28O2 -INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 130 -67.05424 425856 "Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -68.05758 32423 -69.06989 40720 "Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -77.0386 701107 "Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" -78.04644 206546 "Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05425 1677740 "Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.06205 212420 "Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False" -81.06992 591913 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07324 87864 -83.08553 132100 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -91.05427 2712295 "Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" -92.05762 347222 -93.06994 1165998 "Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -94.07777 348187 "Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True" -95.08556 843191 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -96.05698 438830 "Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False" -97.10123 225039 "Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" -103.05426 164013 "Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" -104.06209 107889 "Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True" -105.06992 1641197 "Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True" -106.07773 362834 "Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True" -107.04917 231952 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.08556 791873 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" -108.09338 226494 "Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True" -109.06484 1377189 "Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" -110.07266 295897 "Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True" -111.11686 89809 "Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True" -115.05426 293808 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06208 54416 "Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" -117.0699 705440 "Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" -118.07771 180876 -119.08557 1042378 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.09339 283969 -121.10119 622111 "Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True" -122.07263 346341 "Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True" -123.08047 632087 "Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" -124.0883 3096347 "Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True" -125.09164 287870 -128.06206 220792 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06988 580911 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07767 146160 -131.08559 960647 "Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True" -132.09337 265447 "Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True" -133.10121 554432 "Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" -134.10901 403802 "Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True" -135.11685 343774 "Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.1247 198902 -137.0961 277512 "Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" -138.1039 57211 -141.06987 131615 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07773 123164 -143.08554 501343 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09331 66154 "Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" -145.10117 268116 "Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" -146.10899 254486 "Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True" -147.0804 95276 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True" -147.11679 1285762 "Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True" -148.12456 421900 "Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True" -149.09608 321248 "Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True" -150.10381 153636 -151.11175 129271 "Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True" -152.062 37808 -155.08546 103204 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09323 64215 -158.07256 141873 -159.11679 250012 "Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" -160.08816 145963 -161.13245 257830 "Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True" -162.10376 195492 -163.14809 122973 "Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True" -164.11951 206339 -165.12733 237526 "Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True" -169.10114 92813 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -171.11676 144863 "Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" -172.08818 132181 -173.1324 250167 "Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" -174.10378 253404 -175.11162 210353 "Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" -176.11943 88738 "Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False" -177.1637 38439 "Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True" -183.11676 46215 "Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True" -185.13243 817797 "Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" -187.14806 422332 "Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True" -188.1559 151252 "Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False" -189.12735 68862 "Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" -189.16364 163919 "Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True" -190.13504 97146 -195.11685 57370 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -197.13249 50230 "Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True" -199.14803 221936 "Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True" -200.15579 108028 -201.16364 216321 "Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True" -202.17162 208618 -203.14304 1200123 "Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True" -204.14627 283454 -206.16646 32118 -209.13243 45976 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -211.14809 272618 "Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -212.15134 57168 -213.16373 355360 "Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.16698 92310 -215.143 60304 "Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True" -216.15102 55312 -217.15874 113508 "Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True" -218.16704 51076 -226.17177 37673 -227.1797 204277 "Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True" -228.1873 842856 -229.1588 359919 "Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True" -230.16186 41138 -231.17433 428563 "Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" -232.17703 61957 -237.16373 184777 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" -238.16693 38109 -241.15854 66162 "Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True" -242.16649 51489 -245.19052 102650 "Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True" -246.19786 1126362 -247.2011 212107 -252.18724 143505 -255.17436 288345 "Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True" -256.17764 54890 -259.16943 50245 "Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True" -260.17758 70396 -270.19791 397018 -271.20062 89701 -273.18549 199263 "Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True" -274.18863 88305 -288.20841 1123316 "Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False" -289.21173 220898 - - diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/scores_test1_out.tsv --- a/test-data/scores_test1_out.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,175 +0,0 @@ - C001 C002 C003 C004 C005 C006 C007 C008 C009 C010 C011 C012 C013 C014 C015 C016 C017 C018 C019 C020 C021 C022 C023 C024 C025 C026 C027 C028 C029 C030 C031 C032 C033 C034 C035 C036 C037 C038 C039 C040 C041 C042 C043 C044 C045 C046 C047 C048 C049 C050 C051 C052 C053 C054 C055 C056 C057 C058 C059 C060 C061 C062 C063 C064 C065 C066 C067 C068 C069 C070 C071 C072 C073 C074 C075 C076 C077 C078 C079 C080 C081 C082 C083 C084 C085 C086 C087 C088 C089 C090 C091 C092 C093 C094 C095 C096 C097 C098 C099 C100 C101 C102 C103 C104 C105 C106 C107 C108 C109 C110 C111 C112 C113 C114 C115 C116 C117 C118 C119 C120 C121 C122 C123 C124 C125 C126 C127 C128 C129 C130 C131 C132 C133 C134 C135 C136 C137 C138 C139 C140 C141 C142 C143 C144 C145 C146 C147 C148 C149 C150 C151 C152 C153 C154 C155 C156 C157 C158 C159 C160 C161 C162 C163 C164 C165 C166 C167 C168 C169 C170 C171 C172 C173 C174 -C001 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01131824210476606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.048050183216295894 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.0 0.0 0.0012346545841310284 0.0 0.000176683201025879 0.03378831787928631 0.0 0.008625889305458538 0.004734395015904858 5.692950664402375e-05 0.14723143802468622 0.0 0.0 0.0 0.0 0.03670661588682412 0.0 0.0014158743730084873 0.004598250992772607 0.0 0.029614070033749773 0.0011562134198363572 0.0 0.03424717893201586 0.010315695310583689 0.0 0.0 0.009611998653890444 0.1331784084466671 0.0 0.0 0.0010727809564085643 0.01707827057220758 0.0 0.23199764245381077 0.0 0.0 0.0019025671404980507 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007801642642718666 0.0 0.0 0.0 0.0549350500442868 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0036112032504104184 0.0 0.05677605155205782 0.023836886456927667 0.0 0.0 0.0 0.0 0.0 0.0 0.00133899190805099 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0260745737097287 0.023624566491884543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00045764700333884785 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009743765668378026 0.0 0.0 0.0 0.0 0.0 0.0 0.002807704310702703 0.0 0.0 0.0 0.0 0.0 0.0 0.009985158755424951 0.0 0.011725910305913984 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18636184912163778 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009121784235054164 0.0 0.0 0.0 -cis-Fenvalerate 0.0 1.3077690061072767e-05 0.0 0.0 0.0 0.0 0.0 0.0007906274579927615 0.0 0.0 0.02662622532862054 0.0 0.011065377270383236 0.007269009961819853 0.0 0.33649849087366124 0.0 0.0 0.0 0.0009803659756769767 0.0 0.0 0.003128777240652243 0.0004652371642830725 0.0 0.03786068223801728 0.0 0.0 0.010113273693180696 0.005678254375771774 0.0 0.0 0.011533126558264124 0.04408173787785306 0.0 0.0 0.004385101910410434 0.019681334875016877 0.0 0.25657041729906377 0.0 0.0 0.0001694750139516899 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01368642298422666 0.00017055761667994306 0.0 0.0 0.07112756646595138 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013843636595382914 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02842966669737513 0.02184456677462695 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018825910519037125 0.0 0.0 0.0 0.0 0.0 0.000251910900916345 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.016499926560188765 0.0 0.01340735526950099 0.0 0.0 0.0 0.0 0.004485025587430208 0.0 0.0 0.0 0.007187078368161129 0.570420584661499 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0036144220722220603 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Fenvalerate 0.0009026953307986462 3.1857579264641906e-05 0.0 0.0 0.0 0.0 0.00014378971176144038 0.00041994216135970026 0.0 0.00014730549166766657 0.029867084948493317 0.0 0.016614991355664164 0.007761459804358286 0.0 0.2815012587842042 0.0003815268101579661 0.0 0.0 0.0010039142141688748 0.0 0.0 0.0010058125960023998 0.00041636725722065087 0.0 0.01842890583372227 0.0009630638848384415 0.0 0.011344229261701344 0.0 0.0 0.0 0.010012694596962407 0.04586414995612906 0.0 0.0 0.01748475925334339 0.017616130029032548 0.00048473414416880673 0.24745410343639407 0.0 0.0 0.018196548241037978 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017873813053853504 0.0 0.0 0.0 0.027953619598551308 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00303126131735146 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007755529613136127 0.0 0.0 0.0 0.0 0.0 0.0 0.0096920046498089 0.03348965495015659 0.027343062986318997 0.02242567043232927 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01645280228069985 0.0 0.0 0.0 0.0 0.0 0.0 0.00186760291029577 0.015977081472044588 0.0 0.006702623551075839 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6398503673797634 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Deltamethrin 0.02408506292711916 2.7544091964163738e-05 0.0 0.0 0.0 0.0 0.0004954041919928212 0.0 0.0 0.0 0.0018636562565945947 0.0 0.02153443966474069 0.0016049170713952291 4.0562349916195116e-05 0.020576342094600505 0.0012434986530757569 0.0 0.00745282212623437 0.00018765117399581363 0.000797665986825862 0.0 0.004484458962506509 0.0 0.0 0.013445929257439015 0.0 0.0 0.0027521169261386586 0.0298195203943456 0.0 0.0 0.030846309168870403 0.05271470034619745 0.0 0.0 0.06666175564878833 0.024169115881948797 0.0012464446227873481 0.5995685829585913 0.0 0.0 0.0017183272643480885 0.0 0.00030975585676937424 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001973103544638127 0.0 0.0 0.006339561491093375 0.0 0.04582965312905486 0.0 0.0 0.0 0.0 0.0 0.009122906530032908 0.0 0.0 0.0 0.016794245314738873 0.0 0.0 0.0 0.006360838111306734 0.0 0.014569120404679994 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.031861551416161385 0.019228218177666328 0.0668013321032407 0.011449414832611242 0.022324643862121362 0.0 0.0 0.000426034595915112 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000322548796806296 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05668546880051209 0.0 0.0 0.10056156908723858 0.0 0.0 0.0 0.004888818897032115 0.05449045144079802 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008497053513782007 0.0 0.004672703791544698 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012015495623364706 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026620156962181885 0.01196959397784713 0.0 0.0 0.0 0.0 0.0 0.015835500817695393 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Chlorpyrifos oxon 0.1480140101446256 1.0968197778783531e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00843618742185537 0.0 0.0 2.7658904363598997e-05 0.010758976567852714 0.0057660840164611175 0.0 0.0 0.0 4.7455569695334105e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03882908841175119 0.0 0.0 0.0 0.00023741484755710347 0.00025207094093951767 0.0 0.0 0.012153959208236868 0.013509227792225227 0.0 0.0 0.0 0.0006777538325216442 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01792577571775508 0.000435604542871391 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013476323613579489 0.0 0.02225584274748866 0.06157333948824982 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006525475972932729 0.011147537096340922 0.0 0.0 0.0 0.0022999604144748093 0.007286951745887563 0.4951348549387391 0.0 0.0 0.0 0.0 0.0 0.008682512304970153 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003971849667575479 0.0 0.0 0.0 0.0 0.0 0.0 0.01705031169252676 0.004366456577819519 0.04914098251237149 0.0 0.06370988970438786 0.0 0.0 0.07067495979790965 0.007917159861209104 0.0 0.00048506927615629377 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006988145838209632 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -lambda-Cyhalothrin 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00035697361370265837 0.0 0.00015184977349244445 0.0 0.0 0.003414214470526626 0.01332858533186608 0.0 0.073265579012701 0.0 0.0 0.0 0.0016442574686185698 0.0 0.0 0.0012457433261415375 0.0005452548183387139 0.0 0.058982436082211834 0.0 0.0 0.0 0.025734138895186835 0.0 0.0 0.022063530506326475 0.059946604987777305 0.0 0.0 0.0016368459345965506 0.0123500835978095 0.0005359311244762661 0.7233092401070118 0.0 0.0 0.00030817447623810183 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008753869951185933 0.0 0.0 0.0 0.1121472502959736 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08129384375038652 0.03145867153422883 0.0 0.0 0.0 0.0 0.004460427938038323 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027085950422409072 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028150924703863493 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tefluthrin 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005295133892982679 0.0 0.0 0.011385576073432432 0.0 0.0003980514148061633 0.0 0.0 0.0038239102010479606 0.0007658202271723558 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010471869602815605 0.01982008313964818 0.0 0.0 0.0004027914732507778 0.003909301152779091 0.0 0.0 0.009404075234294587 0.007148283482939494 0.0 0.0006078775980423432 0.0 0.0 0.00022556368755393715 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018976892166803535 0.0 0.0002432113033728907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004627250429029198 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00138825095820013 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2383451182372184 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019646662883754523 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013354361936547352 0.011343903740833338 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015188498015084635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Transfluthrin 0.000369158588235784 0.0 0.0 0.0 0.015683842411426133 0.0 0.00037553985041516595 9.294190369238255e-05 0.0 0.0 0.0015278322120742722 0.0 0.0 0.0 0.0 0.002555526171994679 0.0 0.0 0.023677342625080398 0.01508749205976478 0.0004341925731746472 0.0 0.0 0.0006315370877131432 0.0 0.0 0.0 0.0 0.05613800867544571 0.008048339878596215 0.0 0.0 0.0007109677255952405 0.009869958208512063 0.008603813835680424 0.0 0.008180102912426396 0.0 0.0022040920507383406 0.039916879954217686 0.0 0.0 0.01597368687643527 0.0 0.00021742300773150642 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.13361631824397593 0.0 0.0028262416514285797 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0032327579863283664 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027548210254294933 0.0 0.0 0.00983936401438193 0.0 0.0 0.0 0.008648401750614602 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004436605162459371 0.0 0.0 0.012826650044684215 0.0 0.0 0.0 0.0 0.0 0.0009365284705442796 0.0 0.0 0.0 0.0 0.01932140181116738 0.0 0.0 0.0 0.00935015025182234 0.032731148817376474 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011056334167222162 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007988060560724635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Permethrin 0.0 0.0 0.0 0.0 0.0011568188983953384 0.0 0.0 0.0003624537288846382 0.0 0.008724226797557697 0.03599341585998864 0.0 0.002039716325202483 0.0 0.0 0.039235768137387536 0.00045617116616385157 0.0 0.013239366715114017 0.0 0.01476745988030459 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03616284764986306 0.0 0.0 0.0 0.0 0.03366547441621574 0.0 0.0 0.008499521240064083 0.0 0.0 0.06538368773128281 0.0 0.0 0.0010064062247622414 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014993127315316424 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006808793582313565 0.06207959416978754 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.00026219833963882406 0.004956304026360655 0.0011907323776455124 0.0002559242880709588 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.016975958180806484 0.0 0.0 0.0 0.004213709887908497 0.0 0.004270648402069431 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0113068168947491 0.0 0.0 0.0 0.04103215918929576 0.002298674657573036 0.0006105044158240535 0.0 0.0140577082655617 0.03041027751114368 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010556194775620824 0.0 0.0 0.010045492660557804 0.00893189244548131 0.0 0.0 0.0 0.0 0.0 0.0 0.004279685462342752 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013476725764839714 0.0 0.007183794511639725 0.004603420451239057 0.0 0.018632788762370317 0.0 0.0 0.0 0.0 0.0 0.0 0.03076194856515047 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014017986658129632 0.015681074606298653 0.0 0.0 0.0 0.0 0.0 0.0005051762442055346 0.0 0.0 0.0 0.006881300529099644 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate 0.02151379027499435 1.0926356289896393e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00037335424887288904 0.0024313121653770603 0.05017096768823407 0.0013081868672834163 0.00636468286869797 1.2717115157978802e-05 0.05724576104626061 0.0006565031494853705 0.0 0.0 0.0 0.0 0.0 0.018254849671652425 0.0012014187377837428 0.0 0.0 0.00036853192245654747 0.0 0.0024427570800116065 0.012404534978094371 0.0 0.0 0.007230315034391396 0.0 0.0 0.0 0.013597301450168691 0.0 0.0005129733825910398 0.0 0.0 0.0 0.01734622959275569 0.0 0.002825416965846846 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005598571572582525 0.00035968324935027244 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007333441426089943 0.0 0.0 0.0 0.00043946136876625954 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0222117465432025 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015308519217992484 0.0 0.0 0.0 0.0 0.0 0.0 0.009133889104323419 0.0 0.0 0.0 0.0 0.0 0.0015217018622553948 0.008827242016515925 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005402947459117645 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -syn-Dechlorane plus 0.05860473759397054 0.0 0.0 0.0 0.0 0.0 0.0 0.00020041278792291194 0.0 0.0 0.0023863122370387613 0.015268155979688431 0.0006707576505630778 0.0 2.460717592004532e-05 0.00624800815713686 0.007294894410793034 0.0 0.0015055361414485569 0.00036323116292052656 0.0076686792730345215 0.009291562435571131 0.00875341098617687 0.0005869558158500087 0.0 0.0 0.0 0.0 0.009721253026249616 0.0 0.0 0.0 0.0 0.004881069639013265 0.012413123526111116 0.0 0.0 0.001462848530825187 0.0 0.0 0.0 0.0 0.024100228680972356 0.0 0.0003051927192674663 0.0 0.0 0.0 0.0 0.0 0.0 0.0008269779821653882 0.0 0.0 0.0 0.0014132988173812346 0.007876874186089984 0.00857519463563657 0.0004431653756354043 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0059968255096158 0.0 0.0 0.0 0.004413852110284322 0.0 0.004119703374662669 0.0005775197226729641 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02504250151875068 0.0 0.0 0.0 0.040117017016695636 0.006102283978734135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007580790092332382 0.0 0.0 0.0 0.0053167196150211106 0.00848994402749211 0.00048798759835091667 0.042521818833679 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013522524334592606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -anti-Dechlorane plus 0.049537210102118194 0.0 0.0 0.0 0.0 0.0 0.0 0.000233839404700759 0.0 0.0 0.0025409001002600867 0.01229019646591821 0.0006763763838580381 0.0 2.121513096771404e-05 0.005222921929912122 0.008284686618690085 0.0 0.0015928139515529107 0.000408046973636986 0.00829665801047374 0.010519123562151319 0.0042738895126775405 0.000372091446609339 0.0 0.0 0.0 0.0 0.011216213228930376 0.0 0.0 0.0 0.0 0.0014129785592108376 0.013184189800531126 0.0 0.012647184001853606 0.0014654342519110014 0.0 0.0 0.0 0.0 0.02128155035350382 0.0 0.0003535118495016806 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005740159085426668 0.0014286857465107188 0.011436717149983944 0.009243069145156548 0.010733884422603923 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01105991692155137 0.0 0.0 0.0 0.0030771517123079554 0.0 0.00564412038601223 0.008723127641680381 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01698007726080787 0.0 0.0 0.0 0.037975720170073606 0.003658627990523149 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007359155315141063 0.0 0.0 0.0 0.0 0.011551426065977699 0.00043326264346285723 0.040738883283602506 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018526274424665368 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2982350748695147 0.0 0.0 0.0 -beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 0.048779255207690636 0.0 0.0 0.0 0.0 0.0 0.012032412863582155 0.0 0.0 0.0 0.0 0.0 0.01728652011908183 0.0014292515390416565 2.1384788210218554e-05 0.0 0.0 0.0 0.0 0.0 5.885030479238436e-05 0.0 0.02234572949650631 0.0003940348809043279 0.0 0.0 0.0 0.0 0.009558428913519445 0.0 0.0 0.0 0.0033113823075837973 0.0015214328269249925 0.0 0.0 0.0 0.0019113131549877583 0.0 0.0 0.0 0.0 0.001957905314229773 0.0 0.0003318076071631366 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11245518564363251 0.0 0.036441377210814224 0.0008296551404384755 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008845012664110242 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029956538817375307 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.006635173367280516 0.0032708869193230766 0.0017875341096956086 0.0 0.0 0.013517135331659321 0.0 0.0 0.0 0.0 0.0 0.008355352389287385 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0116515196633378 0.0 0.0 0.0 0.010961322705370521 0.0 0.0 0.0057548590016184235 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0832983643071123 0.0 0.0 0.0 -Aldrin 0.04524468772619258 0.0 0.0 0.0 0.0 0.0 0.012116754386515683 0.00013107499237594781 0.0 0.0 0.003374096733156629 0.018686147444188568 0.0011279935633642538 0.0 2.827439556328332e-05 0.024957406462787105 0.027273328687822923 0.0 0.012320019774956333 0.0 0.01200234521760688 0.0 0.02080118841993218 0.0 0.0 0.0 0.0 0.008991948543814486 0.0033818923896099724 0.0106053388680338 0.0 0.0 0.016461311983649845 0.0014291099831366032 0.0022765095862021666 0.0 0.0 0.002116584174801346 0.0 0.0 0.0 0.0 0.0143893882690727 0.0 0.004394740445109602 0.0 0.0 0.0 0.0 0.0 0.0 0.011952031480441482 0.0 0.0 0.02574656893403958 0.0 0.0 0.0 0.013733830626281735 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005091619013536138 0.0017543394914785277 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003257273119715826 0.013960998307651684 0.0 0.0 0.0 0.0 0.008955681211361439 0.006457188766493747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.035345277962563426 0.007030809839785761 0.0 0.0 0.03291736693488338 0.0 0.0 0.0 0.023356546459201558 0.0 0.0 0.0 0.0 0.012321782455396774 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endosulfan 0.03932866131426476 2.1708526918541683e-05 0.0 0.0 0.0 0.0 4.2131905367257754e-05 0.0 0.0 0.0 0.0 0.023961610964200877 0.001061933513938531 0.0 7.256437896560066e-05 0.004919609638206363 0.03768108814624078 0.0 0.00487898468799987 0.0001676487460968782 0.0 0.0 0.0 0.00032857373713933674 0.0 0.0 0.0018632917842064081 0.0 0.0005992900018184924 0.0207611181294416 0.0 0.0 0.023354895232536376 0.0026970793019294452 0.035852228136514896 0.0 0.0 0.0015999414600018835 0.0003141786078516456 0.000430575533994912 0.0 0.0 0.0030660755713186913 0.0 0.00038125983944344493 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013441826947727272 0.020196953758776635 0.0 0.07857835636716859 0.026859439546424304 0.00022607980318315016 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006215869750534124 0.0054758652034135056 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003508529952157281 0.0 0.0 0.0 0.0 0.0011088936182749197 0.0 0.0 0.0 0.0 0.10681348861365982 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004820844970234778 0.0 0.0 0.0 0.006627838964043254 0.0 0.0 0.013132401622394034 0.0 0.2465672514103301 0.0 0.01869730639294514 0.0 0.0 0.0 0.03477238809824678 0.0 0.0006995914786557461 0.0 0.0 0.004569099485614878 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Heptachlor 0.016354636151298438 0.0 0.0 0.0 0.0 0.0 5.6521370621873994e-05 0.00029798402647235626 0.0 0.0 0.00028041905380346576 0.04174579612206072 0.0019904248879497113 0.0 9.567944781292566e-05 0.000909671930794823 0.05728504165878705 0.0 0.03525575651425331 0.0 0.005691826952347527 0.009636789434571257 0.002498897325086424 0.0 0.0 0.0 0.0 0.037163697774258035 0.00031654721966011467 0.018435025333181 0.0 0.0 0.008076963662207622 0.00884886634000913 0.013462576779473236 0.0 0.0005589624174416179 0.018520194102866355 0.0 0.0 0.0 0.0 0.0010327123449624081 0.0 0.0005350636449876004 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010485917066666418 0.015062856161219029 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0019318344638748382 0.012577992721291642 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0052241693058941085 0.0007888969822315086 0.0 0.0 0.0 0.0 0.020519351665479565 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021654263604425853 0.0 0.009394659233233748 0.0 0.03774831824181782 0.0 0.0 0.002001342782798308 0.0 0.0 0.0 0.0 0.0 0.006007490684338935 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Heptachlor epoxide 0.09805411689574593 0.0 0.0 0.0 0.0 0.0 0.0 0.0004848905216209051 0.0 0.0 0.001089818229131199 0.03399647573395062 7.092794185442672e-05 0.00303654884403372 3.721923229851842e-05 0.004750435779882629 0.007654413059595747 0.0 0.056069468851681334 0.0 0.02389549637857611 0.0 0.004694439911522639 0.0 0.0 0.0 0.0 0.0 0.0011169834509857986 0.006287865070695639 0.0 0.0 0.013780526503227213 0.01387894088012798 0.009696612051564722 0.0 0.016912126712607795 0.002076689063081131 0.0 0.0 0.0 0.0 0.014010699943959573 0.0 0.0005261325564205238 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02364573541545369 0.0 0.006936119871665136 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006000856473486926 0.0024029262483478246 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00101901459731693 0.002206095394763371 0.0 0.0 0.0 0.0035863057633988794 0.009801867384405862 0.0006899154464807681 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00022047132232943332 0.0 0.0 0.0 0.0 0.0 0.006496649197557231 0.0 0.0 0.0 0.0 0.0 0.002352998938748566 0.0 0.0 0.0 0.02318316937912364 0.009392456952317883 0.0 0.005051778297884745 0.0 0.0 0.0 0.011911464464889743 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.029417186257236896 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endosulfan sulphate 0.0701787465263994 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.031992237799669476 0.0 0.0 5.136886763638841e-05 0.004103405064623453 0.016184168045976943 0.0 0.002915331800582368 0.00013449010517421658 0.0042942053482789054 0.008248794559670734 0.01123007802057938 0.0 0.0 0.0 0.0017580163994651583 0.0 0.0 0.009118836059901558 0.0 0.0 0.0195995356582782 0.003090962032030872 0.018946753265065126 0.0 0.004562904881771348 0.0026297494529013976 0.0 0.0 0.0 0.0 0.009234599580783528 0.0 0.0009034384344482164 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00652284761319944 0.0 0.03438365596010266 0.017408017646279906 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0055584000033343075 0.010935553682573524 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006281210566330591 0.0 0.0 0.0 0.0 0.060831144573356366 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003959655303362717 0.0 0.0 0.01188827822574698 0.0036650536166162808 0.11743391573882137 0.0 0.0313205132985167 0.0 0.0 0.0 0.0 0.0 0.005544386652416293 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03956414013298027 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin ketone 0.09278410439041102 0.00030737092489776775 0.0 0.0 0.0 0.0 9.85460429451217e-05 0.000275332622201498 0.0 0.0 0.000490882689037035 0.02077982854315176 0.0 0.033457024804610075 5.353907764314064e-05 0.004117049276293146 0.06315891495858686 0.0 0.0 0.0003611459148018086 0.024114291073064016 0.0 0.004156268219306458 0.0 0.0 0.0 0.00046316469769778226 0.008378679572860943 0.023336961967821698 0.01609202531317226 0.0 0.0 0.022001842999194447 0.0016506250446886612 0.015567120619948756 0.0 0.06293391860738848 0.018085192172722295 0.0 0.0 0.0 0.0 0.094521864041493 0.0 0.0010822135392165595 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.033000664031107636 0.0 0.02114868246585356 0.024991162845208383 0.17942583152569735 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017131399980650048 0.0 0.005151619898167456 0.09604782073480642 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011111365833972603 0.0 0.020794392951018537 0.0 0.0 0.0 0.0 0.054808799033515675 0.009225390094832626 0.006246930392973416 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011935450693939106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00529022976218594 0.0 0.01566634688929041 0.0 0.0 0.0 0.00987973072382766 0.06826976750890329 0.00712211748220366 0.026724669548699457 0.0195396927624691 0.0 0.0 0.0 0.03294256083027639 0.0 0.0 0.010575270656000548 0.0 0.010516308152013267 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012593602818048598 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Chlordane 0.1709889053423956 0.0 0.0 0.0 0.0 0.0 0.0 9.791095167193875e-05 0.0 0.0 0.0 0.01650820800104277 0.0015999005459602577 0.0 4.5734216891839e-05 0.0005187952415918618 0.020259723421642725 0.0 0.012549531306477419 0.0 0.0049013853503377305 0.0 0.00136270779824111 0.0 0.0 0.0 0.0 0.014779178223313235 0.00022346910452940302 0.008544742885518956 0.0 0.0 0.0066466481894084965 0.0037321054487469466 0.009210115793594053 0.0 0.0 0.0010300923426366786 0.004387416177260295 0.0 0.0 0.0 0.0021117757746199626 0.0 0.00046150508247077985 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004877273712755943 0.0 0.0005371719505993161 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027968250204676477 0.004240683376953131 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002987429431853241 0.000607038583936623 0.0 0.0 0.0 0.0 0.015878069631575273 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010302433984155186 0.0 0.0 0.002385950653875271 0.0 0.007482534910706013 0.0 0.009242783584578466 0.0 0.0 0.002220512587183182 0.007181111768890468 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Chlordane 0.16934374734008048 0.0 0.0 0.0 0.0 0.0 0.0 0.00011760085504163596 0.0 0.0 0.0002624472703620503 0.022172309517528965 0.0017017053928314034 0.0 5.5765296069896436e-05 0.0018331275152667402 0.029092943238435573 0.0 0.014903585570129347 0.0 0.006076187472994966 0.0 0.0 0.0 0.0 0.0 0.0 0.01806499452617641 0.0003381651711831641 0.010063544913862254 0.0 0.0 0.007894724532838519 0.005452894416943796 0.010390313080814234 0.0 0.0 0.0075361209094746695 0.004266011641003248 0.0 0.0 0.0 0.0013072041216458624 0.0 0.00021519926767952848 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005096151651208404 0.006945696502920347 0.0004686763680167174 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002740840194702319 0.005871358551204622 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0035008719044216908 0.0006358824623011523 0.0 0.0 0.0 0.0 0.016806676835339658 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010693616909300048 0.0 0.0 0.0034991417552110156 0.0 0.008571861044456227 0.0 0.009227895066097013 0.0 0.0 0.0027134736728255844 0.01205652282411966 0.0 0.0 0.0 0.0 0.005622476470287244 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin aldehyde 0.13060671456068035 0.000432632754568158 0.0 0.0 0.0 0.0 0.00016844878813073756 0.0002578464037109825 0.0 0.0 0.0005515801049739771 0.023150591676337446 0.0005303490824067694 0.03500988317184959 8.37392192589696e-05 0.011640480418148786 0.04644378863838638 0.0 0.020490413228088786 0.00042917145414455714 0.03432117368269934 0.0032537070665578124 0.0037090605543262664 0.0004177420308510526 0.0 0.0 0.0006777121122722036 0.008566327509924388 0.019145186064623877 0.010589151300837573 0.0 0.0 0.023617669564027163 0.02288821171882279 0.01873632552072431 0.0 0.011750054420521643 0.006576987927297531 0.0 0.0011428528119419453 0.0 0.0 0.10187616623668908 0.0 0.0011323903875408033 0.0 0.0 0.0 0.0 0.0002553373952464166 0.0 0.0 0.0 0.0 0.044325765473999815 0.0 0.02449643492070771 0.011022838897624246 0.17548665082325812 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008032590881622959 0.0 0.006137430502233004 0.14985284901925108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.050536092088187476 0.0 0.0128175357238056 0.01360133629384388 0.0 0.0 0.0 0.038878483568800096 0.028504336421029234 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006926348481361672 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011506031359347214 0.0 0.020673756121826623 0.0013558704929059473 0.0 0.0 0.002395265596483368 0.03877340334601918 0.06622608612735574 0.011129560293672656 0.010752790529657079 0.0 0.0 0.0 0.023170367120437213 0.0 0.0 0.0 0.003386797825641142 0.011816644758455801 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006670199252053336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin 0.1105302405414288 0.00034050123496310626 0.0 0.0 0.0 0.0 0.0 0.0001901588341422756 0.0 0.0 0.0003936034447370769 0.024101491241643895 0.0005395866289263355 0.01977432360497296 6.056441671710984e-05 0.0030518717248350005 0.06059579361371252 0.0 0.0010617667848280632 0.00025254576197869115 0.026068295867005542 0.0 0.002182700178551099 0.000673068449540219 0.0 0.0 0.0007816788817378243 0.009416729789927736 0.02125121085942466 0.013350979150318909 0.0 0.0 0.02091180120807492 0.002020765749881281 0.015817539702327497 0.0 0.010964488904297482 0.011229353228912161 0.0 0.0 0.0 0.0 0.09460559965194311 0.0 0.0006387774825888444 0.0 0.0 0.0 0.0 0.0 0.0 0.0011069018251332393 0.0 0.0 0.03051572160390227 0.0 0.020328907242700783 0.013987582838216026 0.1625620699648709 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009021933749161442 0.0 0.00694835061199424 0.092868246528288 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0053959692195537385 0.001582224021085326 0.0 0.0 0.0 0.04543940169895349 0.010842419053745646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007124050431470689 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004712842482150946 0.0 0.022656897688363858 0.0010551056247729853 0.0 0.0 0.006672879040544341 0.06672386680536327 0.04814892313382618 0.011561396500467645 0.007858400570800377 0.0 0.0 0.0 0.02020812697224213 0.0 0.0 0.0 0.0 0.008432269474951348 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007409308260557525 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyldichloroethylene 0.011118247728854147 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003423611119739232 0.0 0.01204166049488528 0.1258322904537813 0.0 0.0031779870533873897 0.0014469199011632383 0.0 0.0 0.00064034641583928 0.0 0.0 0.004848511073481979 0.0 0.0 0.004895210238917703 0.0 0.006108557374564283 0.0008670847643777223 0.008667258171141492 0.0 0.0 0.0023778503139065643 0.0 0.0 0.0 0.011759231066392043 0.0016940012862730345 0.0 0.0005295512683694859 0.0 0.0 0.014428617171272843 0.0 0.00032892149755987126 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016531678990976354 0.0 0.011563564976593915 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014920886233202993 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00034590713640113654 0.0017498233494337692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00048009613908223917 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007662995873572059 0.0 0.002117394043039619 0.0 0.0 0.0 0.0215067683679216 0.0 0.0 0.025814527692702035 0.0 0.0 0.0 0.0 0.02307207624820473 0.0 0.0 0.0 0.0 0.0073344915866692196 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Methoxychlor 0.0 0.0 0.0 0.0 0.0 0.0 7.547941336850558e-05 0.0007029784189121593 0.0 0.00011483216873965738 0.0076904618617404516 0.0 0.09686245904861432 0.0 0.0 0.04314034170059225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0001476135447885443 0.0 0.005577979051469166 0.0 0.0 0.007726663169314711 0.0 0.0 0.0 0.001755002982607367 0.005791747587495687 0.0 0.0 0.0 0.0 0.0 0.04448421716063816 0.0 0.0 0.0 0.0 0.00018959844541521556 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008123356153011128 0.0 0.0 0.0 0.010947739570070204 0.0 0.0 0.0 0.0 0.0 0.014994708377375543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009576079176411002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.052861252801319446 0.020371467786499956 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.024139921714142032 0.008636555767463867 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007692407782342093 0.0 0.00241725459198918 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018762622816947686 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014667602928847496 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyldichloroethane 0.0030076103012569885 0.0 0.0 0.0 0.0 0.0 0.0 0.0008184427907035731 0.0 0.0 0.0 0.0 0.002056254228651673 0.04153251835913369 2.954433612574843e-05 0.04731634122173203 0.023269178951524094 0.0 0.0 0.00015105418811008826 0.0 0.0 0.001793221804621332 0.00034872733497447346 0.0 0.0 0.0 0.0 0.0032299835896724732 0.012585083256870912 0.0 0.0 0.009121519069990749 0.027674773369957006 0.0 0.0 0.0 0.0 0.0 0.0023206659625522106 0.0 0.0 0.01050929346596775 0.0 0.0005662110280054225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007244719639011436 0.006769700359687297 0.05345418342665361 0.008186639467511336 0.022482525026044996 0.0 0.0 0.0 0.0 0.0 0.0 0.010721021902234342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0023960327960540306 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008274669162222744 0.0024938792883178423 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007599030085488755 0.0 0.0 0.0009880031093386634 0.0 0.0 0.017521138398013437 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyltrichloroethane 0.004692861948896155 0.0 0.0 0.0 0.0 0.0 0.0 0.0007778299057791523 0.0 0.0 0.0 0.0005616090687378324 0.0027787754846136286 0.058853394768522076 0.0 0.04819480055504425 0.02318070409968179 0.0 0.0 0.00025069195222991253 0.0 0.0 0.0018151602898401479 0.0 0.0 0.0 0.0 0.0 0.0033374825929043802 0.008750197606048669 0.0 0.0 0.0029053124590725774 0.027207412492037786 0.0 0.0 0.0006588509163521834 0.0 0.0 0.0023979014254834246 0.0 0.0 0.010195564026853112 0.0 0.00028012915900955997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007485835458416365 0.0053622481389019 0.05363591603172288 0.010252051247322331 0.03139579452266143 0.0 0.0 0.0 0.0 0.0 0.0 0.011567009790542634 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004947321093378786 0.0 0.0 0.008880620888124113 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005156463831389377 0.002176464742514637 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002744435055673475 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006109565072101107 0.0 0.0 0.0010659657020591622 0.0 0.0 0.015394934254469571 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006350440545726909 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(4-tert-butylphenyl) phosphate 0.0 0.0 0.0 0.0 0.0016334060239588139 0.12426514943875824 0.0 0.0003956685744836462 0.0 0.00020609328917288293 0.0 0.0 0.000805757125290338 0.0 0.0 0.0014616638335050666 0.02549870952040803 0.189695375366971 0.0 0.0 0.0 0.0 0.0 0.0 0.2957673370199088 0.0 0.0006213980052385483 0.0 0.0 0.0 0.0 0.0 0.0020343725806423415 0.005931899042912217 0.0 0.0 0.0 0.0 0.0 0.017309424677496316 0.0 0.0 0.001355558864712045 0.0 0.01944471897029605 0.0 0.0 0.0 0.0 0.00040279355668247895 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0024524024511025067 0.0 0.008885798992055244 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018293574257111673 0.007429386224620146 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0643879627215991 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016815259060311756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04327042935639109 0.0 0.0 0.0 0.0 0.012341356867974117 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-n-butyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00247777514943351 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009411179364371817 0.0 0.0 0.0 0.0 0.0 0.02062881570692081 0.0 0.0 0.0 0.0 0.002016267457945074 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08312940823216429 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013364527190112422 0.0 0.0 0.0 0.0 0.05308202465635862 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(1,3-dichloro-2-propyl)phosphate 0.032939583762398826 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004493069707426499 0.001079487367443505 0.0 0.0 0.0018863989576458492 0.02632838672587722 0.0 0.0 0.0 3.9622905939946976e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0004620548953535482 0.0 0.008822118683394027 0.0 0.0 0.0 0.00723267196455484 0.0 0.0 0.412163952235192 0.01786289838377969 0.0 0.0 0.0 0.0 0.0 0.0 8.492104956855528e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0033704736349627683 0.0 0.018383902930884745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05556479630972045 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016214303537538256 0.0012816034073793205 0.0 0.0 0.0 0.0013059505538675449 0.008894567688397609 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-o-cresyl phosphate 0.0 0.0 0.0 0.0 0.012109305950233379 0.0 0.0021310706562003836 5.1172643247905195e-05 0.0 0.00010010429039833895 0.0 0.0 0.0016506529093779734 0.004826263378977631 0.0 0.012299348649154912 0.006020741952380407 0.0 0.0 0.0003686367370167852 0.00017611026226217727 0.0 0.0016454329850900064 0.0001768510943416989 0.0 0.0 0.0014449192059979438 0.0 0.00038889818674612365 0.0021867262693352077 0.0 0.0 0.041457380551750155 0.10328400812572494 0.0 0.0 0.0 0.0 0.00038095142261344026 0.2746775393355937 0.0 0.0 0.0023221587674521005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010440701032659448 0.0 0.0 0.0 0.0 0.0 0.01025325459681435 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0035390221425354177 0.0 0.029611787258124075 0.0 0.0 0.0 0.009633252111216907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021487195003457225 0.0 0.06463572447521572 0.00665276304543606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020491485324236106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017677409737168515 0.0 0.003865660949438027 0.0 0.003045986163814095 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00045303278450196054 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04780253940324748 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003934198920877562 0.0 0.0 0.0 0.11912646015664646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011832338481267099 0.0 0.0 0.0 -Tri-m-cresyl phosphate 0.0 0.0 0.0 0.0 0.006968229350017091 0.0 0.0 0.0 0.0 0.00040462805283600584 0.0 0.0 0.0 0.0 0.0 0.009621566975718782 0.009676396165918989 0.0 0.0 0.0022622873837911386 0.002885208413610164 0.0 0.0 0.012291144145421724 0.0 0.0 0.0037110279529649075 0.0 0.0 0.0 0.0 0.0 0.006895612474725483 0.04482240696072667 0.0 0.0 0.0007509059783335077 0.0 0.0 0.033757457768659495 0.0 0.0 0.0007914260848044336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006008040400459877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009530997136010756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014280834073599593 0.0 0.008917024249871274 0.0 0.0 0.0 0.015482338311718547 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0460853773216253 0.007133412750204685 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03446113009328269 0.0 0.013223700081304366 0.0 0.0009658048713602288 0.0 0.005149647208945886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028556329585708536 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.052486092276413585 0.008110795544094548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006340580932554175 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-p-cresyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004666033278166468 0.0 0.0 0.0 0.0 0.0 0.005946350273578861 0.009158148788052965 0.0 0.0 0.0035921287435580354 0.0024485480682832866 0.0 0.0 0.010820853961324603 0.0 0.0 0.004262885752766212 0.0 0.0 0.0 0.0 0.0 0.003278845687733353 0.041905824070615987 0.0 0.0 0.0006062645137683137 0.0 0.0004671348120928879 0.04341237082983265 0.0 0.0 0.0006599618921846929 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015361379486759817 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001407046521050683 0.0 0.025724712811156698 0.0 0.0 0.0 0.01465313691321206 0.0 0.007336198793535808 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04038983673431216 0.008198166208309758 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.033161098484487624 0.0 0.0038173598851102245 0.0 0.001009299759338264 0.0 0.004157708756213022 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03075961009778056 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10850160289647716 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Isodecyl diphenyl phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03649231850926125 0.0 0.0 0.013446125691128314 0.06520110320166875 0.0 0.0 0.0 0.0 0.0 0.005510951769351632 0.0007683442653971714 0.0 0.4122773057565717 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011787848290443958 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008677281100954339 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11252976076423966 0.0 0.008435195208456684 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001350734085134488 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(isopropylphenyl)phosphate 0.01733682431935821 0.0 0.0 0.0 0.011900822904909946 0.0 0.00028769823505261064 0.0012446828957711606 0.0002355094234317107 0.00012721242057550685 0.0 0.0 0.006491796404861695 0.0035308013777180266 0.0 0.04261827516997292 0.03524494245198734 0.0 0.006704213537407247 0.2520159660977677 0.0 0.0 0.00039484757646297207 0.0005634033980502557 0.0 0.18207675907106227 0.001371115647612071 0.0 0.0003726990687634849 0.0013078728291398348 0.0 0.0 0.0163064450927038 0.010161799166679376 0.0 0.0 0.005059150968136369 0.0 0.0 0.007439041165574108 0.0 0.0 0.020547470326919236 0.012366572371392014 0.0 0.0 0.0 0.0 0.0 0.11995167595915297 0.0 0.010260945962009969 0.0 0.01786181589100143 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006083172121124587 0.0 0.0 0.0 0.0027751238527600067 0.0 0.02233792341331633 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02013030071701744 0.0 0.0008059896499933245 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014005356003130227 0.0 0.0 0.0 0.0 0.0012696928350013118 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034644983390978083 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004252822919717031 0.49189510336864195 0.0 0.0 0.0 0.0 0.0 0.0 0.020202034111700594 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04494709545887259 0.023628291098764544 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(3,5-xylenyl)phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007044478140254384 0.0 0.0 0.0002832205132578819 0.017255180717532327 0.0 0.01039368614530655 0.0 0.0 0.0 0.0 0.0 0.0 0.0011201473649682008 0.0 0.0 0.028219850554559053 0.002035141349922368 0.0 0.0 0.0 0.0 0.0 0.013537886376592584 0.0010346070906223793 0.0 0.0 0.03310390049720925 0.0 0.0 0.01139814534425507 0.0 0.0 0.004077602542442653 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0025071951101365364 0.0 0.0 0.0 0.0 0.0 0.0 0.06013266056367986 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007368697241257192 0.0 0.10598560335138614 0.0 0.0 0.0 0.0 0.01790528964845304 0.0 0.0 0.004816230209514116 0.0 0.0 0.0 0.0 0.0 0.0 0.03290117830888909 0.0 0.02654340351662002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009976579317185102 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05756111981021594 0.028001472658755584 0.0 0.0 0.0 0.0 0.0 0.0 0.01972096025128215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-butoxyethyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02607566935397843 0.0 0.007309237762564281 0.0 0.0 0.0450480867338696 0.0 0.0 0.0 0.0 0.0004579735419869076 0.0 0.001622574630001803 0.002778765236081446 0.0 0.0 0.0031963526550442237 0.0 0.009904159438859916 0.0 0.0 0.0 0.01681602969406159 0.0038028673441786124 0.08190774313427894 0.0 0.0 0.0 0.0 0.012323872024601869 0.0 0.0 0.0 0.0 0.004055388718998769 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011087316224719114 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034132145926588776 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018223169253269483 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0307993304460042 0.0 0.0013850990298693293 0.08633455125827726 0.0 0.0 0.0 0.01151489611038757 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021876709977648313 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003840416793510265 0.06874140394468171 0.5586258801148255 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008342150525801997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-chloroethyl) phosphate 0.03505847365096222 0.0 0.0 0.0 0.0 0.0 0.004986670728283548 0.0 0.0 0.0 0.008711940675310063 0.0 0.07289725313517811 0.0 0.0 0.11496649652551237 0.018756730039866838 0.0 0.0 0.0 0.0 0.0 0.007314319831028013 0.0 0.0 0.12463212830535526 0.0 0.0 0.0033090022848059762 0.03677131311651516 0.0 0.0 0.0 0.0 0.0 0.0 0.0003551011664716488 0.0 0.0 0.0 0.0 0.0 4.7548703202415994e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004145548481597353 0.0 0.0 0.0 0.0 0.0 0.0 0.000797447688804734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02767699662380916 0.0 0.0 0.0 0.0 0.0 0.0 0.0005246957453609188 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18663818217616354 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(1-chloro-2-propyl) phosphate 0.013867098455157306 8.497606104771808e-05 0.0 0.0 0.0 0.0 0.0 0.003735937356974809 0.0 0.0 0.025251815316448278 0.0 0.06795961720357079 0.0 2.2699721529647516e-05 0.0024758312956042533 0.0 0.0 0.0 0.006652594094146234 0.0 0.0 0.0 0.0 0.0 0.0 0.0007503996465135645 0.0 0.00959124007977155 0.030473125297967297 0.0 0.0 0.001517729865517464 0.016260601651873426 0.0 0.0 0.0 0.006734634300249442 0.0 0.0 0.0 0.0 0.18286563173415651 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007844271731527915 0.0 0.0 0.011092233433176694 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.047558386112022656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013519141516981146 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003384863756618661 0.0 0.0 0.0 0.0 0.0 0.0 0.10566593958628613 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5409762397334477 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-ethylhexyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04178759188963638 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0814419524658027 0.0 0.0 0.0 0.0 0.0 0.0 0.0421033314177758 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Triphenyl phosphate 0.005152242720121872 0.0 0.0 0.0 0.0 0.0 0.007794024879451712 0.0002516171346736942 0.0 0.0 0.0 0.0 0.021203616106887466 0.0 0.0 0.018125037675149433 0.0 0.0 0.0008246380570121177 0.0 0.0 0.0 0.005607691327656828 0.0004409100962742758 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.08050050344784423 0.0 0.0 0.0 -Dimethoate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.023960858433525297 0.0011498893873018964 0.0 0.0 0.0 0.005727628372577988 0.0 0.0 0.0 0.00017427718470883893 0.012658236063805565 0.0 0.0 0.0005901184502710699 0.0 0.0 0.0 0.0 0.00910090394981092 0.0 0.0 0.0 0.09473676346695337 0.004538394577373643 0.0 0.0 0.0025280591879357824 0.0022758959536109433 0.0 0.0 0.0 0.0 0.00011750557022638942 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0031827116144919564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001303249051992391 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.030787371361275677 0.020836058111996406 0.0 0.0 0.0 0.0 0.0 0.001388844647526705 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008141155940768589 0.0 0.0 0.0 0.0 0.022889071580861287 0.0 0.0 0.0 0.0 0.5133197330059182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.0 0.0 0.0 -Cyproconazole_isomer2 0.04530407807318936 0.0 0.0 0.0 0.0 0.0 0.0 0.0001373772368381914 0.0 0.0 0.008641149782851618 0.0 0.0 0.0 0.0 0.022998280256346048 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003282114220066014 0.0 0.0 0.0 0.006018820894586174 0.005020000847148009 0.011645999553185116 0.0 0.0 0.001918908472991436 0.0 0.06073918848711989 0.0 0.0 9.742871342599159e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01300153828389878 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000877959638298547 0.0010766995130831794 0.0 0.018033908630986036 0.0 0.0 0.0 0.007953594810267015 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03993068759853844 0.0 0.0 0.0 0.0 0.04360774027217779 0.0 0.0 0.0 0.0062535694145423315 0.18512161038401206 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.02546148101538813 0.0 0.0233265409284287 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006157791457313885 0.001809583193431687 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.3935774707401791 0.0 0.0 0.0 0.0 0.0 0.0 0.0070623879441391825 0.0 0.0 0.0 0.001940606143768909 0.011387153790613324 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Difenoconazole_isomer2 0.03553284820744856 0.0 0.0 0.0 0.0 0.0 5.132741344328644e-05 0.00040696951854721 0.0 0.0 0.0 0.0 0.06684912899520211 0.002533960551001549 1.1963690848520596e-05 0.0021978600975749436 0.0 0.0 0.0 0.00012635926175228777 0.00037840291223078544 0.0 0.0 0.0004801317780190564 0.0 0.0 0.0 0.0 0.000436026718508693 0.0030215717462451115 0.0 0.0 0.00488897344301464 0.0005520190887123007 0.0 0.0 0.0 0.0 0.0010336890139028654 0.0003132747694575946 0.0 0.0 0.01201645364498877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000977989900881805 0.0 0.0 0.015009572036051438 0.0 0.018314523826280214 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03444240873058353 0.0 0.0 0.0 0.0021306195964200018 0.010254031872114619 0.004681299140263795 0.02587548436786699 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000886393439428457 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007067912505553957 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005873019527038155 0.0 0.0 0.43317358996336186 0.0 0.0 0.0 0.0 0.0 0.0 0.007559497203634716 0.0 0.0 0.0 0.0 0.012244904999043002 0.0 0.0005917939121518802 0.005983322942997761 0.0 0.007886471196693536 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0071281789540816685 0.0 0.0 -Diniconazole 0.007577679208815602 0.0 0.0 0.0 0.0 0.0 0.09976910337228515 0.00024323276858427708 0.0 0.0 0.0005706825133263121 0.001034152800146623 0.00025905168814027496 0.03339678999824445 0.0 0.01439009335887938 0.012157103738035142 0.0 0.017593832985125277 0.0 0.0 0.0 0.01974344983664562 0.0 0.0 0.0 0.0 0.0 0.0007061201863536746 0.005598160169365498 0.0 0.0 0.0 0.009737789608741382 0.0 0.0 0.010732139256338936 0.02760330351382411 0.0 0.0009059538849178687 0.0 0.0 0.016033126176628762 0.0 0.018631098924529254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0028282320713166943 0.014546506730781422 0.0030777821123531015 0.014574153951830711 0.060746326336803935 0.0 0.0 0.0 0.0 0.0 0.0 0.00909973976480025 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.030782603501550147 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008960794896775258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04072120749849459 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005260298253443924 0.0 0.0 0.0008385927445891721 0.0 0.0 0.0272408157188167 0.0 0.015034378530765162 0.0 0.0 0.0 0.0 0.08810828784278397 0.0 0.0 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0.0 0.014731022225334445 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019948464982392142 0.0 0.008406010948570785 0.031033456403073926 0.0036439117960984564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002028163306971366 0.0 0.0 0.02781379400156563 0.0 0.0 0.002432727458665552 0.0 0.0 0.11431527796038157 0.0 0.0 0.0 0.0 0.07764695310840075 0.0 0.03467393212088409 0.002540035017695434 0.028773602959223616 0.07991385800166735 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.023974973969687015 0.0 0.0 0.0 0.05524035556798129 0.0 0.0 0.0 0.0 0.0 0.0 0.0046541340390405615 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Etoxazole 0.02372004623218505 0.00269016314610117 0.0 0.000577282460322717 0.003650351063978871 0.0 0.01091234436753776 0.03392240166971943 0.0 0.0 0.0 0.0 0.03499340170327608 0.13412459666719054 0.00011827265071603373 0.0077346457779243 0.03635215925271785 0.0 0.0010423537388096608 0.003694515061470252 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0.012021438998139365 0.018980968855459447 0.0 0.019532469273707654 0.0072594507330665395 0.0 0.005594762257630241 0.001478654109077726 0.06150872938586968 0.0 0.0689591054621371 0.0 0.03295371156467606 0.0 0.030508482180453902 0.02067509410422503 0.0 0.015411318071830393 0.005466706851318788 0.003253193943533861 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1027909809180103 0.0 0.0 0.0 0.0 0.006257511734993747 0.0 0.0 0.0 0.03600920568641262 0.0 0.0 0.0 0.0 0.0 0.002012410174701258 0.00577480509283843 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Fenarimol 0.08860129355809264 2.2683251583178535e-05 0.0 0.0003126054700557387 0.0 0.0 0.010745297393538524 0.0 0.0 0.0003268563508764249 0.0 0.0 0.000204142826514948 0.010815453221838753 0.0 0.03802241479319202 0.0015358408659797605 0.0 0.0 0.0015632694955629454 0.07536401412528759 0.0 0.019639913555641524 0.0 0.0 0.1335275862204626 0.0 0.011459604680557317 0.0011472033742538732 0.0012278382569786991 0.0 0.0 0.0004513519879954661 0.0 0.03015617157170236 0.0 0.10047469373434316 0.027133194152001387 0.0 0.01443592815815697 0.0 0.0 0.0 0.0 0.0014892776557028787 0.0 0.0 0.0 0.0 0.0 0.0 0.004985615480857813 0.0 0.002573129734148275 0.014132370421501731 0.0 0.0 0.0 0.0006313384239476077 0.0 0.0 0.0 0.0 0.0036543976867372935 0.0 0.0 0.0 0.0 0.019559189327959053 0.0 0.0 0.0 0.0 0.0 0.08194565218495821 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00039862853041976697 0.0 0.0 0.004108568177940585 0.0 0.0 0.0 0.058617985431076526 0.0 0.007586661968258109 0.0 0.0 0.005795308126530663 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021181657726595036 0.0 0.0 0.07342701219601422 0.0 0.0 0.0 0.0 0.07182516856456996 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011126521390122728 0.0 0.0 0.0 0.2689786071978772 0.0 0.0 0.0 0.0 0.0 0.0 0.0021433036823439717 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Fluquinconazole 0.000564513461625034 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008053405185267014 0.0 0.0 2.2821053785473465e-05 0.002281273844857451 0.010212902828129828 0.0 0.0 0.0 0.0 0.0 0.0007543859995934932 0.0 0.0 0.0 0.0 0.0 0.01240332909371279 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029670755224050823 0.0 0.0 0.0008375324935551345 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0026146322660310873 0.0022947463998097264 0.038230496159077476 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0132402506896341 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011624077398420588 0.0 0.0 0.0 0.0 0.0 0.0 0.007314046396127206 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006433550741855934 0.0 0.0 0.0 0.0 0.0 0.01211614440798288 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01852897662033562 0.004613224697818744 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Flusilazole 0.003221383186923868 0.0 0.0 0.0 0.0 0.0 0.07476824588734894 0.0009033079706694692 0.0 0.0002695033794814095 0.0 0.0 0.0 0.0 0.0 0.04058854133488964 0.005855792951729375 0.0 0.0 0.0003355227527471632 0.016846856681078905 0.0 0.017331619043559513 0.0 0.0 0.03700983094212535 0.0 0.0 0.0007929218911803305 0.001513568300788479 0.0 0.0 0.0 0.011282957757070389 0.0 0.0 0.0 0.0 0.000739453452376807 0.003427894439544187 0.0 0.0 0.00018244877709916297 0.0 0.02228359224118114 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001778491016364183 0.03270841194214998 0.03893364378056733 0.0 0.0 0.0005407308446171221 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017742979338482654 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005324487920657731 0.0 0.0 0.007349423104892894 0.0 0.0 0.0 0.0 0.02775716161826357 0.01686499575088474 0.0 0.0 0.04124228017806457 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0087029726626117 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Flutriafol 0.0 0.0 0.0 0.0 0.0 0.0 0.004335868331576543 0.0005351072515116464 0.0 0.0001143161023615268 0.0 0.0 0.0009485640071218726 0.0 0.0 0.05126970266433231 0.0 0.0 0.0 0.0004913076527677592 0.08605771400036594 0.0 0.011775752921429378 0.003598212178009568 0.0 0.0 0.0 0.0 0.0 0.04155654832710274 0.0 0.0 0.0 0.0 0.0 0.0 0.0030210420931723763 0.0 0.001433925360431134 0.0 0.0 0.0 0.0 0.0 0.0017210438596665714 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014644873671163327 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009326889812584884 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009434868612914229 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002514572763233198 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Hexaconazole 0.09778494005177628 0.0 0.0 0.0 0.0 0.0 0.010340561432026496 0.00013006607239124827 0.0 0.0 0.0018028247516177248 0.0009641337826456286 0.0 0.008922083943309778 0.0 0.035816342495358984 0.0 0.0 0.01795267603555613 0.00016141097072563387 0.0 0.0 0.03382051891847512 0.00041817121070718093 0.0 0.0 0.0 0.008403861470993009 0.0010106603759624689 0.020717890021832275 0.0 0.0 0.0016515817592686896 0.0003744370485550843 0.0 0.0 0.01103155083699031 0.02846693072546269 0.0012248228282774238 0.0 0.0 0.0 0.03269094187583353 0.0 0.0006193591184463421 0.0 0.0 0.0 0.0 0.0 0.0 0.014417028374259677 0.0 0.0 0.010402721500510602 0.001454994348731095 0.006233682167196735 0.016358925407268396 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11095495942696747 0.14622264918601358 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009047130929419171 0.0 0.004066835236801946 0.0 0.0 0.0 0.01263350430687108 0.0 0.002379412830897966 0.0 0.0 0.002044738983862445 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.029055982482282482 0.0 0.0 0.0 0.0 0.0 0.0012957529774658286 0.03338145610879921 0.0 0.0008300341231476844 0.0 0.0 0.0 0.0 0.02620312520511203 0.0 0.0 0.0 0.0 0.03862238586836456 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009915742259617472 0.0 0.0 0.0 -Nuarimol 0.10062819583123908 0.00020516330777438414 0.0 0.0 0.0 0.0 0.009906763195850937 0.0003784958501622231 0.0 0.00040880163863121587 0.0016398474100997268 0.0 0.2936210041931014 0.009981094348930814 1.2806152016731933e-05 0.020572423007388478 0.01089460885370115 0.0 0.0 0.00024297176620158718 0.018387726108279 0.0 0.017649055497213767 0.0020151680596267405 0.0 0.00033112776281546776 0.0 0.0 0.0016475666630568484 0.0033707172213795337 0.0 0.0 0.010006972145608558 0.00360073829458471 0.019696802795384823 0.0 0.032032969980017124 0.027134166239745353 0.0 0.013560240715291081 0.0 0.0 0.005720558604180815 0.0 0.039378850703424895 0.0 0.0 0.0 0.0 0.0 0.0 0.0028998701336817685 0.0 0.0034191690452419457 0.018202317238476123 0.06688923288024769 0.0 0.0 0.00871381486422082 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01126683679881884 0.0 0.09279375494042846 0.0 0.0 0.0 0.004195051957310586 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006776006809120762 0.007408813647793027 0.002622115500591286 0.0 0.0 0.0 0.0 0.06688256102569395 0.04958815023309492 0.0016169295228900095 0.0 0.0 0.02360211354166514 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01188896690062691 0.0 0.00516340668842012 0.0 0.04952168024556274 0.0 0.0 0.0 0.0 0.04213988935437896 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.30458644595569057 0.0 0.0 0.0 0.0 0.0 0.0 0.0006168054543830806 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Paclobutrazol 0.000877661152074135 0.0 0.0 0.0 0.010754820348646924 0.0 0.0 0.001805273741063093 0.0 0.0 0.021696632714458704 0.0 0.0057739609897078355 0.0 2.7724272843079714e-05 0.01813165856891076 0.0041288944615746 0.0 0.001413991655178742 0.0 0.002601475742861774 0.0 0.0017916481995714256 0.0 0.0 0.0 0.0 0.0 0.008240897166369276 0.001758355293915877 0.0 0.0 0.011490649054517545 0.01698013568359206 0.0 0.0 0.023845824647149173 0.0014704582872631068 0.0 0.0 0.0 0.0 0.07633584759020334 0.0 0.00099622350826478 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0196587928004186 0.0 0.08248145272632912 0.0 0.008120670353894006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07232447511102404 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01162611500191991 0.0 0.0 0.004572259558178184 0.0 0.0 0.0 0.048724739125461436 0.0 0.005461358731087564 0.0 0.0 0.22688348126343952 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.022332941147456903 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0031010827685043004 0.0 0.0 0.0356844142320989 0.0 0.0 0.0 0.0 0.020592612243090627 0.0 0.0 0.0 0.017822616235306316 0.46481263361292713 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019569494595576015 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Penconazole 0.00012404200989491064 0.0 0.0 0.0 0.0 0.0 0.017407304487324565 0.000399477964087498 0.0 0.0 0.000770801630256419 0.0 0.018106036337563837 0.0 0.0 0.0036951906662049294 0.002087739241759528 0.0 0.0 0.0002843870851176618 0.0 0.0 0.03464730737249992 0.0 0.0 0.013014700578032126 0.0 0.03299301749838678 0.0005629885059901328 0.07836476567926473 0.0 0.0 0.0 0.0057922547006163064 0.0 0.0 0.0007451658788848462 0.07929432826473883 0.0 0.0 0.0 0.0 0.010771877452492645 0.0 0.0191584339953958 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00973022937904911 0.0 0.00650815039870988 0.014048757919571865 0.002385654737669142 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0063214520420599215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015121662846663774 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015259731058496685 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0052009966087651705 0.016513084793746177 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.060763947613922356 0.0 0.0 0.0 0.0 0.0 0.008221512000108417 0.0 0.0 0.0 -Propiconazole_isomer1 0.008486303196419472 3.944681131585644e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00017401249744111857 0.0 0.0 0.0 0.0 0.0 0.0034979680940364194 0.03154891561757263 0.0 0.0 0.0002545425720232082 0.0 0.0 0.0038904220309830193 0.0 0.0 0.01042343326985813 0.0 0.0 0.0 0.0027417683504251883 0.0 0.0 0.010828925688614046 0.0 0.0 0.0 0.15730702340481711 0.0034902633930563483 0.0 0.0033842126375736212 0.0 0.0 0.06136143800289669 0.0 0.00823135495073531 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008675849557059937 0.011954551647536494 0.020008228186830058 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5778265021292126 0.0 0.0 0.03772324008103948 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002117129260352206 0.0 0.00332089033321952 0.0 0.0 0.0 0.010400682861347777 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07772735944356828 0.0022812144948066637 0.0 0.0 0.0 0.0 0.0 0.0 0.0016776530900332411 0.08401924055537831 0.0017627412124183203 0.0005480164983333367 0.0 0.0 0.0 0.0 0.029714691309691062 0.0 0.0 0.007838877876356452 0.0 0.005361210487526337 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004013611015564383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Propiconazole_isomer2 0.002921727174083367 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020800128750877935 0.032173876164885 0.0 0.0 0.0007865897399740888 0.0 0.0 0.0009530130472602013 0.0 0.0 0.0 0.0 0.0 0.0 0.004072363620047565 0.0 0.0 0.016274882105929478 0.0 0.0 0.0 0.23078873703614217 0.0043581665446896225 0.0 0.0 0.0 0.0 0.010413409376215694 0.0 0.00011017381139660169 0.0 0.0 0.0 0.0 0.0 0.0 0.0009877862869477603 0.0 0.0 0.0 0.0 0.012115300952290705 0.011287325743178261 0.0007423577748151242 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6335417442437353 0.0 0.0 0.03847558633399148 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018657156362582017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08836655898880823 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01822270792788853 0.0 0.0005353766785217873 0.0 0.0 0.0 0.0 0.014860093629167442 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tebuconazole 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00010314952297052547 0.0 6.958312281180528e-05 0.022964173999465997 0.0 0.011909014152141848 0.0 0.0 0.010401569358394824 0.0058601213149884705 0.0 0.015793842052065517 0.0 0.0 0.0 0.010282675405633527 0.0 0.0 0.05420292741053422 0.0 0.0 0.03904644663627499 0.003087551106861598 0.0 0.0 0.00848426739820431 0.008549919397938577 0.0 0.0 0.0016156988633600985 0.0 0.0 0.015566208209349026 0.0 0.0 0.00012061980646188712 0.0 0.0002926858424627794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01953130688685747 0.005633151645060449 0.0 0.03385110590614698 0.0 0.015525751014499198 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002193292368205507 0.0 0.0006632846585463199 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002034912887054097 0.0 0.0010463472261281511 0.02265136790089697 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010492267677427412 0.0 0.0 0.0014343314324378152 0.0 0.0 0.02225210663756712 0.0 0.0 0.0 0.0 0.012093740813001 0.0 0.0 0.0 0.009602433795660956 0.49196750186604227 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009044139912561044 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tetraconazole 0.004915317842223161 0.0 0.0 0.0 0.12154746411094572 0.0 0.004242975209242355 0.000153047474104604 0.0 9.09291378402659e-05 0.0008795130700351717 0.006576693901014327 0.0009309044872272935 0.0 0.0 0.008362106687392833 0.0009382799402881276 0.0 0.0 0.00024055835767094683 0.0 0.0 0.008545729812877245 0.0 0.0 0.0 0.0 0.0 0.0011748529855326974 0.013410849764217097 0.0 0.0 0.0 0.0 0.0 0.0 0.038535734582240064 0.01334937779985783 0.0 0.0009052794146544724 0.0 0.0 0.02411728068998146 0.0 0.02926075303665523 0.0 0.0 0.0 0.0 0.0 0.0 0.0033243093418289875 0.0 0.002826126491262518 0.009014774806284567 0.0 0.019471250523430586 0.07918139075607412 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06656953579985672 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017731386169539086 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002509345243588998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03275837199430424 0.0 0.0 0.0 0.024118782903372892 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018842038382647624 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.025581367390648917 0.0 0.0 0.0 -Triadimenol_isomer1 0.0022900420684228164 1.769398887430207e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0001366719178145793 0.0 0.0 0.003922429137892946 0.00536574587916741 0.0 0.017397832477615168 0.0 0.0 0.0 0.0 0.00016312302521858342 0.0 0.0016213521205063828 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017225888566283487 0.0034296501840533826 0.0 0.0 0.030101385062864288 0.0006355734176915642 0.0 0.013362139144799822 0.0 0.0 0.0 0.0 0.0003134882793843763 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000222416234840384 0.0 0.0 0.012571054101917374 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005990002194919335 0.0011021317744310964 0.0015017914766961508 0.007238142838620104 0.0 0.0 0.0 0.6530903778998592 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1543437479888584 0.0 0.0 0.002241875928577856 0.005642441604512683 0.0 0.0030501852182674375 0.0 0.0 0.0 0.0 0.01570042942748086 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.13304144483879182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Triadimenol_isomer2 0.006276306473865621 5.4203981311495424e-05 0.0 0.0 0.0 0.0 0.00018015497476428505 9.120081948944864e-05 0.0 9.372255228346879e-05 0.0 0.0 0.004410933399701668 0.005626839246789385 0.0 0.029212410137401515 0.0 0.0 0.0 0.00023215477570955235 0.0 0.0 0.006563282967866244 0.0016193841714900997 0.0 0.0 0.0009787029340931135 0.007716216446825619 0.0 0.009728680561072388 0.0 0.0 0.0015038621188620406 0.002915651186772889 0.0 0.0 0.043317460691733284 0.0014601173053295767 0.0 0.016725597629380716 0.0 0.0 0.009343607023406574 0.0 0.00030781198022169923 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0066663674099314485 0.00016648949111705772 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027762983519801776 0.0 0.0003302413367800613 0.0 0.002157419994880756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0012029045577249908 0.0 0.0 0.0 0.0 0.0 0.0 0.03343888196468822 0.0015357538696875676 0.0017442919493501656 0.010457548890340689 0.0 0.0 0.0 0.6220057644083183 0.0 0.0 0.0 0.0 0.0018610389927413381 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017869680668572304 0.0 0.0 0.14947938247085052 0.0 0.007213942325076391 0.0021608505442793427 0.0067701849661657085 0.0 0.012051864363582514 0.0 0.0 0.0 0.0 0.014773501979452645 0.0 0.010327415767333677 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1324214959534009 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Metconazole 0.008017944522067898 0.0004277207268812339 0.0 0.0 0.0 0.0 0.009519086581549005 0.0010517540273030962 0.0 0.00017090045032513515 0.030140591361840805 0.0 0.002524741698959927 0.019255130542032563 0.0 0.03778855460260149 0.0038106344382243707 0.0 0.011804475992025151 0.0 0.011461696529417923 0.0 0.0016158485609678865 0.0011925040305117518 0.0 0.011215047805859458 0.0 0.0 0.02571405479958639 0.007072441230863583 0.0 0.0 0.059217005742396925 0.05128883491700987 0.0 0.0 0.009818865584384653 0.0 0.0007323574814391828 0.06823103471307837 0.0 0.0 0.008918180841871279 0.0 0.0003070028871104122 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009466042079955989 0.034556567099473114 0.004005086797101127 0.11732540908850458 0.0 0.00981910555936478 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.027201198306885433 0.0 0.0 0.0 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0.05811919260329645 0.03919466322307228 0.0 0.006088654954827971 0.0004216635058037027 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00023098849594595138 0.004448786112241663 0.0009844979278170118 0.0 0.0014995936368621227 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01349919958319952 0.0 0.0 0.011542723136085209 0.0 0.0 0.16885819011116895 0.02701953480486311 0.0011352220250239243 0.0 0.0 0.0 0.0 0.016645739075180434 0.0 0.0 0.5336996347532538 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018086522273077058 0.0 0.0 0.012010440443197688 0.0 0.00531032954008553 0.02283600134781841 0.0 0.0 0.01069945482912772 0.0 0.0 0.0 0.0 0.01053658819054525 0.0 0.0 0.0 0.0 0.07982324827144 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010352776646506122 0.0 0.0 0.0 0.004922269785534916 0.0 0.0 0.0 0.0 0.0 0.0 0.0004485800572033396 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012287819396795008 0.0 0.0 0.0 -Ipconazole 0.00844591959800774 2.3867529732900117e-05 0.0 0.0 0.0 0.0 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0.016004504733745144 0.0 0.0 0.0017968121929425067 0.0 0.0 0.0 0.012874720329668646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011377804264314898 0.009977666232084265 0.0 0.0 0.0 0.0 0.0 0.009976936922224637 0.0 0.0 0.0007041383979353737 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0068180808083152175 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04383268870194951 0.0065845225751999135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01076019668320512 0.003148374852525233 0.0 0.0 0.0 0.0 0.0 0.0 0.009583892344821238 0.0 0.0011036711421981834 0.0 0.0 0.0 0.0 0.0 0.0 0.0010554255422789878 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02237968495807316 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4-tert-Octylphenol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.755279678744218e-05 0.0 0.0 0.0 0.0 0.0 0.0 3.4028880905781066e-05 0.0 0.9088788152148044 0.0 0.0 0.0 0.0 0.0 0.0 0.002317261709421031 0.0 0.0 0.0006040105152612194 0.0 0.0 0.0 0.0 0.0 0.0006260716018901067 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014718740483084234 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07445926152175479 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011759253883186003 0.0 0.0886065973739652 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.09166457851369926 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.29084250981856286 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Estrone 0.0027417144504764757 0.0 0.0 0.0 0.0 0.0 0.0020424853336766355 0.0010303559716957208 0.0 0.0002886184424798637 0.0052288301651144935 0.0 0.007022550032896027 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0.002691486861609667 0.0 0.0 0.0 0.0 0.0 0.0082979986603745 0.009466319095131612 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008920541769416635 0.0 0.0 0.0 0.043658616015203086 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.31623371975319553 0.0 0.0 0.0 -17-beta-Estradiol 0.011645515226656952 0.0 0.0 0.0 0.0 0.0 0.033197330090311346 0.0011593949831483676 0.0 0.00036666242668499996 0.006059769293471897 0.0 0.004225884413903199 0.0 0.0002108112007481792 0.02434907304272976 0.0 0.0 0.0 0.0 0.008492709503076606 0.0 0.0851769291245178 0.011038548259525516 0.0 0.0 0.0 0.03468818366946997 0.006088294442671763 0.0 8.491318225734283e-06 0.0 0.016877383172501113 0.0917270447400931 0.0 0.0 0.001204898384638665 0.006026466200524494 0.0 0.020296497396428456 0.0 0.0 0.0005115089156332656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009975237545543905 0.0 0.0 0.1578362185077909 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003406740077282792 0.0 0.04893031785826824 0.0 0.011096414157598152 0.0 0.0 0.0 0.0 0.01569510672258614 0.006916250320571907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11103518523395653 0.0 0.0 0.009847052943511085 0.012447881609859225 0.0 0.0 0.0 0.0 0.0 0.00977273674879971 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013392022272573741 0.0 0.0 0.0 0.0 0.0 0.0 0.0170977949652655 0.0 0.0 0.0 0.0 0.007944110068603821 0.0 0.0 0.0 0.03144579887339493 0.0 0.0026227987333341486 0.0 0.0 0.0 0.0 0.0 0.00888628352177265 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006847675369148999 0.0 0.0 0.0 0.05477359359289294 0.014982137997848574 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011712224528606202 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Progesterone 0.009204773873174418 0.0003433200025161085 0.0 0.0007924296222333302 0.0 0.0 0.009441153443328694 0.005947519671344408 0.0 0.0005356814581771544 0.006215857342936553 0.0 0.009417667003961789 0.009918679539108183 0.00023339501999512072 0.02671768716952186 0.00030790986345821436 0.0 0.0 0.0013743163821902838 0.01723317359032806 0.0 0.031565466787107484 0.012448459343477094 0.0 0.007750527312298496 0.0070234525583043545 0.02059761160321701 0.023913761352649478 0.011281962106545012 1.6426994248357484e-05 0.0 0.03697516657930819 0.033662224880288756 0.0 0.0 0.023540677910418206 0.0 0.036138976947232074 0.02542494090112982 0.0 0.0 0.011503400057545196 0.0 0.00020822196303031898 0.0 0.0 0.0 0.0 0.0014763317286047445 0.0 0.0012583838846539634 0.0 0.003999037208194656 0.013710430439412245 0.0013524730258847118 0.007867754340786993 0.040527384587716785 0.010996257146538806 0.0 0.0 0.06835446607134321 0.0 0.0 0.008591363167784043 0.0 0.0 0.0 0.0 0.0 0.007090284250167511 0.008465564938609326 0.08040814196887734 0.0 0.028294996723359764 0.0 0.0 0.0038398141926578064 0.16023981186600048 0.04805946943116568 0.037035561711554706 0.0 0.0005120942309216829 0.0 0.0 0.03494182656191998 0.0 0.0 0.027888357150312005 0.01258535522221259 0.03740123828771993 0.008517825868349588 0.00913703375472102 0.0 0.0 0.0 0.0 0.0 0.029300775267851735 0.0 0.0 0.0 0.01295087988307018 0.0005955124138932553 0.0 0.0 0.0 0.005304965226057589 0.0 0.0 0.0 0.0 0.0 0.0 0.039134050766579234 0.2714869727438596 0.003527160692631183 0.0 0.0 0.020497841819279862 0.0 0.002511329287084922 0.0 0.3500845873047567 0.0 0.002239902702309837 0.0 0.005491138035803363 0.0 0.0 0.011672805021412769 0.02568290039984708 0.07006608189710377 0.018632962351792192 0.0 0.04153373284622605 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00786791970310509 0.0 0.047481418502903334 0.0 0.0 0.0 0.10974594417370813 0.034291658672408076 0.0 0.023165391809283516 0.0 0.0 0.0 0.0002833417563650782 0.0 0.0 0.0 0.026807362599866824 0.003975994609085822 0.0 0.0 0.0 0.0 0.0 0.06458445415629567 0.013061309028202963 0.0 0.0 -Testosterone 0.00963321193050066 0.00024864315729290006 0.0 0.00023222574210458811 0.0009261428396286391 0.0 0.0 0.00040034384039336243 0.0 6.734322542065858e-05 0.0016889974488375878 0.0 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0.0031342530947578136 0.0 0.15489171142643712 0.0 0.013048242174815912 0.0 0.0 0.0 0.0 0.0 0.0 0.001658310433454475 0.03949452321180806 0.0 0.0 0.0 0.021990926351807643 0.0 0.13014922112429483 0.0 0.18331721895001493 0.0 0.0014411200837741657 0.0 0.0 0.0 0.0 0.010921053413542842 0.00943243671087211 0.06421886680272976 0.025882956568067213 0.0 0.03618383380922253 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006655628265325035 0.0 0.026485058850513155 0.0 0.0 0.0 0.10783284756046711 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12344754627650137 0.0 0.0 0.0 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/scores_test4_out.tsv --- a/test-data/scores_test4_out.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,387 +0,0 @@ - Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone -Perylene_2H12 1.0 0.9166412882770913 0.9597373232066215 0.9131625203006809 0.9188888060177415 0.9135105403701996 0.559511292783136 0.9265113221085375 0.9242944628157075 0.9498757636655144 0.3511680562563606 0.9221415224231364 0.6008907030196448 0.9261393914277156 0.921885470076478 0.8967966822101341 0.9294679410190457 0.9337424206360716 0.9134087286129458 0.927933250811539 0.938469744860909 0.9262451572947892 0.9077733888064904 0.9434976142457332 0.9269827212435056 0.0038981395433715323 0.4479128632820097 0.2872625995516296 0.22719658015986072 0.24963376161761272 0.13182640031235732 0.20164952721673868 0.32262110093035173 0.7464011702040245 0.5166602600000427 0.9034361486913145 0.30870126936542186 0.14348730448337757 0.022012527447371068 0.5209204812600344 0.1497934942938255 0.5737559723721629 0.06371592567957358 0.0 0.0043759629432341 0.008069149284497817 0.011251597850071045 0.009391900642756546 0.008844273999667874 0.43444708301764007 0.3244656839657205 0.12308218361598282 0.0011026264273038809 0.0068480733665679284 0.27925913109689104 0.5931171885581866 0.288133423459747 0.4032913627679612 0.2661299247011747 0.07708698750351145 0.20023568181652324 0.3599258901710048 0.4741137659623163 0.46451621645397667 0.2818231226216113 0.378966319029704 0.3990278870085506 0.28697605542809895 0.28500877326346213 0.2832933201964729 0.26685050741648736 0.19112486889069016 0.002423235175910709 0.019721226966843742 0.030655472499634222 0.027348057943597025 0.0031636530580891544 0.0 0.0 0.06118714439881976 0.0031758127227500535 0.002941936247653361 0.002102252236436942 0.0020051434867278412 0.023990749334194074 0.006891657259492042 0.02849615727088484 0.0327683690861957 0.02360065221755977 0.004162554252129082 0.0022183136609299605 0.0004873401872240839 0.008342060425440877 0.0033164402229548216 0.0035876623490744782 0.02753682099712156 0.0020326651119653176 0.0064540722662414915 0.007486936629404286 0.0256809528802443 0.036695058860562034 0.010022260582200765 0.011644914690565972 0.03825186892252824 0.03298453657003804 0.6124513941000884 0.6229964949395804 0.6362623982293336 0.6512524759188526 0.6996968280250058 0.6561874806406353 0.6013140298000001 0.7013779934898774 0.6867503817282742 0.6661108156341298 0.17791954140548696 0.1586858586171032 0.14069195005702353 0.5405531804919522 0.07245043277341899 0.03851645645447683 0.20593494644299837 0.5606464812939403 0.00430416475627469 0.0021249933816709496 0.002070002054660714 0.0017637722545828182 0.004179575983505431 0.003976087352922778 0.01169538775577439 0.012562306060015339 0.023053610357509333 0.21781989932183662 0.028165633759299286 0.9229504819437464 0.01779332896596812 0.06108738966282499 0.03408613628710802 0.6527431196557858 0.748061596222929 0.31811147478105495 0.6063868648019652 0.10595790569365181 0.2502859797901205 0.5224362793568538 0.04818827017290713 0.028427439372457435 0.027567165755113796 0.06859704589512808 0.07102551936070103 0.46072927580809186 0.042915197491723685 0.013703448270627881 0.0016837981370161478 0.6041168098445956 0.32276804924110536 0.35407437673832676 0.11984010847792885 0.14855655812129884 0.060870106984495576 0.15530066623963937 0.013413885991842475 0.007885596865319082 0.018858312801429557 0.017551692066615297 0.017117625120015592 0.02850319987707089 0.011242796977282574 0.0192186906567145 0.01656605744875697 0.02046422564837537 0.11742417555524787 0.03386269246609872 0.0 0.009739929785531011 0.12320875986221443 0.0042542092241887345 0.0009275807684809085 0.32137834566585616 0.7585125238086129 0.7497071333143496 0.0030573311092864154 0.351363306415736 0.8318008647624917 0.0037000728055398588 0.0400561047794127 0.019724737326125452 0.0 0.5429996756227149 0.6315088528856817 0.7089438584586646 0.6889421574703269 0.3044194735980222 0.6926937615245143 0.5654860416855381 0.6599268498274246 0.6436739976827033 0.6782972864380935 0.4839335602439753 0.38674087789162875 0.7401133996734377 0.42308970841116933 0.6197597286251908 0.69167915840942 0.09475691335014069 0.9295187903647856 0.6241297670078262 0.11839535748929338 0.017696541395117647 0.048354404934914365 0.07030132679286168 0.4897563071173949 0.26005621950823327 0.20267702416530495 0.03788254427204874 0.3637972302905323 0.43129903774641887 0.07935086044462837 0.004405415104014027 0.0402384169181862 0.11781030925184857 0.01686905026209651 0.04563985044416301 0.7513327810198344 0.6662317982425312 0.4384856293521075 0.5978142587594828 0.37382981691673345 0.5043507146861804 0.20118838634978697 0.20949080963770345 0.18511653870192107 0.32892383125740376 0.4115691716383306 0.1132810252619536 0.24268522789397395 0.2046665290334008 0.23835725864008908 0.2786520374605804 0.24962903303934147 0.27241741359360916 0.059502040495399915 0.035356711992262 0.018700869418921844 0.05617277863802359 0.010824581707986466 0.0060737483224225595 0.011135989965595455 0.025589015986564025 0.0015252340320940218 0.17389916051376483 0.1751841681000355 0.001255332106203579 0.7625859622498443 0.03558838645910732 0.04001372431273232 0.015821452261696508 0.5002968754506805 0.010065199887203995 0.17102353811002424 0.02241287971515369 0.21635654904194915 0.0009320934641465887 0.0702312457549233 0.12733829243277753 0.0 0.2964489635078102 0.3516298787422933 0.4013070222157004 0.14016873753006406 0.01364826987227175 0.02068204643618098 0.2640579106730057 0.0033747399234201397 0.03779700733019606 0.3562007840758826 0.01994909782614871 0.0 0.00063763350551355 0.0003464915148149515 0.022659996108228716 0.04317663233738207 0.022760392889673572 0.6881782096321254 0.023280969647381602 0.02380652709244149 0.0004769909509268234 0.34924701135404357 0.0 0.02080741908032 0.02980662133651982 0.11461555188019461 0.09932672557742564 0.028783793469426652 0.06197524409850333 0.27324568286857254 0.17299978142889608 0.061956771933151605 0.03564097091449291 0.07799961883659744 0.022506864057736952 0.005920616360747015 0.3193302862375246 0.0621866436063544 0.30173233255419407 0.021175754338820997 0.13359798749173338 0.020807566914575734 0.05730178967506257 0.045104104589400756 0.05343708983337038 0.0561633281402326 0.0 0.0 0.18817433924441582 0.2992256444934002 0.8224562269496215 0.05893542815215096 0.14263201901652325 0.0036848741571449068 0.051834207059937264 0.13637673483623428 0.049357705155226604 0.37173438146116483 0.19132605639473899 0.01677678489575285 0.004234032123237971 0.00013733027627834985 0.006896226959546212 0.05998924524245105 0.010662064075493144 0.5370866298729147 0.07012573984804386 0.060871014520538794 0.0 0.20788809093993824 0.020976651780898595 0.033971790581134816 0.6278430472477888 0.7889785544471803 0.8424170215686815 0.36956861838406047 0.13105192122145673 0.0 0.0004764501252194636 0.00046938133104400183 0.0 0.026112444916994697 0.015130103952307928 0.0003592563666351264 0.014499867922097735 0.012635668149910467 0.0261189214800269 0.05409258928159272 0.11361653756278936 0.07074736065017342 0.0007852806312240661 0.043490266499886396 0.029635632568266977 0.00830986059460258 0.13995802391957585 0.024356922322313155 0.0016515408775686134 0.005685323229783939 0.00448551716614713 0.010229704342486183 0.00106612133469115 0.03354088539068975 0.0355558715499405 0.028799837172818955 0.01835450287142101 0.016592083848225605 0.06226334382043616 0.8773984832667132 0.05196483512444626 0.05491277492093753 0.04428480617985254 0.029309198349541137 0.22234674914164224 0.19685603511035724 0.07592492658014928 0.0 0.7316862182300122 0.7486162781172123 0.16855366571746844 0.1771147315306595 -Perylene 0.9166412882770913 1.0 0.9444945199479743 0.9724544231670762 0.9764359098458963 0.9597821827748257 0.6394245489454524 0.9829614426394434 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0.14361067547991402 0.058154506315188724 0.03177436972235885 0.027998692989380035 0.02985963582483555 0.0300370850272759 0.035901187321917216 0.033843816593546135 0.03153879271219883 0.03876119074136412 0.0426210184657113 0.035109772263945474 0.0021616174883159265 0.0027225491157989554 0.08498188444114682 0.058936663092051984 0.06547733346758133 0.16634512548913238 0.039107798457090365 0.029387109123428456 0.0444802441891419 0.022917157763808756 0.04483442745877377 0.04035806018582331 0.5692911816013335 0.566176369613054 0.6534115956034965 0.33804044680884027 0.18485653698754992 0.061960447440545525 0.17033963379087314 0.051428687507315635 0.16986411842602514 0.197440715037687 0.37915411235769664 0.2906130066318875 0.2931850141017059 0.26665286141974837 0.2907828880180054 0.47060948714716416 0.22235055049275831 0.33984984523916917 1.0 0.707810764310332 0.4315806509702688 0.08161714719759931 0.11817501963478562 0.06746271576615197 0.311282641888339 0.22610970505419153 0.09775446136092755 0.1637314603541301 0.27732542298295776 0.03385248503377456 0.01935922048349979 0.07566985621190117 0.022460815761680287 0.08507429666579527 0.03738990307790434 0.0033584265459058924 0.047180918077941385 0.009324253311077136 0.002194765150604763 0.03582880151288555 0.004571107557123151 0.0050170098805669035 0.023405336566412662 0.041707681669585356 0.07315168344687763 0.009157980002461829 0.02872679122096413 0.04241437120074812 0.03938155775201397 0.0 0.075525116314872 0.2131468638196727 0.19578243763989986 0.18788290109655373 0.00844347145591835 0.154001844699877 0.17375956906765927 0.0013622300551856985 0.00969402425122855 0.004650542632345433 0.0 0.0476764893662537 0.0340427021510685 0.05919163120987162 0.041224985723003274 0.17298392057181675 0.08111629398801795 0.10853514750513105 0.03514163047891206 0.03398072334141939 0.046766754539917896 0.03824817337436669 0.025290728474459602 0.054200451986506956 0.03127726077976174 0.044020583147883714 0.06304639209838754 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0.04947030364233357 0.04762024457062289 0.3663248931786737 0.0631723878322949 0.2071311909475734 0.06631591299392713 0.07631103043680769 0.014910264733113007 0.06579336699383542 0.03778144640609378 0.0016983409133190254 0.017047460479476625 0.01785938618904672 0.0850854007780768 0.0950070767921617 0.17500359433843327 0.08830562844205907 0.041926141181042265 0.0026235105123063956 0.015291592182395142 0.0550659204645115 0.057207660873571556 0.03688852233701651 0.038834290256285715 0.05287466754896796 0.06323490839402311 0.08054215773701615 0.1886370551210891 0.033956530803992094 0.02810673391022616 0.06554838774744776 0.04800613533673637 0.018771527725423044 0.11018763075350467 0.003990222673674637 0.04107667309773705 0.0 0.07291856550614566 0.1183749801124431 0.03616036623231988 0.005115884335157112 0.05544896907130511 0.08983487209275191 0.01776119070391119 0.15064950987989204 0.15418781635638484 0.2090825956829921 0.3819694213518012 0.04135740789560416 0.046726453755873386 0.048773800100996516 0.016998718093960547 0.030159435668355588 0.014042594720808196 0.006681739403731796 0.02191470321182474 0.030604399577575207 0.010660384787601548 0.013813150269692659 0.034909409622292414 0.0 0.0 0.07869049079340018 0.06486559679055445 0.1855792738185917 0.014547506975992702 0.035142679835451336 0.27721148793919453 0.022634689402045764 0.1524804846254942 0.4699247326049336 0.03718724250748999 0.2579126373060328 0.10645529606004685 0.006857572121732978 0.012564103487427376 0.22117071698545498 0.04770776292547651 0.008950024757575432 0.035190293077794345 0.0757784039725313 0.09490283899909566 0.2877144808220934 0.12584655191140434 0.0780198052931851 0.149051699080394 0.04044709814926361 0.05422937388806373 0.05557217690487644 0.02774971193192261 0.008959042359413109 0.00489285106334128 0.008220167498291069 0.015771481164172232 0.03604425043962788 0.010911338893958395 0.012142298386887494 0.010819258594093188 0.015587622249484337 0.011528679159229196 0.014781091939728758 0.15563482714794402 0.10215706578256822 0.040449079621169816 0.0 0.027925990810783605 0.0026688914116584713 0.040656569642542224 0.11213603892308399 0.13685554655369114 0.06809090747729198 0.00895496920085477 0.06278871635501512 0.05207444066252194 0.001837449226299252 0.02571033348664794 0.056355741003573594 0.0642950727855183 0.0175750457853721 0.052885154073331116 0.07986428660352833 0.06504634420510226 0.008058497887594529 0.021007030528817756 0.017885761288549996 0.056360202774269265 0.07599693864429052 0.10774928511280472 0.05747530240566716 0.0426773143075709 0.11861791562554613 0.1333203130754468 0.37158702090662 0.4406153437706522 -Benzyl cinnamate 0.028427439372457435 0.013346063190343675 0.017129767835460455 0.12290727186022911 0.13009072978906874 0.08985275748987775 0.009444307902358912 0.01557473042820136 0.015384055298390474 0.021292763024076802 0.12192075917393644 0.08196645188665577 0.008356861595098864 0.014200399587411849 0.01345081180433163 0.012821744707706998 0.013934183498302315 0.013680238775672367 0.013250337790972507 0.013587311698072108 0.014094869381331178 0.013471906554662023 0.04857906018644082 0.013867471412700422 0.028574337330100393 0.012152614147509741 0.08688566918083172 0.10671518213641068 0.08549420034983128 0.21224328465584896 0.16637510692567403 0.050680208725983326 0.11096073796962473 0.46476366734164826 0.05929973078459802 0.058478601105662206 0.1734146037163809 0.04708528868683116 0.023127082145451897 0.013392247734085835 0.0075905986370754545 0.017143500304035518 0.02577461758272533 0.0003980736906024433 0.035774847633798706 0.05390376384732075 0.05878043950104751 0.0525491948642404 0.0631896612771517 0.007668329551630089 0.0066155981708277195 0.00841825717544142 0.050461328173389816 0.012857333895201061 0.029535960177515905 0.012118498230604737 0.0075540157492461546 0.007710006377464255 0.008356729495594191 0.039549066910246435 0.008940590853889966 0.00956034511241037 0.009517512264423211 0.009706026420879662 0.00803921935627544 0.008028227011045698 0.007631657059553895 0.009217758863198868 0.00934753823705331 0.00870067314087381 0.005151089863657199 0.008228766589111444 0.1564894305208844 0.15225657933969647 0.11270219215876992 0.11393806658570584 0.051158690871789474 0.04496488056166533 0.02861747048284311 0.04731340796603114 0.07927836468639327 0.06755103170054327 0.06827114713660355 0.06908920861862901 0.05509460945681076 0.019579829367297526 0.05318898771491722 0.05893349228607063 0.1771745713763069 0.06760670156060565 0.041200857921752605 0.027227308959283623 0.19853309701783137 0.08725799162365165 0.10812875552386476 0.12332938471009881 0.16815843861209662 0.07806112506756312 0.211539093721963 0.14135443256883548 0.22421051706900993 0.1852993897867039 0.18828942512862754 0.17312670352277512 0.047725972323851285 0.015496600691130112 0.011351362400638347 0.012733049931187249 0.013336253139106878 0.012389632309408385 0.013100261101056741 0.014616590105634457 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0.050895426397695745 0.24812901125042988 0.07966303385530629 0.05578501411906706 0.06435536880518777 0.25025807975691233 0.026069513382712312 0.060356858956313486 0.05967033082853005 0.07505442981299809 0.014983185237756663 0.025122480170500682 0.04906573440020151 0.01824783150805106 0.016479383875860495 0.01179203352963365 0.011088689662639031 0.010099422160394335 0.010489343353400417 0.00964513062575649 0.011936301947566586 0.007796949260636008 0.01001863696269461 0.01127772355943416 0.05030248778720928 0.14561449787846378 0.04960203403986957 0.010118238471223052 0.13801617563470286 0.061999446626305035 0.03423062825325305 0.0380399110744819 0.3580359165633771 0.09223332799717363 0.12678530028304225 0.03297275684842861 0.14047759481358993 0.04377166124674899 0.01350335806769956 0.012946873279136035 0.015409219845820138 0.022496716120830703 0.06430193062137468 0.03537610223695961 0.08135389233006426 0.02728744094587167 0.050909193308089844 0.006699236324622826 0.10899827739090948 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0.18046097486808305 0.040279879245017566 0.024989611317149045 0.0040761227042965635 0.09617958073496065 0.0037887299171437865 0.0017161836284142783 0.029125760205886145 0.03632637025281252 0.44649632988154225 0.01722730951346374 0.00220276973818187 0.004870395462773462 0.00356530874305589 0.00041420419180512776 0.0006108921046962669 0.002827308459044489 0.007822872211629004 0.019888236937273807 0.0920649477828124 0.004675058001000917 0.007744058818278561 0.01457636022619806 0.006828215779165098 0.05182889728339545 0.03693235480914906 0.3101767305601634 0.017646116048244113 0.20740877617628042 0.01163111027497905 0.04144869676037892 0.017309472121205392 0.047713212792362354 0.020020792827352286 0.027153293052078115 0.0068787199682498485 0.0066458781602277625 0.002596893630083847 0.026110444364058957 0.03784787508481191 0.006281852721858079 0.05210625402034052 0.00544210450356179 0.04380175103879086 0.03379940438288914 0.009721032314683756 0.000633192849592953 0.08916243935624861 0.0121299923139212 0.017732957048369333 0.001415828482984465 0.007581238547710825 0.027830697095917078 0.010156160584395986 0.005285218771085379 0.11413182309973544 0.11755509324458653 0.028554902778765174 0.019646179021527536 0.0021298058758610432 0.07598636030376983 0.05703517277681252 0.06054184777420612 0.4936538176999744 0.14154818425729299 0.07106716746551203 0.03503871918132065 0.010117360729539141 0.04530890811211998 0.00807892190670192 0.010070393684315148 0.015118111247147844 0.09298052671698853 0.045467823984572865 0.5514889168882802 0.04358397113483876 0.00047471356006533345 0.0 0.0012243990035342301 0.031000722977779466 0.014479140162349387 0.0492384664159504 0.03904815741755014 0.03533989028556451 0.002358920695079902 0.023271336007338547 0.01729280164825356 0.024049911983453614 0.036231208261239926 -Tris(4-tert-butylphenyl) phosphate 0.12320875986221443 0.13178628159600791 0.12202563310811913 0.120720980708572 0.122279186546843 0.12819975947348292 0.07615913094694642 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0.01808816379680201 0.010987824016373415 0.07346525122754585 0.0 0.25310974508774575 0.008796100238046823 0.0 0.00048806461374071425 0.03962694492443082 0.5326394362896029 0.11403759865236436 0.6506842608598512 0.024951719890661327 0.006655461866780987 0.03729423608378439 0.041362461729406455 0.029819184744703284 0.05193661806531147 0.03836379931495741 0.009001922684725765 0.006052956006353793 0.003948980278381314 0.010149327497998262 0.8305837309622779 0.1373308698688996 0.42758177874700926 0.09476828385413472 0.07671388931833126 0.01258036920359267 0.032867900892993664 0.012704364221174146 0.015256107217363426 0.08411121477090598 0.10853894784161486 0.24130775309127317 0.05305392337728489 0.5671914437009599 0.013831550458414993 0.004648386474558186 0.002079273327378529 0.0007909598257546833 0.0019105936280545421 0.0021900318257227673 0.002088462289801405 0.0005226411068688131 0.0010258328663917662 0.03257797164738675 0.009080708230701952 0.11387496488835759 0.02051759528094119 0.0 0.047190037778296196 0.003456389675616049 0.00424101496664229 0.0331007662104233 0.0051225123414931845 0.0029644415903203516 0.006655307099454748 0.0 0.008480351958242373 0.0033317069363265383 0.0013357554618221592 0.005992132135131467 0.03447569448170205 0.017429522530987455 0.07098683125786542 0.03969239111610902 0.11970965672265177 0.0023512489439834043 0.0052498083005618704 0.002904996067384674 0.016233929698092182 0.07138487175016033 0.05621043187905796 0.9532342335514792 0.06931314153971983 0.13368386506549937 0.14822850192201933 0.26890091016969797 0.09981685585943985 -Tri-n-butyl-phosphate 0.0042542092241887345 0.0076509753918384 0.0 0.002594638571042942 0.0029218354687374575 0.017509253526166342 0.020493390323928013 0.01804413831405396 0.02027886773499574 0.0025592464673257747 0.00047842348551618147 0.0021610773437139063 0.01732717850561063 0.07469912260536118 0.012860331979885318 0.005906897345511987 0.0008509408833284797 0.005079345339304863 0.007946740875464955 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0.016177548295523064 0.04027852162957433 0.16224234922097308 0.070497752610438 0.02005215863067257 0.0766863564833112 0.07861739083882198 0.07689707348458116 0.03496962641118316 0.03486244257522974 0.07674310685364213 0.018519056184549954 0.0 0.000342587705918804 0.026632435901755486 0.04094733962133024 0.0374426047153747 0.046721792864251536 0.026543184925554075 0.009464786036999821 0.20547785166503893 0.15311609825639327 0.0661232773443774 0.04711128583308551 -Tris(1,3-dichloro-2-propyl)phosphate 0.0009275807684809085 0.016544945580338387 0.0017689319735947821 0.005234670766917617 0.005865358411581325 0.020004647447397567 0.007718607092910169 0.013034044946122208 0.010929446757194417 0.005337357427199722 0.042939317047613695 0.0007637444088426947 0.0 0.010347708768874852 0.01050605344189904 0.0034212691764680054 0.011469118536224758 0.013041046952199759 0.013393225587248408 0.014155231826661827 0.004485872553633124 0.005846286041626134 0.013579326642481229 0.004641507158660006 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0.06796576948013933 0.015682081514559763 0.005539685905267157 0.030012210477045463 0.007237488523383382 0.04296814424063248 0.04275511802549025 0.011941511191581057 0.09518239806638232 0.05958357613391585 0.041522601522940746 0.23360956390443835 0.02620852103287531 0.020143044481201116 0.02023791032346876 0.10443858784868701 0.030320781099531433 0.06492418233173784 0.0 0.0013394014873995951 0.03727512931604384 0.05760268137037675 0.0863976697394352 0.027846488998083552 0.003634796673715097 0.004712333164629423 0.040223302649038915 0.047954989431528684 0.018167658082347472 0.028507143812082587 0.1244257110901428 0.030901455452028673 0.0207859820583748 0.09056516004782053 0.060800599896810165 0.023575001763535913 0.08258927757186921 0.001211227206819812 0.022908679841114152 0.03663336371951969 0.047113587076900505 0.05198520792430141 0.031000776857334347 0.10472254781460205 0.17416558759007827 0.18094706992636658 0.03088890339338421 0.054532871358601666 0.06694300736612416 0.0734846273506637 0.02937228618261225 0.05851557665823144 0.025082089585681 0.02757777511087226 0.04047609906783574 0.0 0.0 0.10406491940642283 0.032422113846586144 0.008047768124204279 0.016067410266612427 0.04563468729483406 0.01464831194393402 0.013386339459008504 0.019345257955607945 0.044646528148214036 0.03582478146918577 -Tri-o-cresyl phosphate 0.32137834566585616 0.31752284823852556 0.32523872476735666 0.37724748780070966 0.38266732792110686 0.3651134515103899 0.21312716570293236 0.32646333803490596 0.3254238631871427 0.33544477802946054 0.20301135447757127 0.34216189593360663 0.2247303367583513 0.3250570571205402 0.3203147787468954 0.30879258039703905 0.3300913995533199 0.3258469961537683 0.3162685603556607 0.3229258329363655 0.373880997159325 0.3689177435730232 0.37151994838617153 0.33712663109144897 0.3399683716738714 0.011400398924661072 0.333697965502599 0.4498516981609289 0.17041891296540884 0.21210438775168391 0.33772617869452687 0.10584867705755034 0.1397952985704915 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0.3345675712541478 0.30469081074282134 0.26958120641879474 0.23090831315361618 -Tri-m-cresyl phosphate 0.7585125238086129 0.7368851994053861 0.7199095941164132 0.7774770642488502 0.7753345148842468 0.8087330430419205 0.8191920734418828 0.7886469632431581 0.7972045085729286 0.7782924117219913 0.2987481507996977 0.7675595341303566 0.8752699812055607 0.7806324280591166 0.7517663596486849 0.7770523967235559 0.7320210962750229 0.7447593316858939 0.7383729519476431 0.7451621535169689 0.755929369248123 0.7547037357877993 0.7359415377547799 0.7441821089917946 0.7186613646860917 0.0044481649734886865 0.5917704955922419 0.34840210545179723 0.21167714730861933 0.23958654778156746 0.19022996861701064 0.17480907481230523 0.26569192934130853 0.8928865047210878 0.4400244092720685 0.7747323958447668 0.33925918694868124 0.14059653260020727 0.023801683960891912 0.415169320528197 0.12246945401509807 0.45940378392789144 0.08657245699900935 0.0 0.026020096280233905 0.021149960581575922 0.02337691448595269 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0.004981000523332135 0.019556167166435514 0.009409406159229592 0.016799234848256413 0.0041731094217255515 0.0006363378038834461 0.026527451361922964 0.14020599240397835 0.12828499507124905 0.09691519743248506 0.0029814162342448724 0.10641628485607704 0.051439491602478134 0.021276337957256267 0.15488696853349998 0.014222030166951366 0.004691063227329647 0.06491277215778209 0.037885591498091266 0.027306131267277472 0.0021903974974410924 0.04090216607615384 0.07578634526123074 0.07922608903465325 0.0754673348635104 0.06554524729958183 0.0618640914519096 0.7740076007083327 0.011014872065863086 0.014997490986096797 0.05050281628852746 0.051601085494375164 0.20738546836039226 0.18508150827485226 0.1142791398976337 0.021444025279724218 0.6395533222495347 0.6190061606799823 0.21596357551469475 0.2079031537400895 -Tri-p-cresyl-phosphate 0.7497071333143496 0.7228702855100064 0.7048108973211712 0.7641524204972068 0.760974365760768 0.7950762107892899 0.8346987215043634 0.7777628958793174 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0.3896278486844293 0.4015248225924249 0.17673158528539362 0.4223797424827163 0.27997804448719527 0.15606873052325937 0.5101623143071117 0.154001844699877 0.21384595491369895 0.2635446074595132 0.08861011503160851 0.09564028060442317 0.5689770997096871 0.21910586604419965 0.12442435552849072 0.049119133049392555 0.2971592887107754 0.31830681224756263 0.166285493714676 0.08776966758641945 0.1338885327105824 0.04191987720490235 0.10971109813820892 0.02691077012481671 0.04073648199903139 0.014124204167629528 0.027361189398502673 0.012998579137485847 0.028250679276756296 0.006484346031853996 0.010734340897411106 0.05524246491245925 0.025395240079720254 0.043921992955136 0.006324936199344373 0.014358897906168218 0.012510289496511864 0.10081343636084579 0.01274953051572847 0.009609909632468397 0.2267773262232231 0.3387623971509134 0.3308835923356615 0.4109078022677774 1.0 0.38835612516060325 0.06815874796186353 0.13573077199684244 0.01756191338306083 0.0 0.19327829965081067 0.24071508223479424 0.32136654803297066 0.26602721111406746 0.25127431986461796 0.25984770437951976 0.24122090008742136 0.2563546115672066 0.252099466238322 0.2637803864122092 0.21290884018318493 0.16614954063069012 0.28169912697933613 0.18142267409872773 0.2386196995257188 0.2595342936528078 0.06115852709367197 0.34273796409654306 0.40463321471145414 0.07082287758567211 0.08800938401134825 0.17665806268665327 0.016773632302284763 0.19731722438020644 0.14984485294013758 0.11012205401377377 0.13642878839033348 0.1849354038061964 0.1679338707363513 0.22700945694501432 0.004980263173927149 0.0893091491086566 0.08827602654155974 0.012283955120005746 0.019302941253669686 0.2793379971519281 0.24775599469805007 0.1616834264814025 0.2217252774607649 0.13977827972742093 0.18829493319858082 0.07799893499343599 0.08153237571863733 0.07200444071863604 0.1246270764790642 0.15367149098296914 0.045504289323158 0.09354190079034332 0.08822187882297179 0.1112048072824573 0.11908682712370941 0.09558740595172298 0.14945120128126255 0.08433837549119419 0.06308294456647409 0.03194995912942692 0.08976923913691243 0.11126590760527709 0.0016323178786609087 0.008184608938732938 0.04931903302556546 0.011794558941029999 0.09535299980534519 0.09591080881250966 0.0369243878634278 0.286163851437284 0.056586562683056715 0.049903966554458785 0.09192230257508482 0.18488921228429378 0.05837327582571871 0.08069512327426111 0.17448082777360924 0.11686899474206781 0.012432342427743498 0.005970005905197974 0.06331094038063186 0.07500018885899279 0.12766029277032467 0.23725673937476435 0.18299829936190737 0.05221069926026847 0.014692682731876247 0.01820379828641321 0.17520843903821756 0.12078839765390295 0.03667574305435657 0.16918548302668798 0.0042970450624326036 0.06627332942828974 0.04907404110134089 0.06870605429716867 0.04900741181271511 0.07942376722085487 0.1727233854909546 0.3182852199171563 0.03163349271291425 0.12288927273479824 0.007673695507879029 0.13070104208806124 0.0021276042138397536 0.1704711761847435 0.01842253685979387 0.050499844114219664 0.040852429541010954 0.05393845264305176 0.16969956929432053 0.08093738401167068 0.21313471088728533 0.17867506491711255 0.07831266271937058 0.301606271962948 0.19547755377317033 0.14405480958332473 0.14975274300881836 0.02579367011947541 0.10153505624967499 0.026444705998853853 0.050571631477473504 0.06846693985772656 0.14815304885545102 0.022846748792079506 0.03237969017664865 0.1304503391345975 0.00024408931641677883 0.003334653805164732 0.2587613366005655 0.24718157422692888 0.3015335755759068 0.049751271340461166 0.07086301715478777 0.058997853540814896 0.02414256237176574 0.09363796976578714 0.2540640096796542 0.13738294507594978 0.12316169603162919 0.13410382366483592 0.028470091667820135 0.009961848536423042 0.07998028956563427 0.02815041692312155 0.017091646695567942 0.23223913615302505 0.0994054724839543 0.11052163359906743 0.08916910264463844 0.10701698671088866 0.032905476132307244 0.13381464712713198 0.23500816499659288 0.33346100631760067 0.34593806013520495 0.15765826074334657 0.07148668635064562 0.02051989402047912 0.00868400727534697 0.03514843902324993 0.03196707793343074 0.006236547691553604 0.014490844903176177 0.01846907643466025 0.0064818871311442 0.0066428145194938155 0.03319451676074713 0.04136526239846269 0.1371524823624965 0.17393587682378894 0.0003487386599250027 0.07052811656811007 0.03910358080457425 0.026881765958816334 0.10107454618346971 0.04896586296859715 0.025353345540043423 0.06986247872766446 0.0509998450938838 0.07105042996520658 0.02772638691342463 0.004571204035677661 0.028937523004369674 0.11611101309907755 0.12422619185174172 0.06347869113657002 0.11338325413705425 0.3201988343792238 0.04665366329641554 0.07619195159626072 0.06365618363200928 0.11667047077047703 0.3827254322694693 0.1675137717497276 0.08666966671324006 0.04311871372827462 0.37641997944016126 0.35572228888679064 0.3041968533270175 0.32487202837399004 -Tris(3,5-xylenyl)phosphate 0.8318008647624917 0.8333652018081861 0.8410849231366214 0.8401896343366667 0.8470427505978021 0.8680666897711536 0.5230907202373748 0.8523318375622589 0.8504560418800136 0.8712184454468739 0.4653206472714559 0.8559821785889056 0.5835625792735473 0.8547744801749138 0.8395234171849161 0.8116929524488509 0.8651741908590582 0.8553486700894033 0.832092201024195 0.8497413963306361 0.8639432014473241 0.8521006961395734 0.8556391836906023 0.8673252806616696 0.8514680272565346 0.008917330767172145 0.5018138985400546 0.3786769896827179 0.389838243052793 0.30245541176358565 0.25268901059413873 0.21399076243171078 0.2988658470553395 0.7045703014095092 0.5035924935892419 0.8492122135512993 0.373931273459114 0.30906804097044127 0.02665708872138982 0.49327535920352594 0.14433401100596463 0.5418856843084983 0.09028507487569573 0.0 0.013163981400947072 0.011648293625516677 0.011735257994125177 0.010172202799102395 0.013393002613844959 0.4092837203520433 0.30855126607136935 0.12723835196876818 0.01666257557158826 0.013373185067630411 0.2801323593288551 0.5609835393346716 0.273267677241703 0.3830524456297695 0.25564729221018884 0.0021577121609188434 0.19217768255786954 0.3398350963783518 0.4492577722326045 0.43918350993018473 0.26640734946192335 0.35947382336367983 0.3788080718119736 0.2755884985870041 0.27256126529101643 0.27222374074413064 0.2555498484297889 0.18579416239836016 0.07460022529993407 0.1455232776260374 0.04776066185909932 0.026216442118230824 0.021162457195808462 0.030469693251839625 0.028983136146372893 0.05332735718536321 0.03691764457880959 0.03522913352562249 0.04352715133059204 0.04266084200724987 0.04968684175281459 0.021544399862744163 0.0451209916112129 0.04840937439272187 0.09366693345657538 0.021598198559782802 0.026560806329031187 0.017942671389673037 0.055853212011611295 0.03408982478163514 0.03757847525451437 0.08899176833620649 0.07634691217399937 0.065102015243724 0.06535104414889781 0.10027970875138159 0.12331152707996289 0.11306502831022382 0.10718631393622116 0.09593321851388327 0.07797992936297478 0.5698088781280262 0.5034769702818003 0.5324541820657405 0.5394350626255036 0.6423934066270435 0.6077097075273684 0.557732093883574 0.6439216037737964 0.6328682004047281 0.6175011711400816 0.1864251472683222 0.1729207717801333 0.17555254299204673 0.4813186825944067 0.07647350028844259 0.03767177829554918 0.2271021107095182 0.46884812653917407 0.025903128863347696 0.033612956310831284 0.01934071192954573 0.019762731913257163 0.06397201489435263 0.06379837671858936 0.07840662447105143 0.09733273961260545 0.04835839119864941 0.29343322508480385 0.14408058244421615 0.8585492917883094 0.04358394748511186 0.18440940887979484 0.07452777481526006 0.7392148974813687 0.7985633489328456 0.37151751062497146 0.6991349082592833 0.20141252123208417 0.337686021603569 0.5959304984127161 0.17375956906765927 0.26783888179114285 0.12672930790880918 0.09302984913856133 0.19549193139247334 0.39142027334004564 0.14742281473966945 0.08465467268697913 0.06970172483925323 0.6256607023379888 0.47283347674323956 0.4776868674968227 0.28074574001436464 0.3116935378860061 0.02312366960897011 0.3002525363122229 0.023499770631075775 0.027820489594053553 0.015572688915502309 0.0172396500522555 0.03183019429162636 0.018659416759542278 0.0105834574363953 0.01914956436621223 0.03369331762564294 0.017274062205702215 0.12278237642090341 0.0054523424099240285 0.01147657475327199 0.008945828396637972 0.29729042525107846 0.002426538732962483 0.03579266492063595 0.4312174198678953 0.7675469037332575 0.7480220802305244 0.0026873938112065648 0.38835612516060325 1.0 0.00924869122820767 0.010025802884455868 0.011285982687901566 0.0 0.5543233627697441 0.5833879348108895 0.6595950852518017 0.6413660290816232 0.28231616046907254 0.6343691325184447 0.5264782106592735 0.6406039043273262 0.6255102571748504 0.7168916044946283 0.5466449240853104 0.48719731027510943 0.750833099267497 0.5207375274566232 0.6621962688189401 0.7113698268685986 0.110603694972304 0.8882653454136975 0.7209532371680956 0.1509906719601078 0.01728449818324758 0.048437922638097146 0.030035526482378505 0.471151980434901 0.3792290599786649 0.21732635721168767 0.03379516335826736 0.3468531632015583 0.4377499074361545 0.10512043732593777 0.010830373773603645 0.00809678018957022 0.24371139811186016 0.007904467972876774 0.051673443663280534 0.7081171889710768 0.629531242437785 0.4102669642759564 0.565892330418537 0.3535828139978901 0.47846111522242074 0.19336400178025487 0.2014929689424533 0.17807164126168742 0.310991686213136 0.39007790719602836 0.1108388570813637 0.232846354460463 0.20277089245159463 0.25248759245302765 0.266114661718539 0.23942281300212456 0.20420297559727932 0.08507272500098773 0.048447040249636544 0.04030626246660953 0.04852871677440028 0.00016463912197478624 0.02454839362041683 0.02910243061229584 0.0702732460850047 0.020314679748912393 0.17521043321867558 0.1760489069231308 0.015214761824016028 0.7304854890301351 0.046544356240900184 0.09377474950839645 0.09832854037679879 0.4618082955932512 0.014500522479186675 0.3294131528582777 0.017676282432088065 0.21091737259532423 0.004970701295123354 0.012903866795220157 0.10770808075026617 0.061889965585123115 0.294911741916846 0.37466478899922323 0.38608314858561965 0.14262709675382734 0.0734272684651587 0.020871898468776167 0.2202133184072855 0.03382880750820078 0.03315388995296665 0.3423480074562293 0.025302264682367268 0.06000765871884382 0.05534712708183501 0.025952423052714054 0.02217449573618024 0.07037895600601016 0.017833571554534768 0.7198753624090093 0.07476243901433097 0.05253284727829802 0.017622239971044472 0.41720222081763075 0.00930279537295401 0.039753978169865124 0.043444351040824225 0.13653430182413911 0.09125306154723949 0.027698136042458157 0.03200118705951373 0.299538478346284 0.20099717746362916 0.0821145991819622 0.05785001659125212 0.0799841223936387 0.025674359352585146 0.037081377791215876 0.3687488513235316 0.06353539318425183 0.3297052685773881 0.02820201756585939 0.1364669086380813 0.09387848157958831 0.03437051428281292 0.011327935969749398 0.08952112163493525 0.00807097608465334 0.0 0.002001933315524932 0.149958647645034 0.39908951498628836 0.7873285528635154 0.17311072977891132 0.3022144420541221 0.0333201896527776 0.024835965292587702 0.3548388962630687 0.108831657271637 0.34040414495006993 0.2385567384698107 0.05748012988092516 0.009821352373253996 0.01734948718656748 0.13470157251996479 0.17665051952318758 0.026804977738502322 0.5392199485774887 0.13479986525937637 0.12800067025994583 0.09383055277571632 0.276441370965812 0.03900220490326972 0.35087886534627516 0.5806911005080615 0.7238453957586785 0.8104734880392563 0.3772887319205239 0.21895754837943857 0.00017522595769812243 0.0008245797690496816 0.004067144682857853 0.004994480676883754 0.015058816971726023 0.017058580647853566 0.016894742893807792 0.0544965581375346 0.0012621365639418102 0.009197416155550366 0.1305060454722607 0.18436854848357198 0.1069995873164007 0.0008428090909672031 0.06135916746058984 0.009363636684841652 0.02108743708625691 0.16868694627014794 0.022813911127276647 0.019099659157517886 0.046615821199149414 0.0015246196409804172 0.02560849573903641 0.0010520529626206019 0.007389296359748989 0.0336016808514982 0.07378789916667942 0.07120718754744476 0.026474298604230614 0.08147945988655092 0.8192466776677402 0.01232368152984815 0.017600145931431315 0.0173289407045815 0.0724997790623921 0.2694269242323149 0.22405282555259812 0.26131678724617957 0.0219508554082391 0.7160599197025077 0.7199626967989273 0.2880138263560018 0.25699522150266857 -Tris(2-butoxyethyl) phosphate 0.0037000728055398588 0.06770744595254767 0.0 0.0050957290613437385 0.004505560847746403 0.029908678330077137 0.1740267503993304 0.022817251998310646 0.025244671427725886 0.013871351771643715 0.007193019549031595 0.0011264052351993314 0.009407994712449417 0.03185455689161673 0.019804900464116308 0.027260997147725004 0.011621190116608386 0.045516493109512876 0.06691105303930973 0.050637703033923634 0.0166393628508241 0.018101604363732215 0.036441708271261516 0.024177589477171833 0.020896539820441498 0.05568809629685588 0.018714960336652587 0.0359618293858598 0.016347160391165724 0.04315555034181324 0.01325033464376722 0.02157014009426856 0.05129969886968026 0.005651069996574067 0.02951503576161295 0.07929415588581534 0.11692088557336715 0.02234155896847458 0.007992470827497919 0.013439732143752374 0.017879663769497896 0.015379668193016536 0.06281873104550915 0.0015361402236047528 0.06217479316099505 0.04769753239410559 0.05523246671668509 0.05547074212709218 0.05052043734944527 0.015385941455193826 0.0009532458614485769 0.017298102284805023 0.062064732253068064 0.04103308497482382 0.03159414710452076 0.018148746701887496 0.020115988174615893 0.01619289075103478 0.010292502053325745 0.014068395497605064 0.015575317942275839 0.01771632387762215 0.01434424176765522 0.015714667798889113 0.021240376756340322 0.01633565086272264 0.017890230113848903 0.01181806470227623 0.012299987326715075 0.012458008358442787 0.009260124776760564 0.014573474336928259 0.03112734122485384 0.03494901276663891 0.2518078019184052 0.050808309891363194 0.011047962841902207 0.004762345429884965 0.02449038321124835 0.15440770335336937 0.06335490521192523 0.056463853332027907 0.04148356830245653 0.051490467679430926 0.1462268568154002 0.13080243038920164 0.5348625891580441 0.5896939145719013 0.04122523095466506 0.05251488692427263 0.06737836608984743 0.056963812711368 0.12878544397374803 0.07070042480031459 0.07872523207107816 0.03622949258871635 0.03491136618734758 0.07798732355985644 0.13197971063058692 0.10790439783619714 0.13633123752052087 0.1576021866518652 0.19816842158183057 0.046010530980730546 0.14729672265504287 0.010241702895477675 0.005270237902167721 0.0009593727798143212 0.0045837764494162676 0.004868406059407755 0.005694733767566964 0.011395545231337005 0.024838769517749493 0.025760452478029123 0.018755344996094502 0.03400638747313372 0.03658210698694213 0.0429804495286652 0.02137952481973828 0.05158806261256662 0.015066716909448746 0.033412523726977804 0.012108226911615274 0.08396414891679659 0.02029146548583592 0.005720869050279291 0.011922598857831514 0.009962758347946927 0.01889615233628512 0.011619998238133382 0.04350115292389157 0.02531812757556686 0.009978743749024967 0.07103877961865492 0.05732372529254314 0.01872063559682779 0.0495214250696198 0.02227865531610114 0.00676011322486252 0.031208588538982403 0.013826488786050594 0.009284127447548399 0.02542604433811796 0.006682104289160231 0.045533731250420664 0.0013622300551856985 0.0009315834259625112 0.0 0.1222162503491648 0.1758366756558599 0.05480837775053475 0.06256091462107469 0.019564513946761005 0.0018557035723502585 0.013391365962847278 0.035816572164287755 0.03117978896690523 0.05751703689233068 0.07338242599410362 0.013830901240242008 0.08660317343412022 0.04840040069934389 0.045174666124021934 0.05977834837870257 0.0643489826255317 0.05740088430623588 0.10752890812716957 0.03763538837462797 0.031140747859043607 0.10133634190588506 0.06343703681176632 0.03647804237829136 0.09597023119708623 0.06447466804466331 0.050216990343859895 0.0035133155207663844 0.43130918809395125 0.26452578075853733 0.010270635584353368 0.015610905220500463 0.01784713600320486 0.008465617010066094 0.06815874796186353 0.00924869122820767 1.0 0.3069606102206956 0.6591344956237154 0.37944919153382356 0.06207321753537923 0.08114357231561288 0.09468056744516701 0.011051615290104826 0.14402993862307903 0.06986167594999801 0.02229833962169144 0.03177523292217197 0.031543143838610566 0.09701345824797586 0.22474745929113626 0.08040134868747993 0.11603707844823304 0.06528169601821494 0.09529333635208893 0.04257358578112688 0.05008697860647492 0.001046401454688125 0.01405459574808809 0.15658895671194778 0.02600183235554374 0.0030157094145613337 0.02198778429575592 0.02994840571662194 0.05633260359728199 0.6220494385262967 0.014862083121814062 0.0499550105648276 0.4300478626101901 0.02009107613244046 0.009127100947945312 0.25189861105637146 0.03252689392897389 0.038122168944066046 0.022987638139192638 0.06014178793769204 0.04682087419257821 0.03479868223802679 0.02397579584037323 0.027744002582715883 0.021172364197114216 0.02806859241868422 0.01736243410566479 0.018239472933602372 0.03033180224601351 0.021968905084438613 0.01694021053239443 0.01548679275324534 0.012691722595913172 0.02227142479584028 0.015494239989135532 0.01592329778095175 0.030215156675129584 0.10392763169771511 0.1129937129180737 0.030753380213408916 0.05658255304751136 0.12236150186377272 0.1377009066380696 0.20113466763694013 0.16970544410673502 0.4326744773557608 0.028641784346980302 0.02894299237184603 0.1669879530173597 0.19220034707680414 0.09702782025067352 0.0055171375981315635 0.05484253945317966 0.004419311951066289 0.2176155956886966 0.04338503430753124 0.007079391427079046 0.0007478103991801956 0.02213361839794538 0.0019605768659883677 0.2690815022514242 0.002016782335419995 0.3816569614134836 0.030440337068928836 0.34657758522422133 0.014916379343889558 0.05545772560569308 0.07047577895582681 0.19640047329254334 0.10944856126641028 0.11914977335803273 0.12779848046454936 0.03353200436766396 0.0030542342945552234 0.008136430667676137 0.0002655396035047855 0.07489687258070242 0.03137001903512124 0.006811656867000216 0.14669419297484249 0.013556110565961095 0.0005832955694188116 0.23444082731929447 0.01918201365750517 0.013968748866363572 0.003911163441629947 0.021867679904298266 0.012922689589184595 0.016681663381920262 0.008723967029466859 0.0013247443752056759 0.008271411768008344 0.0079282598354617 0.06931439360244329 0.16681999269927647 0.01739981288390348 0.003763370428827553 0.023879185159499057 0.16273197832342984 0.6588631451555125 0.06969942205713986 0.010508203385085697 0.010567686412666416 0.14175437742464134 0.02615768399300079 0.044343558468621334 0.06845020230330226 0.01004386233345767 0.017027261641934598 0.0645698479618846 0.025584425449582768 0.08488344276986265 0.10159902325148991 0.09780192019804307 0.14113129649118028 0.02568702722798496 0.07433614958506012 0.014823382071095499 0.08692591158869632 0.05031285819140358 0.007122376638685971 0.02575214291882182 0.10781893579373171 0.022876129107514503 0.0010652822592844447 0.0675738818598681 0.04474547989134585 0.18101335942053032 0.06821996860018482 0.07993646289777227 0.006377600168630006 0.0558370155488088 0.04523563593447621 0.0043747382696094125 0.0052189880819346396 0.002139624274948935 0.07767655308435595 0.023851531539379075 0.04869103260075932 0.01165239967716981 0.03351240658363091 0.004552161879876127 0.023826534194027325 0.2071281702962461 0.2454394322337896 0.12726875754590564 0.009452556865999214 0.007043490144206953 0.02491807372845007 0.0871386039582247 0.1165303014051001 0.06313211438924113 0.002281116479481824 0.017279233135825692 0.038284869377709016 0.08327069067034616 0.06062069312555338 0.42169330954433665 0.024460574876178 0.1161867089725521 0.043163309738265807 0.4897297538592081 0.028689474297238882 0.07079183171737786 0.07979830634989933 0.6373906018977374 0.10658806115711374 0.14393185899963137 0.6056275549029778 0.033443346536552315 0.01621994416876237 0.016710833728262976 0.03179252063844715 0.06266269483413556 0.1578491426045312 0.049517151747247454 0.01786838460721612 0.003287577913722588 0.06351106557108109 0.059431669922650913 0.12789796801351827 0.10086896866641386 -Tris(2-chloroethyl) phosphate 0.0400561047794127 0.06163451970160685 0.05024835983625477 0.00342684375892729 0.0037626074703554294 0.01261107279258007 0.003042532188069282 0.006373519329341381 0.006728600180831738 0.011265344913471451 0.24407204278812528 0.07672753013068984 0.015744819875736265 0.02095711527877717 0.008891163084205402 0.021371802472461617 0.024165268667266 0.04534139001964871 0.06936027550770657 0.05624157393082483 0.039636321728287634 0.04727895669919516 0.07396846474930266 0.012896834179145973 0.007887619131936195 0.261804433315432 0.034575434524392074 0.03318759480743256 0.009659660790035156 0.0429357739931375 0.02582839232679156 0.09214424788579441 0.2947811018240887 0.03832068926694405 0.059135964936580784 0.04831670136587145 0.07385007690648904 0.003902520951427593 0.0038914444585401117 0.011523901892677567 0.05107252287159791 0.042589737674105545 0.0420202400561085 0.04179466493210621 0.06307545005042503 0.025119119896240286 0.027906459910179073 0.029251795799486145 0.027702104231739733 0.04052037959589302 0.02411782812341237 0.05139057439087774 0.10543306947849027 0.03986487692449066 0.02601129655662675 0.028916855195837757 0.02321566224550872 0.006961830295039479 0.0258620787201082 0.022136086402439536 0.053760902513283707 0.04737530143284437 0.026763523593811834 0.031313228604196906 0.034678949627203574 0.0073366962491743515 0.013353806862989648 0.0170201950079674 0.020475388874571666 0.019056226281964066 0.011187832209844715 0.03581630409944856 0.03128226386926983 0.03204007041252122 0.022723772514160172 0.020383633819146353 0.014191993804061505 0.011383773811696396 0.003335122327874168 0.06324855365990407 0.023666291689423913 0.023609324414198385 0.0347768907724489 0.03229227750619774 0.05440864570452536 0.04136838266525212 0.23811161736285064 0.26367494961154453 0.09205875114636897 0.10336865935375678 0.02804183286526476 0.026747013315816897 0.12350203087700297 0.03352729225053194 0.032738842492694716 0.04299242346339272 0.04061289758533538 0.026669941042410644 0.028848292467201796 0.054927629857960084 0.07586632627287898 0.06049255547995429 0.04632700847663133 0.07954826586572705 0.06935939065398741 0.005104264664240026 0.011822963690711997 0.004644075079613825 0.005828249797722214 0.028932449799079444 0.014739409111622989 0.01596723804156597 0.006356021568837911 0.02168077625516745 0.008770729757892707 0.02338534670413038 0.012442819701692111 0.021984171240240304 0.01143023697031676 0.09519300188604665 0.06120794596675631 0.007205016705799346 0.01770129200365164 0.016791377970561582 0.01292433515088067 0.030134375873756225 0.03221986888605567 0.0859745263201084 0.17944224082989527 0.06544261547742901 0.09158904853397487 0.08001894901294901 0.044463780665740436 0.12164407399740361 0.03208070420194988 0.04683641609430291 0.05528950394444679 0.08131530786063411 0.09469737813814141 0.061028138123484406 0.057808401143216545 0.05522704846096277 0.08660898376875296 0.053467159771267043 0.0792818004406663 0.00969402425122855 0.02864077698409042 0.01924732808589091 0.05536405841946769 0.10173166536906225 0.10306045189099136 0.0581771001762246 0.03426601857884503 0.03868249390610906 0.22197257793152705 0.03170950360576122 0.008270515563992038 0.022613676174801436 0.012227010455113029 0.12046977706991176 0.01956132799178209 0.07338015243519813 0.2311880097106611 0.04688404058373259 0.11302304547329077 0.11010213721916311 0.06579734661626277 0.05790745568690096 0.06238244952287135 0.3502047372742108 0.13058663323053454 0.048384258644877484 0.004000658550818289 0.038451770158079566 0.042320287135432184 0.0003547370149873002 0.3524555209146781 0.2514406738315683 0.017228730114284302 0.0020243817879973583 0.001660042005848712 0.378889106703424 0.13573077199684244 0.010025802884455868 0.3069606102206956 1.0 0.44740220376481143 0.33727906453652423 0.05670000858827776 0.2226001042541881 0.21156321744664264 0.07460902363859061 0.37355830203449497 0.07031107393931918 0.13615493135896842 0.004079365381638549 0.003083010204939859 0.013102869796208123 0.03702596618599191 0.01233157144434774 0.023327212985687802 0.019140723425960855 0.014183240532549376 0.05606447270552813 0.175709984430962 0.008991482046128967 0.02980081757436805 0.04786392800180704 0.05319963322808943 0.10810783861006147 0.1355304270926103 0.012245063545907178 0.03946239310834396 0.41518150599003223 0.03775529579327813 0.04892358553983629 0.24059101284661064 0.11839891462720548 0.02114135695263536 0.08113417184498317 0.11335941269067815 0.06015121235156946 0.027120340141024983 0.049059936252546565 0.0669965733827377 0.1129735160496489 0.029527880731907295 0.054728758405971765 0.021795248541144324 0.06404116517917001 0.05471187355249517 0.06604517367112704 0.032320234089082696 0.009256847767384765 0.06465025724102522 0.054603243355289224 0.025542656692502445 0.04354808634479083 0.03580562848395088 0.045741095731403315 0.12266331200643285 0.17395771605726715 0.19460319738171092 0.02459137136449001 0.12026343064864413 0.03304025209477574 0.07398810038475441 0.005776991589293649 0.07637033651511431 0.2428964871610137 0.010361695828076145 0.010408163649646664 0.0980576758601663 0.12029184357659305 0.1304323730199436 0.030711230342781455 0.021497024866544544 0.08603265465188588 0.04490860784891342 0.0015852740367399594 0.0067599501761320515 0.015050214669558798 0.19991452982125552 0.00019249277689931016 0.10942517005779509 0.0022815365134046203 0.21938221404925012 0.10812362431648116 0.18034180734287314 0.021222716069138323 0.03289592582338686 0.03483238646148869 0.007878276259063326 0.06750481684923139 0.08118319232242861 0.03527633575714203 0.0004559868049927102 0.012490002831364668 0.027712230560752827 0.009931454928541077 0.01786006091228409 0.048745256151903726 0.006450376825795384 0.06233314513556829 0.10512091021515821 0.029672860190028707 0.01555636313738341 0.047211839245495234 0.000507354091829117 0.09674624283431252 0.015739499004771586 0.022865552377396802 0.03943869868638824 0.07610089559554813 0.02251875608884391 0.0007543253722809304 0.01072533192587739 0.04990035401995098 0.2272405118898323 0.023346898496486856 0.19367827978167465 0.1063672117103779 0.040644384591748864 0.26126766297522774 0.00016591747472633603 0.007997902931948622 0.04911500282408934 0.0802887989694105 0.057007121815223376 0.25068095722163003 0.08755542536767644 0.02527071035233597 0.0 0.024862129593104045 0.028225288600015053 0.10627567883051729 0.13386510559663914 0.1461263345623364 0.010177492264435865 0.047759667882701654 0.03597814816744072 0.024268349838664684 0.0740767836104681 0.3531628834730513 0.1313720388303877 0.059876786076356825 0.05324125673063274 0.0048246088092340125 0.03908709562556214 0.07391291639801956 0.04824749564718816 0.053380046333644536 0.004100671119983308 0.006821088257733765 0.02804793779008708 0.0019300761208604002 0.04293997565970056 0.009117335079903545 0.0022034647570113326 0.14830690317621764 0.11494739255071305 0.05150111822447618 0.15011231833210043 0.011209195546878246 0.0013776754381647678 0.008618596447368345 0.005923746431814512 0.12858610184150124 0.09338716639535816 0.06851499584479394 0.05478271557703983 0.001057052323081698 0.07769136616682501 0.12782297839240098 0.07299672117699177 0.14368230197556778 0.001824543511497333 0.04637620764527237 0.015162091436261375 0.042313699079475506 0.04523711141374574 0.13399174739410183 0.0804451909198882 0.09383312334385636 0.011637810556546084 0.20210205716760768 0.027526940989545678 0.03979023628055624 0.055192967702340764 0.23296929681516496 0.17430033432183983 0.10905815868095176 0.20954156200261095 0.03653327083801682 0.00019903670507518857 0.0003303913369767699 0.1402769383445247 0.044184782555827945 0.08589736901365831 0.07935715099375851 0.023583274892496602 0.0012018464171900942 0.033822499034795304 0.03876327191935963 0.05461099582374789 0.19470204063894617 -Tris(1-chloro-2-propyl) phosphate 0.019724737326125452 0.06463889847648094 0.007326299023891028 0.014934644665049042 0.016341655038711326 0.02309791630873143 0.010583677288696006 0.06083457939990889 0.06603762930745623 0.01509270978248674 0.0408495947172135 0.020202228383878515 0.026669370042601576 0.015990216196554757 0.019277481374418124 0.013616839293304882 0.008499065027314396 0.04105832669752389 0.0616543342097313 0.04296963421413544 0.035071632606835074 0.0428179673171827 0.043843868547859335 0.04411502396046302 0.041922435004580254 0.02875433680257806 0.007824460582282998 0.03523730271429556 0.04969012998906376 0.14030570372881654 0.01204215560718091 0.014415063560733715 0.06858465950449348 0.009426146749968205 0.03760203643251881 0.009514243953451901 0.057518600836095744 0.025529110219967076 0.0015296306529090607 0.005921704894719011 0.006220692404034713 0.031372578935166796 0.004489285666625115 0.014387256764930237 0.07534744517266735 0.054319787368867625 0.06671917047107595 0.06376274247097162 0.06221733951277929 0.013871844343963333 0.0031060109945543852 0.02972682658124069 0.07509259936204281 0.047840834127074225 0.023034677451728106 0.03306954183848963 0.019454640728903985 0.017206383621900093 0.007953504933071228 0.046549562103332776 0.006273183703208328 0.03319768315045991 0.04188514987003917 0.029875190563307664 0.020406404105698783 0.016953755722605907 0.018069628784834285 0.011703491397090593 0.011821682179959282 0.011192689952415956 0.008054547695263356 0.004971381442903488 0.04636192265828591 0.13714596302337756 0.0640339822256617 0.021490770862580923 0.012163891237609104 0.008706397947049081 0.01712836232196295 0.5586827602146578 0.02080047221506711 0.022882566922920868 0.2750403346654898 0.03103037055011327 0.08981088365408552 0.10445895327700053 0.6680331058886644 0.7339502093500028 0.037731182210208505 0.11017652668979888 0.002411800171798913 0.02461964480277686 0.04782149639787128 0.04547100148199824 0.046859630117343384 0.13618305942698328 0.08536540988976343 0.030080142575936022 0.029047028588462018 0.012177828605753725 0.04071431607145122 0.0882409560717633 0.07781292960985006 0.019871303782288675 0.02914260125874042 0.012634395088983641 0.011374310493605938 0.010407437872540268 0.010089765704014335 0.017476941516237573 0.009410185989305025 0.01322531305081475 0.0133285856532689 0.03249872473042422 0.016249198902439446 0.04429313907076471 0.013395883742422192 0.09666490121290951 0.019742231780881775 0.03213663192116207 0.033624936548467536 0.004593079754250438 0.029838409238714017 0.02302363223930066 0.01187294005518207 0.014719950692689894 0.02196711002195881 0.008430546475148784 0.021688382603241595 0.015010658183645048 0.04476070325879357 0.004884624262931585 0.00288891813388735 0.017364313433189886 0.08427994104819903 0.16453904579970213 0.051003157183535604 0.015010273106157969 0.0701702184660357 0.057027788754142675 0.015733348577019256 0.0653055743805508 0.0045710476695893665 0.0119350197445918 0.09993500949840003 0.004650542632345433 0.016814414048972125 0.01054715808538239 0.015974919863622865 0.18028196322308299 0.013810475946052623 0.009640613260853866 0.011999860315159613 0.06487987196713622 0.006698173240941871 0.047487630375459354 0.023689617031887628 0.023232948978762713 0.016017699338095243 0.010868319970422853 0.022618679286822423 0.04406638148997454 0.03994976598349422 0.06873809914004893 0.054497072615662355 0.0555975709583932 0.12568602570740608 0.07621116263673738 0.08909033354548866 0.1766831322163291 0.13313651427024556 0.03369135313676455 0.003647334377226297 0.03804647761947191 0.04078175864414057 0.022720719153860005 0.6161504765032292 0.42394475831392364 0.028363759888665605 0.0088922652235258 0.009039305792530733 0.026576075805763398 0.01756191338306083 0.011285982687901566 0.6591344956237154 0.44740220376481143 1.0 0.5747053861322469 0.017410835271474273 0.0757552994656992 0.09388776440031488 0.02617126326350653 0.041634319494788206 0.03440436857568346 0.013365428819950556 0.011459968958795013 0.011149336783391712 0.021728072815170807 0.016481158676464894 0.016706061334758607 0.019957379657050127 0.018001850958407246 0.019688530555687863 0.05916205471631443 0.3010314935249925 0.014055328616900616 0.11466259468203514 0.05414455769030902 0.10868372054992653 0.026711924293183482 0.06476256887882456 0.019184901821843223 0.05347103976391565 0.6465039247242365 0.14584380878047457 0.09049652486716599 0.4187350730201952 0.06255207425257009 0.01301601879935734 0.12935751990039657 0.03404881384758596 0.04340579874138801 0.0032444945169562704 0.027554087937529167 0.04274460100432417 0.060927683580840664 0.04121854183184826 0.03902069475819683 0.03346328279312154 0.0076317477856545505 0.005303115593656518 0.004630168743976303 0.021343121034095195 0.018292801789624148 0.014809102289902412 0.01074317655058007 0.018247749273166435 0.021438873990361155 0.01757461389949717 0.011356264338151375 0.13008457342352975 0.0330625681283809 0.017614139657509555 0.3374849782509627 0.08447508796349952 0.0001562160537062123 0.0013792423197455622 0.015633090676113407 0.040071046791698275 0.4383271127819895 0.018220264747930794 0.017593577083901534 0.14147929743579266 0.20552913847259477 0.005171594651231146 0.03192903581030404 0.024510777747560455 0.004331741050534594 0.020612371723996922 0.015009567546593142 0.009780717935369793 0.007886761299931393 0.007780617237368543 0.003697695121217852 0.24141905674229217 0.012568859239615055 0.2526035121990794 0.12678442398179798 0.33753123841845295 0.009533686103464134 0.0014388492434229145 0.019222047547006214 0.04942132927429874 0.12353882316833362 0.11511936926711962 0.0908982868659221 0.021156074143165088 0.016540423553994675 0.051714574017788326 0.022946492110221532 0.017713428796717678 0.11272504238543665 0.009398488310621884 0.039151069958474304 0.013785468691265358 0.03333472240061945 0.19249620727123054 0.018316537967896628 0.0002764400528308721 0.09394394082702757 0.009942780784972075 0.012756640830768618 0.030124667367240177 0.0034908751954412292 0.13057781512914515 0.009795596626793487 0.001191834671760976 0.11960681912195108 0.19127138607506344 0.0256072957740414 0.11752374349610954 0.05955292409016469 0.03077309960271661 0.6401409956601742 0.006587590213015989 0.019670387024176315 0.03026532017902783 0.09350186774698256 0.024468084762312263 0.027527033233770166 0.006434861421645015 0.026335422033646364 0.0 7.588421279039165e-05 0.10063342507174633 0.035203955675415864 0.02979646604512728 0.0194130130878458 0.03249769343231125 0.09113006646337979 0.05139866686004123 0.043422860695725464 0.06475911585772991 0.19946930634482765 0.026612074150934133 0.0024175906407037998 0.03762832036354526 0.02499900502927787 0.03698216780533375 0.036795614357695884 0.07767439432440491 0.03452759396313918 0.02066217180810683 0.02017207478112566 0.021292676285218207 0.016372104499696522 0.0638344549796884 0.13023898594810948 0.14952087005825188 0.00636917038746091 0.033183012196141885 0.03148178633120882 0.020520565629084553 0.0022184881161789855 0.00300094320344152 0.07745352156652913 0.07518187618174842 0.18963606391426852 0.17958612134187216 0.33417508263413265 0.02228926292001257 0.0093673948421885 0.05499086682833904 0.19752987675584419 0.032953972985924965 0.05904130206224752 0.0009007259616498356 0.020437614950324458 0.008836452093281866 0.0816062129626582 0.10076774913706649 0.40525468953588334 0.0680789999104431 0.08339639350351244 0.051318675925946376 0.41420957414196213 0.0362780321102098 0.05270812725761099 0.05537838112697067 0.629551049569713 0.07014988772282517 0.09532113394580892 0.5627109385098048 0.01378440872249487 0.0026213250952756032 0.006338784563533622 0.17371582876728986 0.06716387174012885 0.04446234896921834 0.08025526424368547 0.017736830715764172 0.0010168162459087996 0.04515399524274541 0.037131190223142936 0.10542015024447599 0.11098877289750769 -Tris(2-ethylhexyl) phosphate 0.0 0.0027419614936406845 0.0 0.0 0.0 0.013558993841445011 0.0 0.014522906035644993 0.01611255115954715 0.0009901841438000765 0.0 0.0 0.0 0.019185784600416547 0.013616863630937805 0.005865752414241582 0.003142948331356848 0.003132961894339719 0.00367677645862064 0.004297925331295244 0.0 0.0 0.00039315250656929234 0.0012363737362117233 0.0 0.0005844508693861752 0.0015474751693857912 0.0 0.0 0.05137886067269382 0.0 0.0007030169458619739 0.04060061446161693 0.0 0.022439049121854623 0.0 0.00019750129261901297 0.013057778315702286 0.0 0.0 0.0 0.016481772405814072 0.0 0.0 0.024578643019579998 0.015828853872494025 0.019242041935615357 0.016953199187487274 0.015626908301383382 0.0 0.0010698564140619584 0.02304103101561785 0.010360509786321413 0.017602241630482053 0.01877477883477767 0.021141702794883588 0.015212099081170188 0.012431979677723675 0.0 0.007426904449386752 0.0 0.023630095024300846 0.01740389559535248 0.02160255123463955 0.014842072066360179 0.011005968521556041 0.01459574131791271 0.006176467356286833 0.0069063474907782585 0.00585853042339648 0.0 0.0 0.0008295915355589299 0.001019296573981597 0.016073682556301604 0.0005029203328325145 0.0005158780013638975 0.00029363929783211254 0.0 0.018405697228553872 0.0011538116010865061 0.000707496891909106 0.06096832109636573 0.05086100623063488 0.020541604156019688 0.02062917026577424 0.01015256357838848 0.00949851133917052 0.0008198747899255696 0.13569811881455515 0.015262501749749779 0.0 0.02566186941894711 0.0010788810952372144 0.001360130594457884 0.0011365173385835107 0.005180471954298761 0.001674614028872078 0.0 0.0005350910447848681 0.00031821233278598915 0.0 0.007229490858498612 0.0022378691234560644 0.00042191966660251444 0.007786952965167686 0.00026140175895851146 0.0 0.0 0.0 0.0 0.0 0.0 0.023117898825706817 0.008111249380395466 0.0008536901014292126 0.00138908120774916 0.045279297698313535 0.017194741491242962 0.018141295019368793 0.0003048439924265463 0.0013013597347541496 0.0009308788266941746 0.004430541501757015 0.004343702630193451 0.00034936571881113765 0.007160695128543403 0.0008566737511680487 0.0015129772926642158 0.00016132328646471783 0.01933462421362644 0.0013350925439863728 0.0 0.0012089090150165004 0.04028111552469732 0.0006178527526984634 0.0 0.00924602865085717 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007483066478777008 0.004496289511675518 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021038506215336275 0.04606798310226066 0.04642677400258486 0.013816695912840855 0.021480120126578038 0.06934704402810161 0.029882698480239663 0.03272475914813063 0.05243757471509343 0.0480191018714932 0.02134707925397679 0.0 0.01473356512456924 0.019521890508849386 0.0 0.991258783004381 0.6443315649634365 0.0 0.0 0.0 0.00030537822119778435 0.0 0.0 0.37944919153382356 0.33727906453652423 0.5747053861322469 1.0 0.0 0.019879238518728748 0.02428421565870856 0.00040687495966249747 0.02161232976623909 0.001875890176052627 0.0003047363872977331 0.0006600463910286853 0.000611020308858491 0.00041856124721258636 0.01019110292353748 0.0 0.003253721225985376 0.0005501448731380311 0.001025960918295685 0.0036882491762041747 0.016180359995856947 0.0 0.0 0.0004902704747707032 0.0 0.0 0.029386210689523417 0.0007354463062575484 0.0018485961425751703 0.3981478269129259 0.00033786735766194953 0.03148532775189619 0.000160991400291835 0.0 0.0 0.02425496248603892 0.0012555186183971538 0.0003667750125211657 0.0 0.016342714852537143 0.030527605588209356 0.039609124542078426 0.02782362765807879 0.03483500264631278 0.027577225359552787 0.009854206560696167 0.0001669247493596776 0.00041931538714907047 0.019002619759182156 0.015208745884931894 0.0004437599954832067 0.0054659562198613 0.0004430725943509092 0.008540840950720508 0.00046634971758937926 0.009146944132479275 0.0029753912795190585 0.0 0.0 0.01283980516951531 0.07722542739912755 0.0005356013481700338 0.0011363652126335998 0.004842365396283432 0.022904467709189736 0.0 0.00020853219682334632 0.00022478968947985126 0.003740954421331348 0.0005685467189749049 0.0 0.0 0.0013424105178669267 0.0005859969841675335 0.0 0.002562447692048392 0.016396042783848586 0.0 0.0008499898673200021 0.0 0.03464802602973488 0.0 0.06161182883531179 0.00038480627294020425 0.38891889574989574 0.0 0.0060977429329087994 0.0 0.0005333634771803419 0.0 0.20077613079783607 0.0 0.0014829196667284937 0.0 0.0007410306154460374 0.0 0.0011623015686624372 0.00183494776076575 0.01564799386612791 0.022572029909828848 0.0 0.0 0.0011188846609910227 0.01194955716620009 0.00035106402624174136 0.0007056608012831089 0.0 0.0025907777337956872 0.0 0.000284352812794157 0.0 0.0 0.0 0.007046623907607425 0.00918063819835119 0.0 0.0007049228352201115 0.0 0.017153326762541332 0.0 0.0 0.0 0.02353199597112553 0.12393395860133781 0.0007157900027086624 0.010724955944346031 0.004012365245821837 0.0 0.1942537680337154 0.010839193203195707 0.0 0.0 0.036994538477510414 0.003584530723827409 0.0003867872745095628 0.01611961632052903 0.00033830418084597957 0.0010074776281150893 9.081174752340629e-05 0.0 0.0005326982553741693 0.0023933274684494106 0.0 0.0012368584540243485 0.0 0.016460303689894117 0.0015657461846099979 0.01264358222583581 0.0 0.0 0.010593735625199024 0.0 0.015537918611835582 0.0 0.0 0.00017864968182027075 0.02018773696518576 0.00998789538287504 0.011524186373321355 0.0021100614971593665 0.004359284540285013 0.008898672316433017 0.0024944235890133125 0.015962580323473384 0.015773110392184098 0.013096581954076113 0.010631066766802462 0.0009605378778107583 0.03385417415914068 0.0004860205007626368 0.0029868215045790337 0.0043952435561319825 0.0 0.0 0.0037093499653217616 0.022264476725880295 0.003873771882614746 0.02025905805967645 0.013784815619069007 0.04574166723083681 0.011151980258924159 0.027460022861791188 0.016697848146273737 0.10380372156170438 0.10668853643856241 0.02738592106798512 0.008851464117287305 0.008005375738669447 0.027590295515088924 0.0 0.0 0.0 0.059005177715319365 0.041216955835270234 0.0 0.0 0.0 0.0 0.0 0.0010472921780459992 0.005914050394378141 0.006075991834095414 -Triphenyl phosphate 0.5429996756227149 0.5378505807125741 0.5024022323050045 0.5914751011338202 0.5810139587921913 0.6137213323181775 0.8753032403377632 0.5974036669657447 0.6115745180305312 0.6082350852145737 0.1964525396232999 0.5799004765680277 0.9124031079709773 0.5825142966723704 0.5609220456089654 0.6167930336875618 0.509452253261606 0.5351140559015886 0.5428757410420944 0.5417991705105885 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0.012635668149910467 0.0012954140694281724 0.0 0.0007483360924414438 0.000889242972278638 0.0010689824554552915 0.001496994598074861 0.07740571625082185 0.07711588303272272 0.006654953614043858 0.01928626007552519 0.017935906718501555 0.0004425667812244554 0.0003635509039148726 0.003726247032053794 0.004238617099338736 0.00035804890390536985 0.0009371179071527771 0.0011125574061936268 0.000961081216484237 0.01748347816435425 0.013166433939958887 0.03496140088779055 0.003820530039961014 0.04070078976471006 0.03634137371915107 0.01130134351148563 0.0059205377718477585 0.003778497465979862 0.014459311357731678 0.0038066967419591526 0.002840666414287607 0.017524154986650983 0.0008374882902915519 0.015185341071963893 0.0019856507389292384 0.013318172225279371 0.0013322384552465765 0.0014901040782057365 0.002796187198064484 0.0025442690991826027 0.0017620233824758142 0.004488108347730188 7.809830095761568e-05 0.005730110435002269 0.005088754655302422 0.005969761247179741 0.004889323027938728 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0000000000000002 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/scores_test6_out.tsv --- a/test-data/scores_test6_out.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,387 +0,0 @@ - Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone -Perylene_2H12 0.9999999999999998 0.9166412882770917 0.9597373232066216 0.9131625203006809 0.9188888060177416 0.9135105403701997 0.5595112927831363 0.9265113221085378 0.9242944628157075 0.9498757636655141 0.3511680562563606 0.9221415224231365 0.6008907030196449 0.9261393914277158 0.9218854700764783 0.896796682210134 0.929467941019046 0.9337424206360718 0.9134087286129455 0.927933250811539 0.938469744860909 0.9262451572947892 0.9077733888064907 0.9434976142457336 0.9269827212435057 0.003898139543371532 0.4479128632820098 0.28726259955162964 0.22719658015986072 0.2496337616176128 0.13182640031235732 0.2016495272167387 0.32262110093035173 0.7464011702040244 0.5166602600000426 0.9034361486913145 0.308701269365422 0.1434873044833776 0.022012527447371064 0.5209204812600344 0.14979349429382552 0.5737559723721631 0.06371592567957357 0.0 0.0043759629432341 0.008069149284497815 0.011251597850071049 0.009391900642756548 0.008844273999667876 0.43444708301764 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0.24354836241816993 0.1832543965843572 -Benzanthracene/Benzophenanthrene 0.896796682210134 0.9826910064198067 0.9179333691214392 0.9684898231902787 0.9680739882443117 0.9491109964280552 0.7365241895633432 0.9805246858111075 0.9808308944032272 0.9628311284289849 0.3406562196043502 0.9505335322737268 0.6828238171495475 0.9712850422787953 0.9888699799671481 0.9999999999999993 0.9530050368943089 0.973272342792583 0.9870317879757085 0.97973922427113 0.9567669634695339 0.9639404272082226 0.9241237312192241 0.9489821583873389 0.9302498214504171 0.028965722079803417 0.47756052786587355 0.2745152745311145 0.21919239923860118 0.22614427781000312 0.12887562798439037 0.1882089082505989 0.32946982589698937 0.8355125173331945 0.5016195580594762 0.8957426665624549 0.30060421338817983 0.13391426828013614 0.01671552347902008 0.4965603352192956 0.14293605431893242 0.5504083995196725 0.08761540237006339 0.00031719863151246323 0.00530708978407702 0.0030905642654263815 0.004154860222056157 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0.045308908112119975 0.00807892190670192 0.010070393684315152 0.015118111247147846 0.09298052671698852 0.045467823984572865 0.5514889168882798 0.04358397113483878 0.00047471356006533355 0.0 0.00122439900353423 0.03100072297777945 0.014479140162349387 0.049238466415950394 0.039048157417550154 0.035339890285564515 0.0023589206950799025 0.023271336007338547 0.01729280164825356 0.024049911983453614 0.03623120826123992 -Tris(4-tert-butylphenyl) phosphate 0.12320875986221447 0.13178628159600794 0.12202563310811912 0.12072098070857203 0.12227918654684297 0.12819975947348294 0.07615913094694642 0.12370122294021546 0.12151114422623581 0.19062602315374705 0.7839717416295156 0.14117598416042706 0.08143639452148903 0.12354335073666486 0.12073624799742526 0.11743855894818807 0.1267820840280106 0.1309856083057013 0.13026285896609754 0.12985713698335136 0.12421680774428358 0.12224547633623423 0.1227355764221525 0.125599176585372 0.1459855995963585 0.0020437859242335137 0.08473496715463409 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0.010763629424689133 0.012453603790375843 0.01750652540548197 0.0598613225421118 0.027021713491970287 0.024852002413185633 0.0198658303043386 0.019818188329538747 0.024541086656198533 0.018105553972516734 0.018336021446576038 0.01741471341300742 0.040107634400196775 0.002493028071100524 0.029331792725136627 0.008294357832534679 0.01871904760308777 0.03198110712881329 0.033942607879751695 0.017181819340591657 0.019163026096477444 0.02913175484426126 0.034808404024268935 0.03012151811091345 0.04899075638825305 0.01967329541168905 0.020405778746285966 0.020627537742659203 0.016299075665337795 0.07914489963446421 0.06989531089227174 0.07380947155807534 0.07551281851636316 0.09086785580180347 0.0851307484265009 0.07772854611731077 0.09197425810279128 0.09001671799265651 0.08701439740660276 0.022111539592466086 0.022087570442898434 0.17366520043080474 0.07201181549774337 0.01452433872807726 0.005334095054914989 0.02837483771577445 0.06633972839804095 0.07075640547094827 0.000887052455495064 0.003975864194783081 0.004363833194314349 0.015615660811100291 0.016156632799664585 0.015687117584197278 0.0451387927529644 0.058136481314571616 0.025898165654816813 0.3827900789763913 0.12473647552470572 0.049763409160594484 0.6849907257065115 0.08533411395335369 0.36999448449650557 0.30996718716878174 0.08637965545827864 0.3778640419800296 0.058180094942590715 0.049686892000432234 0.19651679938711233 0.039381557752013976 0.04068708065742039 0.04871988074205078 0.06631696247759056 0.49416472529925515 0.057261384751167904 0.16995003930126426 0.1616566717492045 0.3033081894835285 0.09434467870130182 0.6722473223612992 0.8609536983591329 0.9345032886096485 0.9133073133348677 0.007623671155367866 0.8554804422802723 0.012581721190777367 0.024874133768021476 0.004753906224713623 0.007057780684918815 0.0029959397065824215 0.005700132304048366 0.002269896735140326 0.0036103594871234697 0.0159363541085023 0.009740817679366293 0.013929953249110984 0.004547303209548768 0.0010693389361607006 0.0007046847876590036 0.9999999999999998 0.0027827761408712954 0.06457650894314179 0.11349155724820782 0.19651803548590105 0.17956072639858012 0.00486303904543533 0.10081343636084578 0.2972904252510785 0.003513315520766385 0.0003547370149873002 0.02272071915386 0.0 0.07892744020088312 0.08190921473645767 0.10061715250676172 0.10068046634785036 0.0806146952751093 0.09285071569154657 0.07633336265745073 0.09472051709666764 0.09318556106390805 0.7210801726928724 0.7304507045936748 0.9021581247688747 0.6171526233961006 0.8890056521869957 0.7688924669364328 0.5747102477033306 0.01168520754513936 0.17721168179728186 0.5824716206130368 0.06295680187573273 0.0324309827020661 0.011505578293571014 0.008510420463631301 0.08187312809205535 0.8140170334951702 0.13439055394025154 0.01482926916610814 0.05132260730419223 0.06964083274286191 0.014472958973145461 0.0011749066309640456 0.0068597854537374115 0.7877683060022717 0.05298053821521142 0.008900738375509093 0.10498640092246901 0.09662384138021804 0.05739866045839654 0.07915558007856673 0.0490475446276907 0.06618132658895909 0.02643412717113515 0.027757623337539762 0.024480992607685083 0.04298595862242859 0.05369995151916248 0.015742243014957625 0.03254792530904944 0.08497096433020822 0.1883307310420811 0.0636853911051715 0.033120746293968766 0.07250242531339413 0.021290047312558583 0.015946907380595576 0.010834624079403169 0.016869957419057346 0.024835140924966786 0.0 0.0016549384981795585 0.04622838654777895 0.0011787063751983395 0.03598933165258646 0.03611959584420359 0.0014689573163314492 0.10621197327341782 0.033831601967864486 0.03663472663968904 0.0357350135872487 0.07405596176284532 0.018182220943214266 0.9358151298693915 0.021740552793799293 0.04255594650317049 0.03406698865510647 0.0006994412543613799 0.01370104983992524 0.021312645343142374 0.04834205477647769 0.076818808011995 0.06746654169291069 0.024440837886065835 0.00255037689190907 0.007458137117079931 0.05204510622154119 0.01838865222554637 0.03596020753005179 0.07221786711893695 0.0014798056736830677 0.019785092843263356 0.013061587158978533 0.03823592246180957 0.0139365462082421 0.017375359041494464 0.021639644174010642 0.5861507458703493 0.2338945629480016 0.01444950726200426 0.0018945702793934241 0.06473700797896245 0.0011052170166331388 0.010032810985706877 0.005814420737885034 0.019963602051806886 0.012745861178665968 0.0070735408983612245 0.020949607491474048 0.053038998194271714 0.03901679623417976 0.011976301692553822 0.01745283903147155 0.026358509562372564 0.019415723996211998 0.008015697836995368 0.550763556084264 0.01162139553208766 0.047808463314664304 0.005081063720406783 0.01808816379680201 0.010987824016373415 0.07346525122754587 0.0 0.2531097450877458 0.008796100238046821 0.0 0.0004880646137407142 0.039626944924430814 0.5326394362896031 0.11403759865236437 0.6506842608598513 0.024951719890661334 0.006655461866780986 0.03729423608378439 0.041362461729406455 0.02981918474470329 0.051936618065311455 0.03836379931495743 0.009001922684725766 0.0060529560063537925 0.003948980278381314 0.01014932749799826 0.8305837309622781 0.1373308698688996 0.42758177874700926 0.09476828385413473 0.07671388931833129 0.012580369203592668 0.03286790089299367 0.012704364221174146 0.015256107217363426 0.08411121477090601 0.1085389478416149 0.24130775309127317 0.053053923377284894 0.56719144370096 0.013831550458414995 0.004648386474558186 0.00207927332737853 0.0007909598257546832 0.0019105936280545423 0.0021900318257227678 0.0020884622898014044 0.0005226411068688131 0.001025832866391766 0.03257797164738675 0.00908070823070195 0.11387496488835763 0.020517595280941194 0.0 0.047190037778296196 0.0034563896756160486 0.004241014966642291 0.03310076621042331 0.0051225123414931845 0.002964441590320352 0.0066553070994547475 0.0 0.008480351958242373 0.0033317069363265387 0.0013357554618221594 0.005992132135131468 0.03447569448170204 0.017429522530987458 0.07098683125786541 0.039692391116109026 0.11970965672265182 0.0023512489439834043 0.0052498083005618704 0.0029049960673846738 0.01623392969809219 0.07138487175016035 0.05621043187905795 0.9532342335514794 0.06931314153971985 0.1336838650654994 0.14822850192201936 0.26890091016969797 0.09981685585943983 -Tri-n-butyl-phosphate 0.0042542092241887345 0.007650975391838401 0.0 0.002594638571042942 0.002921835468737457 0.017509253526166342 0.020493390323928017 0.01804413831405396 0.02027886773499574 0.002559246467325775 0.0004784234855161815 0.0021610773437139067 0.017327178505610625 0.0746991226053612 0.012860331979885318 0.005906897345511986 0.0008509408833284796 0.0050793453393048645 0.007946740875464955 0.006057648737215965 0.005300645612516118 0.007289405283018107 0.007160214576854349 0.004090478093130514 0.0006665535198874972 0.0009291720818001152 0.015832899875005867 0.034859317351698324 0.019268275250310832 0.05348280868992527 0.004881960910809181 0.0007360066798780358 0.04277641432987688 0.012548504131981272 0.02742772892416188 0.014582880379474021 0.22684638951863687 0.01084988966729006 0.0011353660789301244 0.00015778800335399125 0.0010006668598523515 0.017387387270957472 0.0061769969236221585 0.0 0.028417006231737114 0.01720532004106488 0.020401980792116893 0.018102545551601595 0.017019996065765364 0.001130963824962755 0.0 0.024686210136495874 0.013699204661396893 0.01830410825756676 0.018951647319578217 0.022127022536528953 0.016537721625413813 0.013230245623660044 0.000532712413754856 0.00825593486545713 0.0007817813207429613 0.024373174440382492 0.01821668515765548 0.022331083089769162 0.016306701332296912 0.011822084075157453 0.015546752218613506 0.006721595521938521 0.007570378121230906 0.006412534349294447 0.00037601301409843164 0.0006806229000946808 0.008551832316055932 0.009092467575047088 0.007989534057238413 0.007435421839664519 0.0019210911159404185 0.0023170999588555986 0.00011491518757405176 0.011560431272090827 0.011612351420719483 0.011334127620002918 0.008283525671614169 0.008142506186819741 0.0012599595638151636 0.0010996161086917347 0.04816744912891869 0.05292593239799276 0.0021706588261576273 0.13609280451674796 0.000778071048671805 0.004445398791314652 0.03438440126098627 0.009591061870198586 0.010059198470719637 0.009942248823569958 0.00879124620900448 0.00547367367620659 0.009853938633506759 0.010643281870793747 0.01147087209391033 0.007027730372745768 0.015403240146169327 0.0010472600633409347 0.007253587749612128 0.00904643909284077 0.0019396899584377878 0.001706723699376829 0.0014253677103151046 0.0012147044146439555 0.0017561511441093582 0.0015116040394799266 0.0013840342908184602 0.02457735635533037 0.009008058488653894 0.011432548342398898 0.010034443839030627 0.052304476169023825 0.017475487417123143 0.0177924142840565 0.00019340677909058593 0.013097279503552639 0.0008100069093410111 0.0020867597582751468 0.0016277165331817784 0.00048520026241177485 0.007093391572190142 0.0006920825910883602 0.001984996313390832 0.00020174979039692408 0.019649697167664303 0.006592473655381955 0.020646560508432367 0.029116525438623857 0.044494789533587466 0.004136732140610815 0.28895737282771855 0.5255262814526964 0.0202569069381495 0.019808087020628955 0.012045955646898492 0.03894086144796859 0.011580453776675168 0.005884153856636811 0.03110825713976829 0.0 9.253089452363147e-05 0.0 0.05508853335330282 0.030387643150606592 0.023203688639478453 0.028388395168235714 0.05870030686335639 0.0004214288706392641 0.012291239598441295 0.12102531442094883 0.10934768976164443 0.06179567874099551 0.1434168000645916 0.0035043080455413583 0.05263925712786081 0.02179482729207969 0.04579064517147776 0.04693465170228965 0.01784907472907681 0.019818290401660443 0.06870989355797313 0.029536853206190903 0.03338290266654588 0.05688763316027253 0.053343488024280974 0.028968055172427985 0.00030375768300467337 0.014187122977710017 0.019440689912226253 0.0027827761408712954 1.0 0.6555218465322289 0.0007234635488918696 0.013016769074198586 0.013834958838031207 0.12008408192625816 0.01274953051572847 0.0024265387329624826 0.4313091880939513 0.35245552091467797 0.6161504765032292 0.9912587830043812 0.01690207471356053 0.036964513384722605 0.038749266673834944 0.0030130817886008213 0.046128083613075 0.02837234327473107 0.002186481871066572 0.015716809347262776 0.01584091588223297 0.015718132886964352 0.010142388492563938 0.004793218283131594 0.0191884014326078 0.007638429223421287 0.01266601183237197 0.007017032961332436 0.22209573091983048 0.0033993595820874523 0.011377445517646979 0.027149313280082504 0.0005534951989222836 0.011365888762235155 0.030542479830255317 0.002239083506100002 0.009142215413175987 0.4412526669072303 0.00721522595320483 0.04973061083602162 0.04459926863028668 0.004024991894766328 0.0008672799002085643 0.19957246277143256 0.01128784314405485 0.009596808163387151 0.0029324344275761132 0.01797765259422212 0.030759765504059768 0.04111865522279422 0.029187347034534936 0.0359306597849323 0.028339859165881588 0.009765405481422098 0.0009841642172521725 0.0011889985382478436 0.020774405875706174 0.016412125807324023 0.00161055466146934 0.006035553434157975 0.0016592810464788601 0.00985143801199738 0.0018514989507914343 0.009736895742208493 0.012527487299457586 0.05117243999635066 0.05371574960752842 0.012714945414869937 0.07864132871105131 0.06831574303777117 0.015004721959648682 0.01780390633887735 0.03982637883494193 0.04044963394007861 0.05580556551376166 0.058793904185225766 0.012578379529558223 0.017601903624772805 0.02652066515542721 0.0058995207418817445 0.010587524790772903 0.007094978457142022 0.05173728141029438 0.00018911403253511462 0.016374647012197603 0.02493495924682652 0.004273494511279792 0.00031654936936936144 0.058849274431090254 0.0023897335964316356 0.1877313217434552 0.13009593256998192 0.4050809753821913 0.014056879280465381 0.0176087479619735 0.02384296650450642 0.02830991511900193 0.055824024931845795 0.2049135537328243 0.024305715365705496 0.0038558253438504423 0.0036972588085994887 0.0 0.0011010777488171274 0.0006244474922980891 0.003551062795495328 0.015627574249762587 0.04606463024298106 0.005762372661303107 0.0 0.0022380970803809463 0.0007379396893404218 0.00022273085334410366 0.000858474824488392 0.0 0.0013910018118236565 0.0015680155557274572 0.0033518376733029614 0.0008035548843807071 0.020943681023923143 0.0005844365093836113 0.0008129632600143269 0.026686465557196563 0.010474454431169594 0.000930240149829473 0.0 0.16610800565459233 0.062241450096625545 0.021019500590647736 0.008005999797765043 0.021873416539723953 0.16917043985387323 0.0024488702425317067 0.5108561970656583 0.10173384545984328 0.0 0.0 0.0004311448185443102 0.0066406391260621315 0.02441537528259901 0.0440278985194285 0.06392360884476327 0.0009885542858382825 0.019425316203659032 0.003320299985787867 0.01974018786604061 0.04341893764987565 0.0 0.013637316452508938 0.00027659628647271577 0.04839273276306674 0.005308439869762378 0.000938833383204289 0.06684747889648551 0.002186800673970822 0.06170830372690314 0.0013173480320406582 0.0013631568305980436 0.05138627783177228 0.02283175999310297 0.022517382089834368 0.0 0.0005313875811349738 0.0006311419598806836 0.03999140523131317 0.012764494716694424 0.03155125607324699 0.0011931738072025423 0.001396864034789199 0.009017376412935901 0.00013592026208192969 0.02936648391991044 0.04581502353699104 0.014889578587701237 0.011649656192043376 0.0013610062871136526 0.035950550767816704 0.007100013991482369 0.025331820385270074 0.0027746776738419112 0.0001098710207690195 0.007418633454005173 0.01404157693112155 0.021523378767549294 0.0014278376554506327 0.05661699155289279 0.016177548295523064 0.04027852162957432 0.16224234922097305 0.07049775261043802 0.020052158630672567 0.07668635648331122 0.078617390838822 0.07689707348458116 0.034969626411183154 0.03486244257522974 0.07674310685364216 0.018519056184549958 0.0 0.0003425877059188039 0.02663243590175548 0.04094733962133025 0.037442604715374694 0.04672179286425154 0.026543184925554082 0.009464786036999817 0.20547785166503899 0.15311609825639327 0.0661232773443774 0.04711128583308549 -Tris(1,3-dichloro-2-propyl)phosphate 0.0009275807684809087 0.01654494558033839 0.0017689319735947823 0.005234670766917619 0.005865358411581326 0.020004647447397574 0.00771860709291017 0.013034044946122212 0.010929446757194419 0.005337357427199721 0.0429393170476137 0.0007637444088426948 0.0 0.010347708768874852 0.010506053441899043 0.003421269176468006 0.011469118536224758 0.013041046952199762 0.013393225587248408 0.014155231826661827 0.004485872553633124 0.005846286041626136 0.013579326642481232 0.004641507158660006 0.01805721907300557 0.028283670003645418 0.05069982363536156 0.07048952987967562 0.04490817024288735 0.1076187801559009 0.035332960900925754 0.021182536235184093 0.04112809524176823 0.005594455470250843 0.0688489759289161 0.007383107788915082 0.023727214657361433 0.05944462467835597 0.0021078531581466783 0.009751093440419098 0.008003478224180374 0.02208190965570203 0.005131308327215989 0.007568115169236658 0.05308486096118012 0.04198267156120931 0.052676521181145755 0.04047129998924862 0.04683052343309587 0.0059432601837102915 0.011141554712192027 0.03805389059157334 0.021871368034371633 0.03396129000182784 0.0643456224735345 0.025981081848562033 0.015160999618483752 0.009959184143443253 0.006464285881628214 0.060188502244707474 0.008458486578475807 0.02818835978543635 0.020711525720915763 0.023755319057815225 0.01636942012179188 0.010907413691403748 0.011672803474683706 0.007935751745536495 0.010995863898390907 0.009281081932826455 0.0020122315233674277 0.00570626563863829 0.06871234215302724 0.12889757002308455 0.03532593177106293 0.06155746699759225 0.034322567487315 0.07700448470636796 0.021409885423357936 0.014833174259372705 0.057563470002076046 0.056297878597499164 0.0330312493510629 0.03295932354713002 0.058936910648015796 0.044678303779713054 0.011308736472389823 0.01659155231931587 0.08390325626473091 0.11525054091488585 0.030242736187888777 0.46646024309559075 0.03365114359562395 0.04243241607309404 0.04637606699845461 0.3617287776487466 0.1050517992289277 0.13824307023576882 0.019100259796854653 0.09177148907441927 0.1885124355628653 0.07452237803637116 0.10422660985886481 0.07756911703275807 0.05728239162005442 0.05392854128706454 0.048059124934677365 0.05208299144183033 0.007633876578878183 0.004116039482232024 0.016144257718748594 0.033997452154487254 0.007963034027384163 0.055729461469775386 0.058253287593177834 0.011381108960730439 0.015084483274365134 0.2448848208513817 0.022703499515413547 0.054624139620295796 0.050278056299606536 0.011373586287436758 0.01172388468100829 0.061449274785300816 0.020981113486138677 0.06166608550329523 0.03722301150425781 0.05054702322293642 0.1620713987136542 0.03735006750007852 0.09701535636582219 0.018966817492393925 0.020257259023353062 0.05114616891481094 0.030128430960584145 0.047542414941283986 0.03570902052580465 0.029830583847943376 0.038953870066159406 0.06410423053880289 0.05700000371525184 0.028601860279950896 0.037363782329945035 0.05792021923852138 0.0264090181734191 0.07552511631487202 0.023236378498533227 0.0044234635527995135 0.02304472493885032 0.050149410071888625 0.0008950560933039945 0.033580018349502756 0.02196446315329387 0.1502156158095657 0.026283312036945148 0.03740940250821791 0.039947138844536066 0.046463996907956655 0.044248937882391565 0.008980193882466845 0.04430488928485052 0.10921586999636985 0.09566708586119514 0.05135262480949623 0.07022022408180893 0.1458005651596836 0.1563272657937421 0.06288014961837383 0.06774912818750381 0.17208662903244062 0.1797245219598922 0.0289639459659519 0.008504829758179455 0.019631831887597026 0.03270706308866096 0.06457650894314179 0.6555218465322289 1.0 0.07612102096518358 0.027261288947661645 0.025456935230915835 0.0049621549181053624 0.009609909632468397 0.03579266492063595 0.26452578075853733 0.25144067383156843 0.4239447583139237 0.6443315649634366 0.010844349287890012 0.01860809740734091 0.0277373922399907 0.00048461315087847085 0.08611933858895453 0.0016523864820279753 0.03659690573072706 0.01471710732850248 0.015072498442679024 0.035057995116167626 0.029980209949944703 0.036728545863774414 0.03396753504135574 0.04071385380827766 0.03732449015870254 0.07669506294135783 0.04126450037071711 0.01749323837191384 0.042163816748517435 0.05333520797285439 0.02955441929511342 0.012911056597684012 0.0543222727215719 0.03220140332323254 0.04283727777560215 0.2747757222434444 0.018727037158509968 0.06932549007411073 0.0368885107204229 0.018921592993928687 0.015588143917541356 0.021711691675302857 0.04124351036703775 0.010722550616277726 0.010271415794258857 0.036644210793286766 0.038755277915788325 0.04502742992453311 0.033284530694542847 0.04025480335751458 0.030954717847208525 0.012517756769348725 0.007483909172322007 0.0071563661176024425 0.019643135173002632 0.014290056735381395 0.015232309422969955 0.012369777391001667 0.010459083664986922 0.05227963873691384 0.011508715171199894 0.013552739415138362 0.002906493930634238 0.01128467259776074 0.011371328887681699 0.011818669337420172 0.10571968293053984 0.00023346373830839863 0.01246949657756284 0.02604247334009403 0.05342156403712904 0.0076274894302130825 0.0012457231137804924 0.004848754924842504 0.07702586427787785 0.013117010333530178 0.04271739369300642 0.014765088074095342 0.013436047228434013 0.009517066214579307 0.0071730283701318485 0.0305511225391558 0.10783384812411508 0.03264610942639555 0.020243414126762758 0.012133091784189762 0.03062510545658952 0.00773053928487072 0.08585934199676191 0.02162311545983778 0.3001185055948431 0.00465518177756266 0.0014751994045447093 0.0044552348888163874 0.00462571030307945 0.01933790338515534 0.13003506569475987 0.0015271000793715434 0.04239573540965045 0.006365284965840754 0.00554062908157771 0.01552593023593409 0.010064579774298928 0.05822903490711459 0.10674201382100758 0.05196346446499095 0.022952224280346767 0.010286045640396048 0.03712151560231205 0.04127965788258465 0.0 0.01854607488967793 0.012050047088661045 0.19901741912808285 0.018125205113310124 0.01222790693289578 0.014291022429740084 0.02240161420899886 0.0 0.011036802338436593 0.020636851643870937 0.014136588270932872 0.033756676548882786 0.003332899845562793 0.03190630913239781 0.0027309751715876972 0.011028329824842751 0.008612942888548041 0.04435464337329654 0.11703129340682113 0.006112337423599151 0.05705960704545703 0.01010768877749871 0.0 0.0 0.0 0.007541498815906729 0.04334958484928355 0.03832100447905174 0.02977516836398063 0.045327110770033985 0.06796576948013934 0.015682081514559767 0.005539685905267157 0.030012210477045467 0.007237488523383384 0.042968144240632486 0.04275511802549026 0.011941511191581058 0.09518239806638229 0.05958357613391586 0.04152260152294075 0.23360956390443838 0.02620852103287531 0.020143044481201123 0.020237910323468764 0.10443858784868702 0.030320781099531447 0.06492418233173781 0.0 0.0013394014873995953 0.03727512931604385 0.057602681370376746 0.08639766973943525 0.027846488998083552 0.003634796673715097 0.004712333164629424 0.040223302649038936 0.047954989431528705 0.018167658082347476 0.02850714381208259 0.12442571109014279 0.030901455452028673 0.020785982058374803 0.09056516004782052 0.060800599896810165 0.02357500176353592 0.08258927757186921 0.0012112272068198122 0.02290867984111416 0.03663336371951969 0.04711358707690051 0.05198520792430141 0.031000776857334347 0.10472254781460208 0.17416558759007827 0.18094706992636653 0.030888903393384216 0.054532871358601666 0.0669430073661242 0.07348462735066372 0.029372286182612242 0.05851557665823145 0.025082089585681 0.027577775110872265 0.040476099067835745 0.0 0.0 0.10406491940642283 0.03242211384658615 0.00804776812420428 0.016067410266612427 0.04563468729483407 0.014648311943934024 0.013386339459008507 0.019345257955607948 0.044646528148214036 0.03582478146918577 -Tri-o-cresyl phosphate 0.3213783456658561 0.31752284823852556 0.3252387247673566 0.3772474878007097 0.3826673279211069 0.36511345151039 0.21312716570293236 0.326463338034906 0.3254238631871427 0.3354447780294606 0.20301135447757127 0.3421618959336065 0.22473033675835133 0.3250570571205403 0.32031477874689546 0.30879258039703905 0.3300913995533199 0.3258469961537684 0.31626856035566075 0.32292583293636545 0.373880997159325 0.3689177435730232 0.3715199483861715 0.3371266310914491 0.3399683716738714 0.01140039892466107 0.33369796550259906 0.44985169816092885 0.17041891296540887 0.21210438775168386 0.33772617869452676 0.10584867705755037 0.1397952985704915 0.3840080854136669 0.2358006894634182 0.3468333434171172 0.27943176272915077 0.10599523898385718 0.04288034157779556 0.18951673071371675 0.05675285103459475 0.2163936105537711 0.111488653764429 0.00017969132454357387 0.06197686975484221 0.01669059416089895 0.01810108136950454 0.00983115965318917 0.015184562578538199 0.16120538735313666 0.11842967405625832 0.0478663631284369 0.27861638258745086 0.25806784883403805 0.11408122892688975 0.22304666470278195 0.1046934368838125 0.14636226139456832 0.09815251589436579 0.00247340986498387 0.07566956968654504 0.13050029002261043 0.17200008299124964 0.16844957075990039 0.10226137781856263 0.1377252747740916 0.1447945334678536 0.10626070275667764 0.10418026388015099 0.10490476781635455 0.09757704457880301 0.07301055136994435 0.0580757763258291 0.07984075212655464 0.04988801510718476 0.04299259872766634 0.09877150353544621 0.12841995751896157 0.7099571949240252 0.352326279290552 0.15311770425827204 0.14933179236061084 0.20066649181354115 0.18979425519651533 0.1906430078314722 0.13110275581858036 0.16106128121307398 0.16394105056767905 0.35448915057550917 0.02499206193922696 0.3444907103244252 0.06023677187705171 0.1639170405510241 0.16545703496508068 0.18169164171591867 0.07786017978404629 0.09797223714951636 0.3784788649958349 0.425188356025374 0.43697436074319684 0.43097433604659796 0.19920995734963692 0.24424291968126066 0.12228611323487788 0.1408927936312378 0.22533922157454386 0.19869899508428424 0.21014932575800835 0.20556840084117672 0.24832854901673043 0.23221035170598134 0.2137979570425742 0.2491946162748864 0.2481048010263526 0.24298797056719507 0.06181758095580642 0.057797999115437426 0.0640317643418642 0.2008532025192806 0.03574458344833269 0.016667073714891397 0.08089360955734891 0.18307149747574727 0.022402302262390004 0.01920897133266096 0.025418244330306986 0.028680602195178193 0.059997476104691715 0.06063154565279685 0.0592048013813435 0.2006410593257003 0.08232059255397653 0.10531611606676955 0.09215905078264293 0.3300805580365244 0.1261344300692632 0.14722949279861558 0.11837292570342624 0.3595210447432027 0.38180319150729036 0.1887573810898943 0.3770768143235856 0.1852943107694925 0.19973529511566557 0.28023188086914025 0.21314686381967277 0.2080080984265149 0.20741984956290405 0.0652992513998141 0.09343911611731312 0.2188189715114847 0.14843376410056916 0.12491920414758662 0.03564562833108865 0.2540958890251953 0.25609722685931613 0.1811330692634133 0.10052426807341043 0.12894865288564292 0.01112615214718037 0.14120013159017658 0.03016701081673669 0.022353990969065568 0.007640898838069417 0.016379445481707812 0.08861373480180888 0.030354532590837584 0.0153478137327538 0.019402561167470814 0.0888021026215472 0.027376429766774905 0.04357660133381775 0.043574351242415786 0.21102698474606885 0.1905672063921736 0.11349155724820782 0.0007234635488918696 0.07612102096518358 0.9999999999999998 0.5267590472360824 0.46794049041829217 0.012153369920627037 0.22677732622322314 0.4312174198678954 0.010270635584353368 0.017228730114284302 0.02836375988866561 0.0 0.2276275443672979 0.2242220091793499 0.28593024512143383 0.25774851925797176 0.13072388889886383 0.24977781982088967 0.20457586693199276 0.2453966984429229 0.2397920647271424 0.26262676436370824 0.19624959522974825 0.16756916923837034 0.28351549927673664 0.18083899212603524 0.2445448759885706 0.2567621603786834 0.10345898196564385 0.34587781758008107 0.32675737163522184 0.27234579163825984 0.07814198325888745 0.046544385700741264 0.023380473119988053 0.24148812646516932 0.13804823908386554 0.07909247055797969 0.02154796122284565 0.1415383764240008 0.1948843631721096 0.11233614446882197 0.022270080107936525 0.028704302605336622 0.14303540961271946 0.03341018070693758 0.021116097757681737 0.29804404725502065 0.25983823399859735 0.1678072935669109 0.22466770311297313 0.13607425095325906 0.18331042220927896 0.07628247017417637 0.07967648336076397 0.07050452258819938 0.1202446011737183 0.14925999577880428 0.04849076489866871 0.09043369444758721 0.08141240088430057 0.0951240345006144 0.10233305303320293 0.09262982623145306 0.10502654064855468 0.46742196368356215 0.040493548538691686 0.0680002609486046 0.07064797739462796 0.008676204990741562 0.01662910898236433 0.01919237573383375 0.08582348480483486 0.01777002856103555 0.32054658807059716 0.31904368648703835 0.01458983529252733 0.2975175815332957 0.19986439545494003 0.1605077791807107 0.19703533512287733 0.21775592174442518 0.03815799578724547 0.10814883604863004 0.0291842775102203 0.09025589409731236 0.0023561810907102823 0.026289183896606356 0.059879963274823464 0.04864604953480679 0.14524632053459258 0.22829187407822896 0.17857549544572282 0.17377827791717007 0.005442184032558825 0.053683301000637555 0.15958421866635497 0.09171441491924066 0.0652646367678947 0.1666406127122056 0.014387589063910966 0.04369696737161699 0.43425597372348756 0.0446394942184902 0.029554988973624824 0.14742994254023348 0.02894125957621573 0.28319857444171154 0.04283975525257601 0.07856439846992487 0.04186021936713706 0.26770016806930524 0.0031105047317124875 0.04910964400417575 0.04777297680486365 0.1117035960283695 0.037152193722683156 0.02520993520015474 0.05072639879322999 0.10906341302194901 0.13205186267563224 0.04463844409427896 0.38228788078788356 0.15932698539865425 0.04683859715969401 0.04688545393161423 0.14236163601558 0.05589868710138837 0.12249967208909991 0.28998359131865725 0.05571088780311102 0.15602836460116185 0.1283320544041341 0.08277448102196723 0.05498682625460935 0.01809807007918915 0.0008006851291512775 0.013956001342791445 0.09531594199720587 0.2582423867276271 0.3175843034914062 0.06525875571610866 0.4698580837099355 0.031316323017491855 0.0419336657565016 0.159936380889716 0.13823862746182677 0.1533641591085306 0.17949508995013916 0.05225643861399632 0.023057494790664056 0.015728696670052326 0.0771408339922502 0.07833557886849604 0.02454962696849544 0.20773403586302008 0.08983338635243586 0.09255267654715447 0.0658399520340422 0.15490246140904723 0.07136722225342766 0.0336192661255777 0.22682954427956237 0.30429041347194596 0.33482466388347226 0.22661081992795268 0.09103159283663796 0.029003394484353733 0.0294742405723646 0.0064133384107196555 0.005417856554785187 0.026327776050130768 0.02289396463938397 0.043214490684766155 0.010598603552638195 0.001070139935660208 0.07322116526931213 0.4007085987328358 0.09593613944192848 0.18295424095612067 0.004392690637805308 0.1124436104111709 0.07911491650893289 0.03051450572191351 0.1445998992414281 0.03580940232708043 0.011479381571193693 0.10241537967568726 0.025368601914802242 0.07147686353414053 0.005338156651103652 0.0442133903789954 0.048736394170205914 0.18891595310371714 0.18977654512579403 0.18867768662531403 0.15555727395385435 0.31749355125459805 0.007631035588325218 0.011407684899009741 0.11900808734274378 0.06228415129626943 0.16441309204757917 0.14759110378871257 0.1296169410197178 0.05820021805267464 0.33456757125414777 0.3046908107428215 0.26958120641879496 0.23090831315361615 -Tri-m-cresyl phosphate 0.7585125238086131 0.736885199405386 0.7199095941164131 0.7774770642488501 0.7753345148842468 0.8087330430419206 0.8191920734418827 0.788646963243158 0.7972045085729285 0.7782924117219909 0.29874815079969763 0.7675595341303566 0.8752699812055608 0.7806324280591167 0.7517663596486849 0.777052396723556 0.7320210962750228 0.7447593316858941 0.7383729519476431 0.745162153516969 0.755929369248123 0.7547037357877993 0.7359415377547797 0.7441821089917947 0.7186613646860917 0.0044481649734886865 0.5917704955922422 0.3484021054517973 0.21167714730861925 0.23958654778156746 0.1902299686170107 0.17480907481230526 0.2656919293413084 0.8928865047210879 0.4400244092720683 0.7747323958447669 0.33925918694868124 0.14059653260020727 0.02380168396089192 0.41516932052819705 0.12246945401509804 0.4594037839278915 0.08657245699900933 0.0 0.026020096280233898 0.021149960581575925 0.02337691448595269 0.01924992669698315 0.021363105385903993 0.351400283992313 0.2592187196596426 0.09833387166330647 0.1072795820424444 0.08822618596664246 0.2248531966001816 0.4755408949040852 0.22939849474730598 0.3215667483394285 0.21550106765828125 0.003866548292206238 0.16348971733123147 0.28509632757172426 0.3770689935967072 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0.014854495137558434 0.015465458817227412 0.06491733815815877 0.013159759151146507 0.021578164701607578 0.028809439441000985 0.0335366635533587 0.018318567055590023 0.2503473387088868 0.018624925159107648 0.07069636034853476 0.06531782778518222 0.19651803548590105 0.013016769074198586 0.027261288947661645 0.5267590472360824 0.9999999999999999 0.99007342275325 0.004098726952396613 0.33876239715091344 0.7675469037332573 0.015610905220500461 0.0020243817879973583 0.008892265223525802 0.0 0.8376547471174007 0.597920713400979 0.602108422501838 0.5551437238412346 0.2596149035917793 0.5463944739320353 0.4416220975005792 0.8825887670210069 0.8753337020059265 0.6457626505024395 0.43497303895250594 0.33802654862531467 0.7058065087741994 0.38901254022121784 0.5699046739840455 0.5925735695362874 0.22388479666048144 0.7571588906682041 0.5363162772319876 0.17250580751391556 0.0320146733491452 0.05254973198297662 0.020840095940579964 0.4189110318869323 0.23762314692229777 0.16207377197182044 0.007157013366277969 0.2948239399272011 0.3737063900734713 0.058112138118456766 0.006846627344347863 0.009382074336604103 0.12373935864322588 0.011798805078140294 0.09133765985625462 0.6175045862246071 0.54193598158251 0.34804593392310845 0.479575041277781 0.2960224873443888 0.4012408181411511 0.16227714455982853 0.1704928412158372 0.15047776507251026 0.26084986888725104 0.32779186031084573 0.09336100699174524 0.1960474959815494 0.1718890972600255 0.19642479098691906 0.22403686047215995 0.2012174421082339 0.16529818932284407 0.2019881651394793 0.03937723098528301 0.02311484616469131 0.07578270449420589 0.0029394374975883677 0.005268205007651543 0.017130192660571406 0.04079386227222553 0.00922867874702238 0.2298096169999396 0.23021255776023114 0.008684457078954419 0.6227376910739632 0.0805658040139344 0.19330601049994703 0.05863227548655088 0.4811458150428624 0.021593068684946252 0.16099226875032818 0.016072494922855313 0.17157692121960144 0.0016254791358823236 0.007926900002579201 0.11504067862228004 0.02054301047103756 0.25796613828235065 0.34612922944876295 0.3404177861494755 0.15636612784372497 0.011142361013099435 0.03486145553412684 0.2402361818361195 0.033278334772513234 0.06760749622406964 0.30465633029956407 0.08966937559593233 0.017989043639263708 0.1523341887758926 0.01957835442938917 0.050621364767648225 0.0741216203480665 0.015977510951148213 0.5761930787094908 0.028106142717625522 0.03476407884189464 0.01232180992876059 0.3266785186120001 0.006987750547531466 0.0366699572784142 0.05588346209404718 0.12094709200908542 0.07578023769577513 0.03980573011937865 0.045650124511468035 0.704547386386218 0.17363974276294808 0.026701993946860725 0.13124127248845696 0.07292138910800774 0.011744213838773323 0.016019068066598394 0.29437183452468363 0.05457502919904069 0.7419565483279631 0.09796983972049328 0.10561066677600611 0.030007189667690417 0.04375389959839976 0.028915153382653602 0.10223847001340543 0.008726150666874153 0.0012145540131408609 0.0011657772044961628 0.14047293299992314 0.2729771090774694 0.6734997114422125 0.06710603172942897 0.2574472144374527 0.016959633069874035 0.07313893462237368 0.18885723374679048 0.06471517816110081 0.29226219112587726 0.25029198960376736 0.028268059635247582 0.007166798697973429 0.008909611101291879 0.0436171059250251 0.05759228752124501 0.053680215329751015 0.4409416419702183 0.08943123211253573 0.08557164790008506 0.04214353584000563 0.22748196809051863 0.033623105768696405 0.03262271600813916 0.5022268413885267 0.6211021599156633 0.7200787610273132 0.3246406483253197 0.11777125024955906 0.009992531766692268 0.002163485195817962 0.0032073997677936382 0.004981000523332135 0.019556167166435517 0.009409406159229592 0.01679923484825641 0.0041731094217255515 0.000636337803883446 0.026527451361922964 0.14020599240397838 0.12828499507124907 0.09691519743248503 0.0029814162342448724 0.10641628485607704 0.05143949160247813 0.021276337957256267 0.15488696853349998 0.014222030166951363 0.004691063227329648 0.06491277215778213 0.03788559149809125 0.027306131267277465 0.002190397497441092 0.040902166076153816 0.07578634526123075 0.07922608903465321 0.0754673348635104 0.06554524729958183 0.06186409145190961 0.7740076007083326 0.011014872065863088 0.014997490986096793 0.05050281628852746 0.051601085494375164 0.20738546836039215 0.18508150827485217 0.11427913989763373 0.021444025279724225 0.639553322249535 0.6190061606799824 0.21596357551469467 0.2079031537400895 -Tri-p-cresyl-phosphate 0.7497071333143497 0.7228702855100064 0.7048108973211712 0.7641524204972072 0.7609743657607684 0.79507621078929 0.8346987215043635 0.7777628958793174 0.7873094313414831 0.7634647193801357 0.27256479401364514 0.7541266140954039 0.8955252170451211 0.7673920518471832 0.7386468300794738 0.7681098084042268 0.7150777579485524 0.7297287037936102 0.7248189258917743 0.7307233152776582 0.7419535319184155 0.7419472946300418 0.7221656469287024 0.7284807115889154 0.7010133774649062 0.007300375495943047 0.6113666678920926 0.31627789741568285 0.18670321059953732 0.23799522773527185 0.19022191275819764 0.1778379883799396 0.2603413290269808 0.8929532107931748 0.42949023290132876 0.7603636624419582 0.32411259549102217 0.117661934779798 0.01949950329936072 0.4066055522054888 0.12116690535798837 0.4489024096632053 0.08366612700868159 0.0001124407459835588 0.025132920110228323 0.023598986247839696 0.02636938904162542 0.022014532809202982 0.02435621800692144 0.34697196003905384 0.25325717715521107 0.09618902127087971 0.07661633743840325 0.061562740985972655 0.22002917669772112 0.46473212558924953 0.22478602914080242 0.31472706042113396 0.21156866189295043 0.005012308691694471 0.16077318328553858 0.27857192782470663 0.36850665784271097 0.3605797985465243 0.21944697853829445 0.29625989171832784 0.31155064551666595 0.22812951820765576 0.22498466805528664 0.22549648918202966 0.21196708963970548 0.15439268236376325 0.04830018899489267 0.06412055222803055 0.03014396517514441 0.02327699251953282 0.03838630029284924 0.0556962437315346 0.13294423417679735 0.07864125819899749 0.08267615399727829 0.07821253551364923 0.05947862055740117 0.052268967548208284 0.0773485786507892 0.046732370185244385 0.051358511963580315 0.05555857206336476 0.09063476967665508 0.021634873417015442 0.07730969887518513 0.020437698450683193 0.07528200726483024 0.09641123785451129 0.1011156847277108 0.07700108776889504 0.07127278167509082 0.0922595838529895 0.11476627576717462 0.1175907951890159 0.1411393425021269 0.06974329881891667 0.08311744081762903 0.06292534230195693 0.06671394801829714 0.4917692071717787 0.45535752465928475 0.4742398922331546 0.4799682926176128 0.5661807581597633 0.5251657024759215 0.47796983634627876 0.5666716882905095 0.5582670341469957 0.5391190306749291 0.3993120915563133 0.3521206585654228 0.3088345098858478 0.41990368364372027 0.13948824185282213 0.0305960481584493 0.46976234137583195 0.40531010820550567 0.009587320572132083 0.02496878367179215 0.014514869039666171 0.015899882892523382 0.04436047109263824 0.04472556844497603 0.05034671567157556 0.1189597807850637 0.04198222409833059 0.6840683433343904 0.07083752611474346 0.7309071857854936 0.04107380944683036 0.05310972558310934 0.05667233197136283 0.558329096095403 0.6390921094856485 0.4692156699023781 0.5636489423953513 0.20060206639212558 0.41665434837962056 0.7612858491465032 0.18788290109655367 0.12202697863678204 0.11324108373824648 0.09703615932584574 0.1009056976815119 0.35309066490251917 0.10872039247956684 0.09072575281254652 0.015646664264004278 0.6003964099554141 0.31451679519712533 0.278567607661598 0.09681212886234679 0.12825668743827837 0.08915495435023807 0.14156681676668179 0.021329974851813083 0.013880268827927655 0.016441110881353426 0.014574818641920118 0.07016219853992206 0.01904116431871771 0.021638392309775625 0.028998583365099816 0.027064141239033192 0.02466848715958499 0.2608269084699829 0.015048087916755102 0.049633439269050665 0.04553364127493644 0.17956072639858012 0.013834958838031207 0.025456935230915835 0.46794049041829217 0.99007342275325 1.0000000000000002 0.004217996162371433 0.3308835923356614 0.7480220802305245 0.017847136003204863 0.0016600420058487115 0.009039305792530731 0.0 0.8606444394590116 0.5969108419046146 0.5921023909200794 0.547217313159068 0.25712543830266327 0.5339059566440568 0.4356697057644267 0.8964243119648023 0.8898592100685206 0.6295256591591131 0.4175591195514252 0.3149710267081135 0.6927961604556284 0.36762087639664853 0.5516424948337264 0.5671044250998794 0.22642334893514748 0.7418311927104927 0.5171898629390314 0.16193463646986375 0.036617943490354486 0.05306614945315964 0.021696615356337254 0.4100023253951659 0.2196573493922999 0.15923890112895694 0.009716073069111061 0.2896854553024034 0.3852136661324686 0.05926038891358321 0.00919912087353763 0.009338557457807557 0.10110494191568224 0.008988855691113195 0.09670141651786157 0.6013221675594818 0.5253361735420585 0.3402734885938438 0.4687951697830568 0.2895059133002213 0.39204092777464405 0.15909955838920592 0.16765577666663875 0.1481431069140573 0.25540632136690233 0.32076317570074114 0.09373435913143315 0.19234759205884175 0.1672117816189531 0.18892181091262064 0.21868269728357026 0.19761576913270415 0.16160603007628113 0.1583307582183276 0.044893228312440366 0.02354373769829417 0.07800156993039574 0.002002109410842976 0.015125914533423166 0.01739434417733126 0.03586904290546222 0.0134776036478586 0.1987234386742617 0.19966309648988045 0.0141184124705023 0.6128172145553101 0.06490100111836998 0.2712612745285557 0.06930944587601569 0.4810475415870307 0.02632359128570053 0.13535685854042767 0.014103368378698595 0.16807847274870957 0.0010417339394782484 0.007391684124345727 0.11313848930634134 0.020965072004258074 0.2520279007282408 0.33932675494717973 0.33292526865436156 0.13747542110505853 0.010831173833991237 0.03326372728477042 0.23339245462036567 0.031064429133928498 0.05910484779374111 0.2967802778844503 0.09463790194896042 0.02183138257664553 0.11296825484696911 0.02869181324238293 0.05512219053882115 0.0674068478943751 0.014298575200030897 0.5548547744055333 0.022819220356350683 0.032183343435529484 0.017184477334621938 0.3027453217762405 0.007482624238965176 0.03389251467736881 0.05518176495189248 0.11049056175406269 0.07403953262679454 0.03921567577507008 0.047217429762731744 0.7352340455789947 0.16402546148391267 0.029499388358003826 0.1045886875142641 0.06908070389592033 0.010809979902744921 0.014380253937320904 0.28067351312204597 0.062141745163300864 0.7726788895556076 0.1022441046095577 0.10612175929091124 0.03159962305169318 0.05197705989144868 0.026461250396340657 0.08761207217855187 0.007303292985790443 0.0019285058178133924 0.0018510565168947672 0.12702750504548704 0.2502411161666107 0.6628755863822549 0.04986836251877539 0.21539422395938226 0.01626750302560487 0.06993816308244077 0.18778766829471583 0.06142483509528685 0.2860686723121494 0.23953483009181906 0.02624492828703203 0.005841144789228394 0.009689644503364769 0.045628727130974676 0.045313396533351855 0.07708014934559569 0.42646346928192536 0.101520584548694 0.0992897829719651 0.07241466506754522 0.2528130281797542 0.037384017782780665 0.03163548329877185 0.49172663622495555 0.6064432624296315 0.7093763368097572 0.3088231234754605 0.10324719386819607 0.014308972399875736 0.0019490437452274842 0.00884685696398057 0.010156145743540975 0.016571645898924178 0.009267219480920288 0.011376751765091422 0.0032255144332151084 0.0009279239952217957 0.019914126697572098 0.10231489433529341 0.12585114932102784 0.10931724068874979 0.006040279394363228 0.10260758697271674 0.04207818535487655 0.022384125393518084 0.17421827723044378 0.01019015348746876 0.004140491100162724 0.060332324683954865 0.03731091526879188 0.027015132852687352 0.0014031608248951345 0.04337293926852554 0.06522319361995384 0.06978781718434632 0.05458551130679224 0.060582712039772016 0.05113576903997118 0.7642831105970175 0.010483427884697872 0.014203102341105653 0.04943662094050543 0.04561044742079684 0.2023916106844802 0.18153922959718502 0.08971907240353608 0.04387740608574453 0.6242338215900183 0.6060660635409763 0.20721332119953972 0.21535342072402444 -Isodecyl diphenyl phosphate 0.003057331109286415 0.21961459932422142 0.015764484960959307 0.004883403061568121 0.003965238490150129 0.027934569118754044 0.024485929485338908 0.008902650936317544 0.007479150311595983 0.0034934138446316705 0.0013650274795875713 0.007879410756407714 0.015196087546397126 0.02508812012243108 0.0 0.005614143695050527 0.14352202409585865 0.1926585149437178 0.2293117321436744 0.20672516902513485 0.00031769972945410515 0.0 0.0037442520242108234 0.005056180237331844 0.0019688267727200454 0.7246675593508987 0.015985162396495636 0.009225837146835928 0.002567918935164465 0.011275354751064474 0.0055409816335481536 0.0053953017074356464 0.02809008967577747 0.0020244369013340743 0.014385110691399567 0.008191770736579352 0.16127130586324182 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0.00309950864311194 0.047337127728480186 0.08388689417848956 0.08437615578375605 0.001955412142615779 0.0007085412415885145 0.006515931803179089 0.005174157768444658 0.003923723484293244 0.011331103843471697 0.00037486729400325715 0.01919836449572855 0.012708508829343601 0.031752088387702 0.3124656227889792 0.002226289653119533 0.11566615596550225 0.009337369343833354 0.00805105648050494 0.012353483889825944 0.07288965843850406 0.07570011017103476 0.002611075964402507 0.054084719793881776 0.2001381045738855 0.0018979590646020757 0.02728836177373713 0.03902849400805216 0.09299179088104266 0.03315355218721144 0.04588229222045303 0.10761735561437705 0.00043518917752552114 0.0030237140646909295 0.00997157436523297 0.053617422700307844 0.012526863174850737 0.04704900781378618 0.04872491034059725 0.0066228658381238615 0.007376450002600464 0.15214703025068146 0.0888574190478852 0.04987791874537164 0.05051367533158064 -Tris(isopropylphenyl)phosphate 0.3513633064157361 0.3470011838572615 0.3280607687426519 0.32551573215975715 0.3311763128983786 0.361572919342747 0.17596607466598277 0.32731059630260384 0.32578933993486925 0.34084817756156277 0.15886696503359676 0.3455381074279675 0.21157658550037217 0.3259925110164633 0.32402572456122136 0.30918076048484505 0.33504352454105296 0.3479726672983101 0.34964024517684034 0.3497043521247158 0.33262677987013717 0.3272551252099314 0.337292103893999 0.33735436703011656 0.3384047855881132 0.32764648662168716 0.1960435524105059 0.23131996371247263 0.18345906748670168 0.3062077607960168 0.1861927953387198 0.12282706942651508 0.127122383884399 0.2549820466190654 0.24855248170708338 0.3522053374484878 0.29158266167069524 0.0988441016870585 0.0792573313178146 0.1929985475304652 0.057643903428410866 0.21317444603407495 0.03268449418030238 0.0 0.024148569581153755 0.02322561718214851 0.022984958483062427 0.02173480584456158 0.025122066514455085 0.15944398001273083 0.12070863486853697 0.05552180714816076 0.01915434554225787 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0.04136526239846271 0.13715248236249644 0.17393587682378897 0.0003487386599250027 0.0705281165681101 0.039103580804574246 0.02688176595881634 0.10107454618346974 0.04896586296859716 0.025353345540043433 0.06986247872766448 0.05099984509388382 0.07105042996520657 0.02772638691342462 0.004571204035677662 0.028937523004369674 0.11611101309907755 0.12422619185174176 0.06347869113657 0.11338325413705434 0.3201988343792238 0.04665366329641555 0.0761919515962607 0.06365618363200927 0.1166704707704771 0.38272543226946953 0.16751377174972767 0.08666966671324007 0.04311871372827462 0.37641997944016126 0.3557222888867906 0.3041968533270174 0.32487202837399 -Tris(3,5-xylenyl)phosphate 0.8318008647624917 0.8333652018081861 0.8410849231366213 0.8401896343366669 0.847042750597802 0.8680666897711539 0.5230907202373749 0.8523318375622587 0.8504560418800139 0.8712184454468741 0.46532064727145594 0.8559821785889055 0.5835625792735474 0.854774480174914 0.8395234171849163 0.811692952448851 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0.03332018965277761 0.024835965292587713 0.35483889626306875 0.108831657271637 0.3404041449500699 0.2385567384698107 0.057480129880925136 0.009821352373253997 0.017349487186567487 0.13470157251996484 0.17665051952318755 0.026804977738502322 0.5392199485774887 0.1347998652593764 0.1280006702599458 0.09383055277571631 0.276441370965812 0.0390022049032697 0.3508788653462751 0.5806911005080616 0.7238453957586785 0.8104734880392565 0.377288731920524 0.2189575483794386 0.00017522595769812246 0.0008245797690496816 0.0040671446828578536 0.004994480676883754 0.015058816971726025 0.017058580647853563 0.016894742893807792 0.054496558137534595 0.0012621365639418102 0.009197416155550366 0.13050604547226066 0.18436854848357204 0.10699958731640069 0.0008428090909672033 0.061359167460589864 0.00936363668484165 0.02108743708625691 0.16868694627014796 0.022813911127276654 0.019099659157517893 0.04661582119914942 0.0015246196409804175 0.02560849573903641 0.0010520529626206017 0.007389296359748993 0.03360168085149819 0.07378789916667942 0.07120718754744473 0.026474298604230617 0.08147945988655089 0.8192466776677401 0.012323681529848153 0.01760014593143131 0.017328940704581488 0.07249977906239208 0.26942692423231485 0.22405282555259814 0.26131678724617957 0.021950855408239097 0.7160599197025073 0.7199626967989279 0.2880138263560018 0.2569952215026685 -Tris(2-butoxyethyl) phosphate 0.0037000728055398588 0.06770744595254767 0.0 0.0050957290613437385 0.004505560847746403 0.029908678330077137 0.17402675039933044 0.022817251998310646 0.025244671427725886 0.013871351771643711 0.007193019549031594 0.0011264052351993316 0.009407994712449418 0.03185455689161673 0.019804900464116305 0.027260997147725004 0.011621190116608384 0.04551649310951288 0.06691105303930973 0.050637703033923634 0.016639362850824096 0.01810160436373221 0.036441708271261516 0.024177589477171836 0.020896539820441495 0.05568809629685588 0.018714960336652587 0.0359618293858598 0.016347160391165724 0.04315555034181324 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0.033443346536552315 0.016219944168762372 0.01671083372826298 0.031792520638447154 0.06266269483413554 0.15784914260453123 0.049517151747247454 0.01786838460721612 0.0032875779137225875 0.06351106557108109 0.05943166992265091 0.12789796801351833 0.10086896866641389 -Tris(2-chloroethyl) phosphate 0.040056104779412696 0.06163451970160684 0.050248359836254766 0.0034268437589272897 0.0037626074703554285 0.01261107279258007 0.003042532188069282 0.006373519329341381 0.006728600180831738 0.011265344913471451 0.24407204278812533 0.07672753013068984 0.01574481987573626 0.020957115278777173 0.008891163084205402 0.02137180247246161 0.024165268667266003 0.045341390019648715 0.06936027550770656 0.056241573930824816 0.03963632172828763 0.04727895669919515 0.07396846474930265 0.012896834179145973 0.007887619131936193 0.26180443331543196 0.03457543452439207 0.033187594807432545 0.009659660790035156 0.0429357739931375 0.025828392326791558 0.09214424788579441 0.2947811018240887 0.03832068926694405 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0.017736830715764172 0.0010168162459087996 0.0451539952427454 0.037131190223142936 0.10542015024447594 0.11098877289750769 -Tris(2-ethylhexyl) phosphate 0.0 0.0027419614936406837 0.0 0.0 0.0 0.013558993841445013 0.0 0.014522906035644994 0.01611255115954715 0.0009901841438000763 0.0 0.0 0.0 0.01918578460041655 0.013616863630937805 0.005865752414241582 0.003142948331356848 0.0031329618943397187 0.0036767764586206407 0.004297925331295244 0.0 0.0 0.0003931525065692923 0.0012363737362117236 0.0 0.0005844508693861753 0.001547475169385791 0.0 0.0 0.05137886067269384 0.0 0.000703016945861974 0.04060061446161694 0.0 0.022439049121854626 0.0 0.00019750129261901297 0.013057778315702283 0.0 0.0 0.0 0.016481772405814075 0.0 0.0 0.024578643019579995 0.015828853872494025 0.01924204193561536 0.016953199187487274 0.015626908301383382 0.0 0.0010698564140619587 0.023041031015617854 0.010360509786321413 0.017602241630482053 0.01877477883477767 0.02114170279488359 0.015212099081170188 0.012431979677723675 0.0 0.007426904449386752 0.0 0.023630095024300846 0.01740389559535248 0.02160255123463955 0.014842072066360179 0.01100596852155604 0.01459574131791271 0.006176467356286833 0.0069063474907782585 0.00585853042339648 0.0 0.0 0.0008295915355589301 0.001019296573981597 0.016073682556301608 0.0005029203328325145 0.0005158780013638975 0.00029363929783211254 0.0 0.018405697228553876 0.0011538116010865061 0.0007074968919091059 0.060968321096365734 0.050861006230634886 0.020541604156019688 0.02062917026577424 0.010152563578388478 0.009498511339170521 0.0008198747899255696 0.13569811881455518 0.015262501749749777 0.0 0.02566186941894711 0.0010788810952372142 0.0013601305944578837 0.0011365173385835107 0.005180471954298761 0.0016746140288720782 0.0 0.0005350910447848681 0.00031821233278598915 0.0 0.007229490858498612 0.002237869123456064 0.0004219196666025144 0.007786952965167686 0.0002614017589585115 0.0 0.0 0.0 0.0 0.0 0.0 0.02311789882570682 0.008111249380395466 0.0008536901014292126 0.0013890812077491602 0.045279297698313535 0.017194741491242962 0.01814129501936879 0.00030484399242654633 0.0013013597347541496 0.0009308788266941746 0.004430541501757015 0.004343702630193452 0.0003493657188111377 0.007160695128543402 0.0008566737511680488 0.0015129772926642153 0.0001613232864647178 0.019334624213626445 0.0013350925439863726 0.0 0.0012089090150165004 0.04028111552469732 0.0006178527526984632 0.0 0.009246028650857168 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007483066478777007 0.004496289511675517 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021038506215336275 0.046067983102260665 0.046426774002584874 0.013816695912840855 0.021480120126578035 0.06934704402810161 0.02988269848023966 0.03272475914813064 0.05243757471509343 0.0480191018714932 0.02134707925397679 0.0 0.014733565124569237 0.01952189050884939 0.0 0.9912587830043812 0.6443315649634366 0.0 0.0 0.0 0.00030537822119778435 0.0 0.0 0.37944919153382356 0.3372790645365242 0.5747053861322469 1.0 0.0 0.01987923851872875 0.024284215658708558 0.00040687495966249747 0.021612329766239093 0.001875890176052627 0.0003047363872977331 0.0006600463910286852 0.000611020308858491 0.00041856124721258636 0.01019110292353748 0.0 0.003253721225985376 0.0005501448731380312 0.001025960918295685 0.0036882491762041743 0.01618035999585695 0.0 0.0 0.0004902704747707032 0.0 0.0 0.029386210689523417 0.0007354463062575482 0.0018485961425751707 0.3981478269129259 0.00033786735766194953 0.0314853277518962 0.000160991400291835 0.0 0.0 0.024254962486038915 0.001255518618397154 0.00036677501252116576 0.0 0.016342714852537146 0.030527605588209356 0.03960912454207845 0.027823627658078786 0.03483500264631278 0.027577225359552787 0.009854206560696167 0.0001669247493596776 0.00041931538714907047 0.019002619759182156 0.015208745884931898 0.0004437599954832068 0.0054659562198613 0.00044307259435090923 0.008540840950720508 0.00046634971758937926 0.009146944132479275 0.002975391279519059 0.0 0.0 0.012839805169515309 0.07722542739912754 0.0005356013481700338 0.0011363652126335998 0.004842365396283432 0.022904467709189736 0.0 0.00020853219682334632 0.00022478968947985128 0.0037409544213313495 0.0005685467189749047 0.0 0.0 0.0013424105178669265 0.0005859969841675334 0.0 0.0025624476920483924 0.016396042783848586 0.0 0.0008499898673200021 0.0 0.03464802602973487 0.0 0.0616118288353118 0.0003848062729402042 0.3889188957498958 0.0 0.006097742932908798 0.0 0.000533363477180342 0.0 0.20077613079783602 0.0 0.0014829196667284935 0.0 0.0007410306154460372 0.0 0.0011623015686624374 0.00183494776076575 0.01564799386612791 0.022572029909828845 0.0 0.0 0.0011188846609910227 0.011949557166200088 0.00035106402624174136 0.0007056608012831089 0.0 0.002590777733795687 0.0 0.000284352812794157 0.0 0.0 0.0 0.007046623907607424 0.00918063819835119 0.0 0.0007049228352201116 0.0 0.017153326762541325 0.0 0.0 0.0 0.023531995971125534 0.1239339586013378 0.0007157900027086622 0.010724955944346031 0.004012365245821837 0.0 0.19425376803371538 0.010839193203195705 0.0 0.0 0.036994538477510414 0.003584530723827409 0.00038678727450956285 0.016119616320529034 0.00033830418084597957 0.0010074776281150893 9.081174752340629e-05 0.0 0.0005326982553741693 0.00239332746844941 0.0 0.0012368584540243485 0.0 0.016460303689894117 0.0015657461846099977 0.012643582225835809 0.0 0.0 0.010593735625199023 0.0 0.015537918611835582 0.0 0.0 0.00017864968182027072 0.020187736965185762 0.00998789538287504 0.011524186373321353 0.0021100614971593665 0.004359284540285013 0.008898672316433019 0.002494423589013312 0.015962580323473384 0.015773110392184098 0.013096581954076114 0.010631066766802462 0.0009605378778107583 0.03385417415914069 0.0004860205007626367 0.0029868215045790337 0.004395243556131983 0.0 0.0 0.003709349965321761 0.022264476725880295 0.0038737718826147467 0.020259058059676448 0.013784815619069007 0.0457416672308368 0.01115198025892416 0.027460022861791195 0.016697848146273737 0.10380372156170439 0.10668853643856242 0.027385921067985118 0.008851464117287303 0.008005375738669447 0.02759029551508893 0.0 0.0 0.0 0.059005177715319365 0.04121695583527024 0.0 0.0 0.0 0.0 0.0 0.0010472921780459992 0.005914050394378142 0.006075991834095411 -Triphenyl phosphate 0.542999675622715 0.5378505807125743 0.5024022323050045 0.5914751011338203 0.5810139587921912 0.6137213323181776 0.8753032403377631 0.5974036669657447 0.611574518030531 0.6082350852145737 0.19645253962329987 0.5799004765680276 0.9124031079709776 0.5825142966723704 0.5609220456089654 0.6167930336875617 0.509452253261606 0.5351140559015886 0.5428757410420942 0.5417991705105885 0.5501486956176449 0.555713524229626 0.5432141817000755 0.5281739668656772 0.5189474487075905 0.037489040376444606 0.6000096181427014 0.16883586734769676 0.1294611781833214 0.14903478897632938 0.12035599453738309 0.1170270991804343 0.2074335692185518 0.8228412994064859 0.30839348854561494 0.5896954937969582 0.2968853984303328 0.08010110176888191 0.008356434326461703 0.29729168894706937 0.08452070949568774 0.3239817187658864 0.07874204753445532 0.000447125735607186 0.024780474474319084 0.01581815700355949 0.01927504140849436 0.018663937428325405 0.01803690178520319 0.24403048242117437 0.17865263983889917 0.07427104537651621 0.005407608971749024 0.0026787881211060884 0.16125650492003654 0.33468692434966324 0.1582560230450038 0.22163303897788508 0.14750412943226132 0.009247861157477838 0.11187524439046238 0.19823246032084132 0.2613444692767707 0.2561916125205142 0.15460825306783518 0.20919085151472153 0.21948345614078565 0.1586613181897473 0.1582857600152392 0.15686154881980566 0.14876195133119566 0.10714377665100576 0.02127405991727394 0.026745863106507915 0.02986924501891234 0.019007671132416883 0.009115074044037998 0.00831492817659541 0.02680199670893939 0.039050642250176126 0.03165500689086617 0.028042262622475462 0.026282290111151838 0.025863476746001517 0.03168223104574529 0.016771132976481876 0.05021633615394482 0.057210912440412015 0.0571428310326145 0.05421198243557821 0.0423479647944488 0.02224349645687016 0.035785222356361925 0.023202647524727206 0.027810541478413393 0.02931602679651274 0.013241587271006102 0.039971186208965635 0.02834433440432733 0.022429541522565842 0.08334194586013347 0.02931065134819218 0.035055787726376596 0.04110926015158902 0.04824226787826644 0.3685497118396014 0.35516016008458257 0.36736483230946865 0.3679845507166239 0.4246934848379078 0.39771792351286334 0.35717976822556713 0.43317860066971386 0.4257521849391607 0.4075413899385009 0.47101022920565994 0.41344919514529516 0.3618523026254167 0.3140138000595075 0.1675792273578344 0.02267055692019582 0.5321654305980419 0.30331784915583326 0.028658610082281197 0.00628917434207442 0.006204769109565928 0.007161309243704247 0.01924363130016065 0.06861816045223273 0.012173560332479098 0.02662774782974441 0.037490707683434606 0.8002537450617095 0.03650944821476653 0.5321623757114167 0.028592672567074956 0.027459506071023737 0.03190913999035209 0.38809521332245395 0.4548621579184955 0.4417643437693367 0.36542091687282746 0.13046309493172595 0.3473808843559111 0.7253303181948328 0.0476764893662537 0.024086865715669502 0.014309497169300904 0.05005711133793526 0.055407283774713045 0.23253944656226275 0.043187908951556025 0.030182756826517665 0.008694558968975884 0.5000907746157133 0.19598216643235694 0.22628446735038185 0.10979819710124838 0.09858607510793614 0.12669942232449635 0.1316265613177799 0.017188202862469373 0.00841890864470326 0.057632587207866355 0.029233090614422932 0.07714518785471203 0.03542764448362839 0.024541395368609754 0.02624881340664589 0.05706847343832228 0.045317485669743064 0.3079171707101111 0.06499262146006057 0.012362241046866451 0.005601346331354631 0.07892744020088312 0.01690207471356053 0.010844349287890012 0.2276275443672979 0.8376547471174007 0.8606444394590116 0.05617239728641628 0.19327829965081067 0.5543233627697439 0.06207321753537922 0.05670000858827778 0.017410835271474273 0.0 0.9999999999999999 0.5190333328844166 0.4707639691744591 0.49071114783979813 0.2158773502029607 0.45102253429590305 0.32948324839001736 0.8936618974954827 0.8931393305743128 0.5820028315960997 0.41827958444725516 0.3091773653369676 0.633101797170547 0.35820902884610095 0.5135020885526173 0.44426600499622404 0.2758338110233969 0.5390190762274603 0.36761783595304703 0.10679233139208502 0.014605087211685294 0.0495515230696921 0.016875938193920876 0.2995924675801955 0.19196611611358258 0.12515457408339883 0.029871142267914246 0.21331499885419766 0.2751088624747244 0.03084435242468175 0.1712819839227371 0.04906443777466683 0.0788702282505478 0.007801322656198033 0.11005752659329673 0.45305303285923887 0.3954817549474763 0.25240637934483867 0.3396564992796103 0.20814294806139647 0.2786215971446547 0.11215327430804066 0.11586238189846565 0.10223422044235402 0.1795964811882022 0.22602619868072238 0.06381770406326362 0.13460262074563234 0.165363436831438 0.17596239183258003 0.20016560770127137 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0.0161036965447333 0.07021615916106833 0.06855448391813028 0.052117578211586205 0.031893489700702146 0.040004945416881446 0.8563679722012751 0.0982227790374622 0.041003363498372095 0.034032320436958446 0.07676075748414117 0.015146162975785275 0.00225875589798535 0.27611266643774407 0.053239407207686926 0.8815135371333542 0.08105502841998469 0.07841808528159021 0.02272127132936536 0.030846583008998958 0.024313576291835656 0.09511049713883736 0.007951548785193028 0.0 0.005846490221563731 0.07680555700980676 0.1759585930835099 0.49333838755268283 0.15491035637660372 0.08645879314037605 0.06600678913370264 0.0231891149386417 0.07853009710381981 0.04365318454639966 0.22011183000532836 0.10034864045923746 0.016271188853156374 0.031103262198994487 0.03732068373310721 0.007072838775978418 0.038801598583679875 0.007072896049460037 0.34290151546342673 0.04400624759069804 0.037468727909382625 0.07534999236610067 0.12718729168379095 0.0840010241828201 0.02395555916531914 0.36164342365917224 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0.00796800827255741 0.006152026816917158 0.033464656399021894 0.05703606774741459 0.2248754513520283 0.019186307557657326 0.0 0.08033709113925026 0.004450664671456683 0.009121867733125904 0.06832704106975013 0.039710935439206355 0.027258453132089678 0.026479269065803987 0.004389642985655441 0.02103905527442579 0.004953337478219265 0.0020701750977837547 0.02247284448902914 0.07602886213547719 0.0455359644077204 0.020689789161606378 0.07916794722304928 0.012971139216351625 0.006487310782505896 0.01601926714827945 0.02201676445238754 0.05168084474608106 0.10464863772503347 0.07072754189339149 0.026835436812957046 0.015822067278685435 0.06760818344273486 0.08242648799293417 0.17318143252613652 0.2178338562146641 -Benzoximate 0.00047699095092682345 0.0023577727018691797 0.0012904515138427114 0.008447083111945015 0.00881254325508805 0.004051171271971509 0.008882583938951966 0.11695266589740733 0.12422137022573278 0.008743293327617502 0.013161312641791009 0.010082744425581908 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0.0039989087607724405 0.03719936601856134 0.0 0.0 0.012221198666989704 0.0 0.0006582505822103529 0.07138843816175482 0.0 0.0 0.018474843479955146 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006370841119888233 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005500741480433435 0.0 0.007794215090654233 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008023456933368141 0.06618601339559001 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003028667968156897 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007168823947252117 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.025583750490543733 0.0 0.0 0.0 0.0 0.0 0.0 0.0006103605112333304 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009477995760408442 0.0 0.0 0.0 -cis-Cyphenothrin 0.0 0.0 0.0 3.082439556203183e-05 0.0 0.0 0.0 0.0003990116422494229 0.0 0.0 0.0 0.0 0.0037983601054188583 0.005556517770053332 0.0 0.07851974041867425 0.0 0.0 0.0 0.00041780000568489864 0.0 0.0 0.0029991113944969968 0.006169947581934144 0.0 0.03540875736954452 0.00934970521628874 0.0 0.0 0.0 0.0 0.0 0.021829203460529873 0.03675814199655479 0.0 0.0 0.00557726613518086 0.02272182358684801 0.0011390689167012796 0.3436624693260979 0.0 0.0 0.024452529220966482 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014955483009577102 0.0 0.0 0.0 0.06494295736400874 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00623433167341849 0.0 0.008005720658879905 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01109966226090133 0.038624756238610315 0.034714959955903825 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002924738765356505 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018836592666188676 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011618751564975978 0.0 0.0 0.0 0.0 0.010332247533634549 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005615261125510088 0.0 0.0 0.0 0.02627799687993768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Cyphenothrin 0.0 0.0 0.0 3.072440047303219e-05 0.0 0.0 0.0 0.0004046988716361705 0.0 0.00010898617001667541 0.0 0.0 0.0034033039073929393 0.0044122305948619284 0.0 0.07813760858329864 0.0 0.0 0.0 0.0003290143703005479 0.0 0.0 0.00294794903370951 0.006097590280650619 0.0 0.03502294361209019 0.009244387465185872 0.0 0.0 0.0 0.0 0.0 0.022335631486285683 0.036793872959890304 0.0 0.0 0.005375381710714022 0.0274085534777502 0.0009731799036595 0.34259796531667486 0.0 0.0 0.028117460926159167 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012570398778782027 0.0 0.0 0.0 0.0643862219591906 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006047464912660218 0.0 0.00723429106138033 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001776983082099179 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00960170297212364 0.038178875372432704 0.029244493567142413 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003004598637691736 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013513884864475776 0.0 0.0 0.0 0.0 0.005938214735627187 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005768585600818388 0.0 0.0 0.0 0.02374585450076281 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Flucythrinate_isomer1 0.0 2.3225355190377753e-05 0.0 0.0 0.0 0.0 0.0 0.0007705335333067409 0.0 0.0001429243802912923 0.03569517943277126 0.0 0.004598396735123117 0.0053165337898688205 4.589227407005117e-05 0.21268660987926705 0.0 0.0 0.002365773212608473 0.0006808179765718358 0.028682649210250263 0.0 0.0016640985437196647 0.004381183883069703 0.0 0.034502285783193164 0.0010989257119628421 0.0 0.03628101837229705 0.0 0.0 0.0 0.012882921176994605 0.14317017230986645 0.0 0.0 0.00141837753053399 0.01540736766893327 0.0 0.29285683553968045 0.0 0.0 0.018100582710374253 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0035296927556584053 0.010662559192163105 0.0 0.0 0.0 0.07211060723284347 0.0 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0.0011562134198363685 0.0 0.03424717893201571 0.010315695310583673 0.0 0.0 0.00961199865389054 0.13317840844666695 0.0 0.0 0.0010727809564085682 0.017078270572207607 0.0 0.23199764245381077 0.0 0.0 0.0019025671404980513 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007801642642718689 0.0 0.0 0.0 0.054935050044286775 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0036112032504105906 0.0 0.056776051552057796 0.02383688645692766 0.0 0.0 0.0 0.0 0.0 0.0 0.0013389919080510199 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02607457370972871 0.023624566491884585 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00045764700333886856 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00974376566837803 0.0 0.0 0.0 0.0 0.0 0.0 0.0028077043107026596 0.0 0.0 0.0 0.0 0.0 0.0 0.009985158755424979 0.0 0.011725910305914002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18636184912163767 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009121784235054138 0.0 0.0 0.0 -cis-Fenvalerate 0.0 1.3077690061064907e-05 0.0 0.0 0.0 0.0 0.0 0.0007906274579927818 0.0 0.0 0.026626225328620516 0.0 0.011065377270383274 0.007269009961819853 0.0 0.33649849087366124 0.0 0.0 0.0 0.0009803659756769556 0.0 0.0 0.003128777240652276 0.00046523716428308997 0.0 0.03786068223801728 0.0 0.0 0.010113273693180668 0.005678254375771766 0.0 0.0 0.011533126558264125 0.04408173787785308 0.0 0.0 0.004385101910410489 0.019681334875016877 0.0 0.2565704172990639 0.0 0.0 0.00016947501395172076 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013686422984226652 0.0001705576166799159 0.0 0.0 0.07112756646595134 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013843636595382747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02842966669737513 0.02184456677462692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018825910519037184 0.0 0.0 0.0 0.0 0.0 0.0002519109009163517 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01649992656018874 0.0 0.013407355269500989 0.0 0.0 0.0 0.0 0.004485025587430205 0.0 0.0 0.0 0.007187078368161141 0.570420584661499 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003614422072222051 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Fenvalerate 0.0009026953307986478 3.1857579264654456e-05 0.0 0.0 0.0 0.0 0.00014378971176144784 0.0004199421613597375 0.0 0.00014730549166769874 0.029867084948493296 0.0 0.01661499135566427 0.007761459804358275 0.0 0.2815012587842044 0.00038152681015799964 0.0 0.0 0.001003914214168894 0.0 0.0 0.0010058125960023738 0.0004163672572206565 0.0 0.018428905833722278 0.0009630638848384295 0.0 0.01134422926170131 0.0 0.0 0.0 0.010012694596962447 0.04586414995612905 0.0 0.0 0.01748475925334358 0.017616130029032586 0.0004847341441688195 0.24745410343639407 0.0 0.0 0.01819654824103786 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01787381305385349 0.0 0.0 0.0 0.027953619598551315 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003031261317351453 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007755529613136359 0.0 0.0 0.0 0.0 0.0 0.0 0.009692004649808936 0.03348965495015665 0.027343062986319 0.022425670432329278 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.016452802280699827 0.0 0.0 0.0 0.0 0.0 0.0 0.0018676029102957326 0.015977081472044595 0.0 0.006702623551075859 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6398503673797634 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Deltamethrin 0.024085062927119125 2.7544091964135247e-05 0.0 0.0 0.0 0.0 0.0004954041919928191 0.0 0.0 0.0 0.0018636562565945843 0.0 0.021534439664740446 0.0016049170713952387 4.056234991617626e-05 0.020576342094600557 0.0012434986530757584 0.0 0.007452822126234334 0.00018765117399577883 0.0007976659868259246 0.0 0.004484458962506284 0.0 0.0 0.01344592925743903 0.0 0.0 0.002752116926138654 0.029819520394345597 0.0 0.0 0.030846309168870482 0.05271470034619739 0.0 0.0 0.06666175564878833 0.02416911588194878 0.0012464446227873549 0.5995685829585914 0.0 0.0 0.0017183272643480837 0.0 0.00030975585676940465 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0019731035446380993 0.0 0.0 0.006339561491093376 0.0 0.04582965312905494 0.0 0.0 0.0 0.0 0.0 0.009122906530032879 0.0 0.0 0.0 0.016794245314738908 0.0 0.0 0.0 0.006360838111306775 0.0 0.014569120404680084 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03186155141616138 0.01922821817766631 0.0668013321032407 0.011449414832611254 0.022324643862121324 0.0 0.0 0.00042603459591514296 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00032254879680628055 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05668546880051207 0.0 0.0 0.10056156908723857 0.0 0.0 0.0 0.004888818897032142 0.05449045144079802 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008497053513782047 0.0 0.004672703791544678 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01201549562336474 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026620156962181996 0.011969593977847132 0.0 0.0 0.0 0.0 0.0 0.01583550081769548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Chlorpyrifos oxon 0.14801401014462565 1.0968197778800233e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008436187421855389 0.0 0.0 2.7658904363613455e-05 0.010758976567852718 0.005766084016461143 0.0 0.0 0.0 4.745556969532964e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.038829088411751166 0.0 0.0 0.0 0.00023741484755710618 0.0002520709409395033 0.0 0.0 0.012153959208236897 0.01350922779222525 0.0 0.0 0.0 0.0006777538325215886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017925775717755065 0.00043560454287139896 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013476323613579547 0.0 0.02225584274748868 0.0615733394882499 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006525475972932812 0.011147537096340896 0.0 0.0 0.0 0.0022999604144747945 0.007286951745887586 0.49513485493873904 0.0 0.0 0.0 0.0 0.0 0.008682512304970134 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003971849667575499 0.0 0.0 0.0 0.0 0.0 0.0 0.01705031169252677 0.004366456577819532 0.04914098251237151 0.0 0.06370988970438785 0.0 0.0 0.07067495979790962 0.007917159861209083 0.0 0.0004850692761562814 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006988145838209648 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -lambda-Cyhalothrin 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003569736137026366 0.0 0.00015184977349243746 0.0 0.0 0.0034142144705266077 0.013328585331866078 0.0 0.07326557901270098 0.0 0.0 0.0 0.001644257468618593 0.0 0.0 0.0012457433261415293 0.0005452548183387457 0.0 0.058982436082211834 0.0 0.0 0.0 0.025734138895186852 0.0 0.0 0.022063530506326506 0.059946604987777395 0.0 0.0 0.0016368459345965194 0.012350083597809456 0.0005359311244762566 0.7233092401070119 0.0 0.0 0.0003081744762381471 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008753869951185963 0.0 0.0 0.0 0.1121472502959735 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08129384375038651 0.03145867153422885 0.0 0.0 0.0 0.0 0.004460427938038342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002708595042240938 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028150924703863472 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tefluthrin 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005295133892983125 0.0 0.0 0.01138557607343245 0.0 0.0003980514148061754 0.0 0.0 0.003823910201047973 0.0007658202271724033 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010471869602816418 0.019820083139648163 0.0 0.0 0.0004027914732507452 0.003909301152779108 0.0 0.0 0.009404075234294599 0.007148283482939447 0.0 0.0006078775980422994 0.0 0.0 0.00022556368755391706 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001897689216680363 0.0 0.00024321130337287374 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004627250429029197 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00138825095820015 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2383451182372183 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019646662883754506 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01335436193654734 0.011343903740833345 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015188498015084628 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Transfluthrin 0.00036915858823577294 0.0 0.0 0.0 0.015683842411426133 0.0 0.00037553985041517435 9.294190369239222e-05 0.0 0.0 0.0015278322120742401 0.0 0.0 0.0 0.0 0.0025555261719946223 0.0 0.0 0.02367734262508044 0.015087492059764783 0.00043419257317463565 0.0 0.0 0.0006315370877131854 0.0 0.0 0.0 0.0 0.056138008675445654 0.008048339878596274 0.0 0.0 0.0007109677255952515 0.009869958208512226 0.008603813835680407 0.0 0.008180102912426376 0.0 0.0022040920507383254 0.03991687995421772 0.0 0.0 0.015973686876435116 0.0 0.00021742300773149368 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.13361631824397593 0.0 0.0028262416514285853 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0032327579863283386 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027548210254294526 0.0 0.0 0.009839364014381896 0.0 0.0 0.0 0.008648401750614635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004436605162459382 0.0 0.0 0.012826650044684256 0.0 0.0 0.0 0.0 0.0 0.0009365284705442933 0.0 0.0 0.0 0.0 0.01932140181116735 0.0 0.0 0.0 0.009350150251822316 0.03273114881737647 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011056334167222194 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007988060560724618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Permethrin 0.0 0.0 0.0 0.0 0.0011568188983953215 0.0 0.0 0.0003624537288846749 0.0 0.008724226797557652 0.03599341585998859 0.0 0.002039716325202459 0.0 0.0 0.03923576813738748 0.00045617116616380413 0.0 0.013239366715114026 0.0 0.014767459880304623 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.036162847649863085 0.0 0.0 0.0 0.0 0.033665474416215764 0.0 0.0 0.008499521240064083 0.0 0.0 0.06538368773128284 0.0 0.0 0.0010064062247622445 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014993127315316409 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006808793582313551 0.06207959416978753 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009765635308764113 0.0 0.0 0.0 0.0 0.0 0.000849565618443138 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006583168770143557 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008417796303226265 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006365980759304988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Permethrin 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005151522323676882 0.0 0.00841886087803311 0.03535006636698038 0.0 0.0029519122854088325 0.0 0.0 0.03578625934790047 0.0005650694455536683 0.0 0.016690687972908323 0.0 0.018876830252348684 0.0 0.0 0.0005920513639752196 0.0 0.0 0.0 0.0 0.0358388902800223 0.0 0.0 0.0 0.0 0.04183482697295119 0.0 0.0 0.00941433626709123 0.0 0.0008015520403565838 0.06658277094299131 0.0 0.0 0.0012509745343667307 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.020017827559928394 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007145494838493691 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006762661945387543 0.06717022241050573 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008884889895762728 0.0 0.0 0.0 0.0 0.0 0.0020462428845710433 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007923218775207937 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007658610111315845 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007885683017443383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009809737746800013 0.0 0.0 0.0 -cis-Allethrin 0.0 0.0 0.0 2.9063473598310775e-05 0.0007825298102646465 0.0 0.0 0.0 0.0 0.0 0.0007009273276959635 0.0 9.734956922228567e-05 0.006812074253986471 3.355337756879259e-05 0.0004931582876399634 0.02072658785076917 0.0 0.0 0.0 0.00031775207308554156 0.0 0.0 0.00667848837867985 0.0 0.0 0.0038039516003696974 0.0 0.00026622887084180934 0.020856006969772075 0.0 0.0 0.003942888429559777 0.003675407432204357 0.0 0.0 0.004715336295156767 0.0 0.0016213650946199705 0.008343377420980824 0.0 0.0 0.007429466077472299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1188310451054832 0.0 0.0 0.0 0.0 0.0 0.0 0.010898390684272233 0.0 0.0 0.0 0.004734863580512928 0.0 0.0 0.0 0.01713509868352569 0.0 0.014954151324970398 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00977802315397109 0.02706542230099317 0.0 0.021036523743608378 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009252589189540913 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007548265513574498 0.0 0.0 0.017934281594804816 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015883649363380197 0.0 0.013052626106445137 0.0 0.0 0.01501614934655366 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006506464712942365 0.0 0.0 0.0 0.04908554252686956 0.0 0.0 0.0 0.0 0.0 0.0 0.0006881215612897383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Allethrin 0.0 0.0 0.0 2.9701950437104062e-05 0.005144839734390826 0.0 0.0 6.43214913989953e-05 0.0 0.0 0.0006335672327216221 0.0 0.0008843589886411758 0.0 2.4569409313856143e-05 0.0013921261498630172 0.007423843663635198 0.0 0.0 0.0 0.00013589804975311286 0.0 0.00041838250271902 0.0064624030679791625 0.0 0.0 0.0040801260689562364 0.0 0.0002406439045889717 0.010515561677843763 0.0 0.0 0.005502146999545912 0.000546341656393017 0.0 0.0 0.004747869769636378 0.0 0.0013827591377914739 0.0 0.0 0.0 0.00865228989996908 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12495388764089421 0.00835405632282179 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01371099644431523 0.0 0.0207250899084371 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008003955887522992 0.024489309529868237 0.0 0.02186828005447656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007715206697946315 0.0 0.0 0.0 0.00046651390385218526 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006501228121792741 0.0 0.0004895693028204784 0.0 0.0 0.013573076425631351 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0680280853100032 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Cypermethrin_isomer1 0.015740919808079422 0.0001332547253600225 0.0 0.0 0.0 0.0 0.0 0.0005866461748531856 0.0 0.0 0.0004983039628133788 0.0 0.006212748268240672 0.014338117581069914 0.0 0.05245192131792654 0.0005324379877371158 0.0 0.010285613312023725 0.00018522589164290113 0.0002525464321215532 0.0 0.004855796717129556 0.0020455189132290953 0.0 0.08200409164001489 0.0 0.0 0.00018926769739720947 0.06838073678322094 0.0 0.0 0.013759698070947115 0.0640634339908029 0.0 0.0 0.0 0.0 0.0 0.7514936043388736 0.0 0.0 0.0003808391955708543 0.0 8.502879995521066e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01748374848882204 0.01013989741706997 0.0 0.0 0.0 0.15498871660436728 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0056741001625693855 0.0 0.007672589974402675 0.07887849164723972 0.0 0.0 0.0 0.0 0.0 0.0 0.002974571297219801 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.15789805449004757 0.09179449317000091 0.03324349049964372 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002983535716792158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.020182391626191624 0.0 0.018168181771681943 0.0 0.0 0.0 0.0 0.007457356881128113 0.0 0.0009802846026082362 0.0 0.0 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0.0 0.0 0.004999264405751603 0.0009776746625753006 0.0 0.0 0.0 0.0019404991082618338 0.0 0.0013014879140087587 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013073454294893615 0.0 0.0 0.015540799092754739 0.0 0.0 0.0 0.0 0.0023955233255645615 0.0 0.0 0.0 0.0 0.0005266399420275658 0.0 0.00167213437599216 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004619695870797415 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007837813852981481 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0313410335791242 0.00019784088010279686 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02503627129208338 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0044372321919830355 0.0 0.0 0.005874426662368235 0.019695672991604803 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Allyl 2,4,6-tribromophenyl ether 0.021157410852109548 0.0025433936220348036 0.0 4.637697863433507e-06 0.003901030422250204 0.0 0.003566793527012262 0.00015978077717765778 0.0 0.0004010118454488303 0.00020372894336632546 0.01706765407657777 0.0032344618672703112 0.21690244635153907 1.1999305101195657e-05 0.023926546384659717 0.005883651615637098 0.0 0.0 0.0 0.010572300506002275 0.06571493640420595 0.00853237369646796 0.001124506772049702 0.0 0.0 0.0005235531879046717 0.0 7.73810984492859e-05 0.011521274470975337 0.0 0.0 0.01551170605156403 0.003440492498626324 0.009440136212590503 0.0 0.009931427761190105 0.0066386427271070015 0.0 0.0 0.0 0.0 0.04415590177398713 0.0 0.000261424805204629 0.0 0.0 0.0 0.0 0.0 0.0 0.0022195361313549792 0.0 0.0 0.0011403000797369797 0.0 0.00836344084006833 0.0 0.011587443571502407 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0061467483140977795 0.0 0.0 0.0 0.011196993155925664 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008956733621261109 0.02442046016279951 0.002815997284053838 0.010669854556482849 0.0 0.0 0.004689161930766233 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000482581824553032 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006522892011134459 0.0 0.0036798758455904965 0.007065835765304223 0.005356608747857905 0.01571489564713594 0.0 0.0 0.0 0.0 0.0 0.02288840190963619 0.0 0.00043962830764307124 0.022581559264595884 0.01282765174677098 0.0070863874014517984 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005622611793458495 0.0 0.0 0.0 0.0 0.011512003398290746 0.0 0.0 0.0 0.0 0.0 0.0005799179400975593 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2-Bromoallyl(2,4,6-tribromophenyl) ether 0.02276750432571325 0.0029539569653702345 0.0 0.0 0.0 0.0 9.089493726334472e-05 8.848919390264226e-05 0.0 0.0 0.0 0.02280115773640468 0.0005620018189042242 0.029660500810628616 1.037448775966907e-05 0.0010718385720112232 0.013659809176325076 0.0 0.0 0.0 0.005267072640479317 0.11311229152083693 0.00477034795989698 0.0 0.0 0.0 0.00041051728928346334 0.0 0.0 0.0 0.0 0.0 0.0015489252721658329 0.0 0.006647826141492067 0.0 0.0093373746470545 0.002998329674085996 0.0 0.0 0.0 0.0 0.006705885659545787 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005830522970540569 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003585079268751297 0.0 0.0 0.0016866786690242245 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0183448714303895 0.0013320468913078235 0.005926753137952646 0.0 0.0 0.0779034479699211 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01424801613873712 0.0 0.0 0.0 0.006399449867898044 0.0 0.0 0.0 0.0 0.0 0.0 0.005402789287643588 0.0 0.0 0.0 0.008100673468224365 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012281525347698864 0.0 0.0 0.0 0.0 0.05184992975651229 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Pentabromobenzene 0.006584172293187254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012984589387552078 0.0 0.00937415961166999 0.0 0.07914093938618488 0.0 0.0 0.009568992054598217 0.0 0.0 0.0 0.01602359977190196 0.0 0.0 0.0 0.0 0.0 0.0003367889465735616 0.0035067195392186096 0.0 0.0 0.0 0.0 0.0 0.01007763753615479 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014230139244712566 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006858800705306699 0.0 0.0015726040702610182 0.001166461956578646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0063568793264635265 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00516191940894899 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010246899955872364 0.0 0.0 0.0 -Hexabromobenzene 0.031003328887381373 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002453302303286509 0.0 0.0035062034218761224 0.0 0.016033864010285538 0.0 0.0 0.04884183718238881 0.0 0.0 0.0 0.006018755892477338 0.0 0.0 0.0 0.0 0.0 0.0 0.0035056065914693987 0.0 0.0 0.0 0.0 0.0 0.03215504058331815 0.0 0.00038602151608041615 0.0 0.0 0.0 0.0 0.0 0.0 0.00019181632535309075 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018876073872926766 0.0 0.03392947733344389 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010672289636345785 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0019984079759577445 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026225631195069977 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00648830701339076 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2,3,4,5,6-Pentabromobenzyl alcohol 0.024425949832357012 0.0 0.0 3.593064156211003e-06 0.0 0.0 0.004813794900125889 0.00015415163292837247 0.0 8.012354461100955e-05 0.0023398949414630108 0.037371785447831755 0.0010056367357782526 0.06283047239894295 3.5247798756830396e-05 0.02509944231383883 0.016944414754144287 0.0 0.024694239266604995 0.00026331946078142547 0.0 0.07003350703850977 0.014683540147177493 0.002158740168474189 0.0 0.0005266010984902081 0.0012893170727485998 0.0 0.003788121607761517 0.04999279530170419 0.0 0.0 0.031801446496063694 0.015660776594130475 0.0005431524635392702 0.18423443680035387 0.00043201157116518155 0.004365658985267986 0.00103809634675621 0.00834507511804631 0.0 0.0 0.03877691062261482 0.0 0.0014498716029099294 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003223607269743629 0.014785897733354834 0.00026219833963883274 0.004956304026360651 0.0011907323776455287 0.000255924288070935 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01697595818080647 0.0 0.0 0.0 0.004213709887908526 0.0 0.0042706484020694395 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011306816894749088 0.0 0.0 0.0 0.04103215918929569 0.0022986746575730144 0.0006105044158240835 0.0 0.014057708265561686 0.030410277511143672 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001055619477562085 0.0 0.0 0.010045492660557785 0.00893189244548132 0.0 0.0 0.0 0.0 0.0 0.0 0.0042796854623427735 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013476725764839735 0.0 0.007183794511639697 0.004603420451239063 0.0 0.018632788762370345 0.0 0.0 0.0 0.0 0.0 0.0 0.030761948565150476 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014017986658129646 0.015681074606298636 0.0 0.0 0.0 0.0 0.0 0.0005051762442055423 0.0 0.0 0.0 0.0068813005290996225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate 0.021513790274994442 1.0926356289870728e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003733542488728217 0.002431312165377068 0.050170967688234085 0.0013081868672834174 0.006364682868697969 1.2717115157969605e-05 0.05724576104626061 0.0006565031494853424 0.0 0.0 0.0 0.0 0.0 0.018254849671652425 0.0012014187377837493 0.0 0.0 0.0003685319224565296 0.0 0.0024427570800116165 0.01240453497809437 0.0 0.0 0.007230315034391394 0.0 0.0 0.0 0.013597301450168693 0.0 0.0005129733825910487 0.0 0.0 0.0 0.017346229592755738 0.0 0.0028254169658468217 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005598571572582539 0.00035968324935026544 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007333441426089963 0.0 0.0 0.0 0.0004394613687662513 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.022211746543202515 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015308519217992695 0.0 0.0 0.0 0.0 0.0 0.0 0.009133889104323431 0.0 0.0 0.0 0.0 0.0 0.0015217018622553705 0.008827242016515933 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000540294745911779 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -syn-Dechlorane plus 0.05860473759397086 0.0 0.0 0.0 0.0 0.0 0.0 0.00020041278792288033 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0.0053167196150210915 0.008489944027492096 0.00048798759835091195 0.04252181883367901 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013522524334592579 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -anti-Dechlorane plus 0.04953721010211797 0.0 0.0 0.0 0.0 0.0 0.0 0.0002338394047007213 0.0 0.0 0.0025409001002600915 0.012290196465918243 0.0006763763838580237 0.0 2.1215130967696523e-05 0.005222921929912144 0.00828468661869018 0.0 0.001592813951552931 0.00040804697363697407 0.00829665801047379 0.010519123562151305 0.0042738895126775605 0.00037209144660931026 0.0 0.0 0.0 0.0 0.011216213228930367 0.0 0.0 0.0 0.0 0.0014129785592108422 0.01318418980053118 0.0 0.012647184001853601 0.0014654342519110123 0.0 0.0 0.0 0.0 0.021281550353503747 0.0 0.0003535118495016371 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005740159085426536 0.0014286857465107242 0.011436717149983936 0.009243069145156553 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0.0 0.009802211120352271 0.0 0.0 0.0 0.0036787997147275492 0.0013935832169872438 0.0 0.0 0.0 0.001705650173482562 0.0 0.0 0.0 0.0 0.0018504750674567948 0.0 0.00016296482691819696 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11316164871728086 0.0 0.037106965411532494 0.0019908359577889153 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002860025379518641 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12179999313698668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2982350748695147 0.0 0.0 0.0 -beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 0.048779255207690594 0.0 0.0 0.0 0.0 0.0 0.012032412863582066 0.0 0.0 0.0 0.0 0.0 0.017286520119081796 0.0014292515390416452 2.1384788210184317e-05 0.0 0.0 0.0 0.0 0.0 5.88503047924104e-05 0.0 0.022345729496506293 0.00039403488090433773 0.0 0.0 0.0 0.0 0.009558428913519478 0.0 0.0 0.0 0.0033113823075837812 0.0015214328269249726 0.0 0.0 0.0 0.0019113131549877683 0.0 0.0 0.0 0.0 0.001957905314229783 0.0 0.0003318076071631395 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11245518564363247 0.0 0.036441377210814245 0.0008296551404384457 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008845012664110249 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029956538817375615 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11961526481494648 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.29081793155215707 0.0 0.0 0.0 -1,2,5,6-Tetrabromocyclooctane 0.02151833518551075 0.0 0.0 0.0 0.0 0.0 0.008884460914237852 0.0 0.0 0.0 0.0 0.0 0.0074978832729807425 0.0006164611678041745 3.4742268088043105e-05 0.0 0.010473211388156108 0.0 0.0 0.0 0.0 0.0 0.01712626647963743 0.0006289207163865362 0.0 0.0 0.0 0.0 0.007327097098573736 0.001794404499598943 0.0 0.0 0.004873475183361309 0.00567329803926332 0.0 0.0 0.0 0.0065251213594661696 0.0 0.0 0.0 0.0 0.004050685440132002 0.0 0.00019383231680529888 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12878575285011823 0.0 0.025423425164551296 0.0019235538155592219 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008473657662274805 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08344991233367365 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2229290233539471 0.0 0.0 0.0 -1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 0.07544311775615524 2.1554097337217995e-05 0.0 0.0 0.0 0.0 0.004476156327390958 0.0006248330830132362 0.0 0.0 0.0048399732623846305 0.01817955737709413 0.004190390171084321 0.007765103314863928 4.679776726608588e-05 0.022803053023099342 0.028807961288245983 0.0 0.0025504785045147413 0.0010529026669398407 0.012288758985971964 0.0034414114972486044 0.01261315813134031 0.0009239533406560907 0.0 0.0 0.0 0.006937644664703255 0.017806534985627523 0.013481410229970126 0.0 0.0 0.006403350734139898 0.009567972209544988 0.012289289109409922 0.0 0.00487895193914749 0.011285077910601684 0.0 0.0005584710530534531 0.0 0.0 0.03261032134289623 0.0 0.0006481123545395822 0.0 0.0 0.0 0.0 0.0 0.0 0.0008020437932937236 0.0 0.0017434504884218521 0.012869720849892368 0.00461716316110485 0.01016804614098236 0.011104369881906455 0.03570686405166799 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006256973913024712 0.0 0.0 0.0 0.025565861648646326 0.0 0.12971824728657946 0.02350279687592653 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011946834549748228 0.0 0.00024755181298882246 0.006599267188879134 0.0 0.0026578459756412 0.015172504534455499 0.004004272845364869 0.021806028859633012 0.0007122072610941027 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002835279555758156 0.0 0.0 0.0 0.013828684852539734 0.01853040416365426 0.002855301598774064 0.018124631305674634 0.0 0.0 0.01330011110537213 0.0 0.0 0.0 0.0 0.0 0.010933132133829645 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.4257874890609335 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -alpha-Amylcinnamaldehyde 0.0 0.0003344864727484749 0.0 0.0 0.0 0.0 0.0 0.004254629120888833 0.0 0.0 0.0 0.0 0.0008662849653517 0.0 1.3685951013752415e-05 0.03328005746082273 0.0 0.0 0.0 0.0004231770221645948 0.017283272546958366 0.0 0.005424911360762606 0.0011481245172412558 0.0 0.0 0.0 0.005959635030386497 0.0005040573622506015 0.0 0.0 0.0 0.004713422755756415 0.07235994333154376 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0024481190422022364 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004542761835636743 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.034020263976513906 0.0 0.002586450956760924 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03692306195580558 0.03351878395068445 0.0009144216080615489 0.0 0.005050544718817247 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08464977074596428 0.0 0.0 0.003986389725887337 0.0 0.0 0.007119761752719291 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0412748863473031 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0729665305661007 0.0 0.0 0.0 0.00848977288465431 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015336089309197692 0.0 0.0 0.0 -trans-Cinnamaldehyde 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0427240106148505e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001316475656938895 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04127914375463017 0.0 0.0 0.0 0.0 0.05103393080769633 0.0 0.0 0.0 0.0 7.838600354092795e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1635470992532548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08113304929586661 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011692030022979815 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Citral (Geranial) 0.0 0.0 0.0 1.393708954654459e-05 0.0 0.0 0.0 0.00018171201366404204 0.0 0.0 0.0 0.0 5.259507421336717e-05 0.0 0.0 0.012156539085767635 0.00887998865414284 0.0 0.0 0.0 0.0 0.0 0.0 0.008174891535609654 0.0 0.0 0.0018823038552561466 0.0 0.0 0.004349038125047028 0.0 0.0 0.018768070598487542 0.0 0.0 0.0 0.0016757240312735549 0.0 0.013483204621364103 0.0 0.0 0.0 0.004531169978350864 0.0 0.00028731814350639774 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026034634050984287 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013104436129488431 0.0 0.011044726019184343 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017203096394847624 0.25662082676229053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0037617258766500772 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012452736794594344 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.036253235434834635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1-Fluronaphthalene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0022450492224247304 0.0 0.0 0.0 0.0 0.01830993635627781 0.0 0.0 0.0 0.0 0.0 0.0 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0.001971566315712014 0.059775241466344095 0.0 0.01957322586353597 0.005024849717642453 0.0 0.0 0.0014391022627017994 0.0 0.010196294117323305 0.0 0.0 0.0 0.0 0.04457654130397101 0.0 0.0 0.007994425588461949 0.0 0.0 0.009457898377062094 0.0 0.0 0.0 0.0 8.016476950274466e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002016463075160402 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00236459363212277 0.0 0.0018090638116908177 0.0 0.0 0.0 0.0 0.0 0.0 0.016377129310274765 0.0 0.0 0.0 0.0 0.0 0.006406170102494824 0.0 0.0 0.020975263239065962 0.0 0.0 0.0010629878207530745 0.03138941957902899 0.0 0.0 0.0 0.0 0.0 0.019759510787485116 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006635173367280538 0.003270886919323107 0.0017875341096955748 0.0 0.0 0.013517135331659285 0.0 0.0 0.0 0.0 0.0 0.008355352389287357 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011651519663337767 0.0 0.0 0.0 0.01096132270537052 0.0 0.0 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0.006457188766493748 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03534527796256335 0.007030809839785757 0.0 0.0 0.03291736693488337 0.0 0.0 0.0 0.02335654645920155 0.0 0.0 0.0 0.0 0.012321782455396767 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endosulfan 0.03932866131426478 2.1708526918538098e-05 0.0 0.0 0.0 0.0 4.213190536726713e-05 0.0 0.0 0.0 0.0 0.023961610964200884 0.0010619335139385405 0.0 7.256437896559616e-05 0.004919609638206334 0.037681088146240806 0.0 0.004878984687999873 0.00016764874609689765 0.0 0.0 0.0 0.000328573737139319 0.0 0.0 0.0018632917842064194 0.0 0.0005992900018184955 0.020761118129441602 0.0 0.0 0.023354895232536445 0.002697079301929452 0.03585222813651498 0.0 0.0 0.0015999414600019752 0.000314178607851629 0.00043057553399492786 0.0 0.0 0.0030660755713186943 0.0 0.00038125983944346483 0.0 0.0 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Heptachlor epoxide 0.09805411689574645 0.0 0.0 0.0 0.0 0.0 0.0 0.00048489052162088936 0.0 0.0 0.0010898182291312172 0.033996475733950746 7.092794185441634e-05 0.00303654884403371 3.721923229853812e-05 0.004750435779882614 0.0076544130595959416 0.0 0.056069468851681445 0.0 0.023895496378576145 0.0 0.004694439911522659 0.0 0.0 0.0 0.0 0.0 0.0011169834509858502 0.006287865070695661 0.0 0.0 0.01378052650322732 0.01387894088012799 0.009696612051564576 0.0 0.016912126712607792 0.002076689063081143 0.0 0.0 0.0 0.0 0.01401069994395959 0.0 0.0005261325564205246 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.023645735415453555 0.0 0.0069361198716651196 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006000856473486919 0.002402926248347828 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010190145973169489 0.0022060953947632598 0.0 0.0 0.0 0.003586305763398889 0.00980186738440586 0.0006899154464807643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002204713223294558 0.0 0.0 0.0 0.0 0.0 0.006496649197557249 0.0 0.0 0.0 0.0 0.0 0.0023529989387485496 0.0 0.0 0.0 0.023183169379123635 0.00939245695231787 0.0 0.0050517782978847705 0.0 0.0 0.0 0.011911464464889743 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02941718625723689 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endosulfan sulphate 0.07017874652639958 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.031992237799669566 0.0 0.0 5.136886763640913e-05 0.004103405064623475 0.016184168045977075 0.0 0.002915331800582392 0.00013449010517423265 0.00429420534827886 0.008248794559670727 0.011230078020579308 0.0 0.0 0.0 0.0017580163994651624 0.0 0.0 0.00911883605990154 0.0 0.0 0.019599535658278263 0.0030909620320308797 0.018946753265065 0.0 0.004562904881771349 0.0026297494529014106 0.0 0.0 0.0 0.0 0.009234599580783586 0.0 0.0009034384344482413 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006522847613199435 0.0 0.034383655960102656 0.017408017646279885 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005558400003334311 0.010935553682573455 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006281210566330616 0.0 0.0 0.0 0.0 0.06083114457335635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0039596553033627085 0.0 0.0 0.011888278225746961 0.003665053616616295 0.11743391573882138 0.0 0.03132051329851667 0.0 0.0 0.0 0.0 0.0 0.005544386652416289 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03956414013298026 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin ketone 0.09278410439041083 0.00030737092489777556 0.0 0.0 0.0 0.0 9.854604294510677e-05 0.000275332622201473 0.0 0.0 0.0004908826890370242 0.02077982854315179 0.0 0.03345702480461005 5.353907764315385e-05 0.004117049276293168 0.06315891495858661 0.0 0.0 0.0003611459148017913 0.02411429107306403 0.0 0.004156268219306442 0.0 0.0 0.0 0.00046316469769776774 0.008378679572860958 0.023336961967821618 0.01609202531317226 0.0 0.0 0.02200184299919435 0.001650625044688649 0.015567120619948803 0.0 0.06293391860738849 0.018085192172722385 0.0 0.0 0.0 0.0 0.09452186404149297 0.0 0.0010822135392165998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03300066403110758 0.0 0.021148682465853545 0.02499116284520839 0.17942583152569733 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017131399980650287 0.0 0.005151619898167455 0.09604782073480653 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011111365833972587 0.0 0.020794392951018648 0.0 0.0 0.0 0.0 0.05480879903351567 0.009225390094832645 0.006246930392973409 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011935450693938965 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005290229762185942 0.0 0.01566634688929042 0.0 0.0 0.0 0.00987973072382774 0.06826976750890326 0.007122117482203666 0.026724669548699537 0.019539692762469106 0.0 0.0 0.0 0.032942560830276385 0.0 0.0 0.01057527065600054 0.0 0.010516308152013253 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012593602818048602 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -trans-Chlordane 0.1709889053423961 0.0 0.0 0.0 0.0 0.0 0.0 9.791095167195424e-05 0.0 0.0 0.0 0.01650820800104277 0.0015999005459602271 0.0 4.5734216891824683e-05 0.0005187952415918503 0.020259723421642686 0.0 0.01254953130647745 0.0 0.004901385350337871 0.0 0.001362707798241109 0.0 0.0 0.0 0.0 0.014779178223313205 0.00022346910452940107 0.008544742885518946 0.0 0.0 0.006646648189408526 0.003732105448746949 0.009210115793594105 0.0 0.0 0.0010300923426366678 0.004387416177260278 0.0 0.0 0.0 0.0021117757746199764 0.0 0.0004615050824707785 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004877273712755958 0.0 0.000537171950599289 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027968250204676685 0.004240683376953129 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029874294318532335 0.0006070385839365979 0.0 0.0 0.0 0.0 0.015878069631575367 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001030243398415487 0.0 0.0 0.0023859506538752634 0.0 0.0074825349107060304 0.0 0.009242783584578465 0.0 0.0 0.002220512587183207 0.007181111768890478 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -cis-Chlordane 0.16934374734008054 0.0 0.0 0.0 0.0 0.0 0.0 0.00011760085504164527 0.0 0.0 0.00026244727036204375 0.022172309517528997 0.0017017053928314028 0.0 5.5765296069890805e-05 0.00183312751526678 0.029092943238435486 0.0 0.014903585570129283 0.0 0.006076187472994965 0.0 0.0 0.0 0.0 0.0 0.0 0.018064994526176405 0.00033816517118310976 0.010063544913862268 0.0 0.0 0.00789472453283848 0.005452894416943781 0.010390313080814216 0.0 0.0 0.007536120909474735 0.004266011641003242 0.0 0.0 0.0 0.0013072041216458635 0.0 0.00021519926767955496 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005096151651208408 0.006945696502920347 0.00046867636801669726 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027408401947023172 0.005871358551204644 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0035008719044216994 0.0006358824623011652 0.0 0.0 0.0 0.0 0.01680667683533968 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001069361690930021 0.0 0.0 0.00349914175521101 0.0 0.008571861044456225 0.0 0.009227895066097013 0.0 0.0 0.0027134736728255827 0.01205652282411964 0.0 0.0 0.0 0.0 0.0056224764702872436 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin aldehyde 0.13060671456068051 0.00043263275456811623 0.0 0.0 0.0 0.0 0.00016844878813072791 0.00025784640371099925 0.0 0.0 0.0005515801049739616 0.02315059167633748 0.0005303490824067642 0.03500988317184958 8.373921925898459e-05 0.011640480418148847 0.0464437886383864 0.0 0.020490413228088773 0.00042917145414457405 0.03432117368269945 0.0032537070665578007 0.0037090605543262677 0.0004177420308510508 0.0 0.0 0.0006777121122721947 0.0085663275099244 0.019145186064623933 0.010589151300837606 0.0 0.0 0.023617669564027364 0.022888211718822833 0.01873632552072433 0.0 0.011750054420521657 0.00657698792729748 0.0 0.0011428528119419358 0.0 0.0 0.10187616623668906 0.0 0.0011323903875408293 0.0 0.0 0.0 0.0 0.00025533739524641433 0.0 0.0 0.0 0.0 0.04432576547399976 0.0 0.024496434920707716 0.011022838897624232 0.17548665082325812 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008032590881622808 0.0 0.006137430502232998 0.14985284901925108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.050536092088187504 0.0 0.012817535723805597 0.013601336293843887 0.0 0.0 0.0 0.038878483568800096 0.028504336421029182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006926348481361768 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011506031359347281 0.0 0.02067375612182663 0.0013558704929059488 0.0 0.0 0.0023952655964833685 0.03877340334601918 0.06622608612735575 0.011129560293672677 0.010752790529657061 0.0 0.0 0.0 0.023170367120437196 0.0 0.0 0.0 0.003386797825641156 0.011816644758455794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006670199252053336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Endrin 0.11053024054142903 0.00034050123496315066 0.0 0.0 0.0 0.0 0.0 0.0001901588341422613 0.0 0.0 0.00039360344473706246 0.02410149124164381 0.0005395866289263556 0.019774323604972947 6.056441671710035e-05 0.0030518717248349766 0.06059579361371271 0.0 0.0010617667848280817 0.00025254576197866584 0.026068295867005577 0.0 0.002182700178551089 0.0006730684495401925 0.0 0.0 0.0007816788817378334 0.009416729789927752 0.02125121085942474 0.013350979150318906 0.0 0.0 0.02091180120807498 0.00202076574988127 0.015817539702327556 0.0 0.010964488904297461 0.011229353228912177 0.0 0.0 0.0 0.0 0.09460559965194307 0.0 0.0006387774825887731 0.0 0.0 0.0 0.0 0.0 0.0 0.0011069018251332323 0.0 0.0 0.030515721603902205 0.0 0.020328907242700842 0.013987582838216035 0.16256206996487094 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009021933749161508 0.0 0.006948350611994248 0.09286824652828794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005395969219553682 0.0015822240210853387 0.0 0.0 0.0 0.045439401698953476 0.01084241905374563 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007124050431470861 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0047128424821509685 0.0 0.022656897688363854 0.001055105624772966 0.0 0.0 0.006672879040544305 0.06672386680536328 0.048148923133826134 0.011561396500467606 0.007858400570800356 0.0 0.0 0.0 0.020208126972242144 0.0 0.0 0.0 0.0 0.008432269474951326 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007409308260557515 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyldichloroethylene 0.01111824772885416 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00034236111197391507 0.0 0.012041660494885484 0.12583229045378125 0.0 0.0031779870533874092 0.0014469199011632227 0.0 0.0 0.0006403464158392819 0.0 0.0 0.0048485110734819694 0.0 0.0 0.004895210238917714 0.0 0.006108557374564269 0.000867084764377787 0.008667258171141513 0.0 0.0 0.0023778503139065548 0.0 0.0 0.0 0.011759231066392041 0.001694001286273055 0.0 0.0005295512683694669 0.0 0.0 0.014428617171272832 0.0 0.00032892149755990834 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016531678990976248 0.0 0.011563564976593952 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014920886233203033 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003459071364011039 0.0017498233494337564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004800961390822217 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007662995873571971 0.0 0.0021173940430395865 0.0 0.0 0.0 0.02150676836792158 0.0 0.0 0.025814527692702066 0.0 0.0 0.0 0.0 0.02307207624820471 0.0 0.0 0.0 0.0 0.007334491586669202 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Methoxychlor 0.0 0.0 0.0 0.0 0.0 0.0 7.547941336849637e-05 0.0007029784189121887 0.0 0.00011483216873965476 0.007690461861740405 0.0 0.0968624590486143 0.0 0.0 0.043140341700592263 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00014761354478857764 0.0 0.005577979051469151 0.0 0.0 0.007726663169314661 0.0 0.0 0.0 0.001755002982607401 0.005791747587495705 0.0 0.0 0.0 0.0 0.0 0.0444842171606381 0.0 0.0 0.0 0.0 0.00018959844541523426 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008123356153011125 0.0 0.0 0.0 0.01094773957007023 0.0 0.0 0.0 0.0 0.0 0.014994708377375541 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00957607917641103 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.052861252801319536 0.020371467786499967 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.024139921714142122 0.008636555767463827 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007692407782342064 0.0 0.0024172545919891454 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018762622816947697 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01466760292884749 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyldichloroethane 0.003007610301256938 0.0 0.0 0.0 0.0 0.0 0.0 0.0008184427907036096 0.0 0.0 0.0 0.0 0.00205625422865164 0.04153251835913369 2.9544336125763294e-05 0.04731634122173199 0.02326917895152409 0.0 0.0 0.00015105418811006354 0.0 0.0 0.00179322180462132 0.0003487273349744842 0.0 0.0 0.0 0.0 0.003229983589672449 0.012585083256870886 0.0 0.0 0.009121519069990786 0.027674773369957016 0.0 0.0 0.0 0.0 0.0 0.0023206659625522445 0.0 0.0 0.010509293465967792 0.0 0.0005662110280054548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0072447196390114325 0.006769700359687276 0.05345418342665359 0.00818663946751136 0.022482525026045003 0.0 0.0 0.0 0.0 0.0 0.0 0.010721021902234331 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0023960327960539716 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008274669162223098 0.0024938792883178323 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00759903008548878 0.0 0.0 0.0009880031093386997 0.0 0.0 0.017521138398013454 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4,4'-Dichlorodiphenyltrichloroethane 0.004692861948896149 0.0 0.0 0.0 0.0 0.0 0.0 0.0007778299057791486 0.0 0.0 0.0 0.0005616090687378214 0.0027787754846136077 0.05885339476852209 0.0 0.048194800555044125 0.023180704099681756 0.0 0.0 0.0002506919522298804 0.0 0.0 0.0018151602898401715 0.0 0.0 0.0 0.0 0.0 0.0033374825929043507 0.008750197606048707 0.0 0.0 0.0029053124590725956 0.027207412492037786 0.0 0.0 0.0006588509163521803 0.0 0.0 0.002397901425483407 0.0 0.0 0.01019556402685315 0.0 0.00028012915900955287 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00748583545841637 0.00536224813890189 0.053635916031722776 0.010252051247322338 0.03139579452266144 0.0 0.0 0.0 0.0 0.0 0.0 0.01156700979054263 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00494732109337891 0.0 0.0 0.008880620888124106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005156463831389102 0.0021764647425146404 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00027444350556730745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006109565072101068 0.0 0.0 0.0010659657020591997 0.0 0.0 0.015394934254469562 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006350440545726912 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(4-tert-butylphenyl) phosphate 0.0 0.0 0.0 0.0 0.0016334060239587794 0.12426514943875822 0.0 0.00039566857448368237 0.0 0.00020609328917287452 0.0 0.0 0.0008057571252903673 0.0 0.0 0.0014616638335050852 0.02549870952040806 0.18969537536697104 0.0 0.0 0.0 0.0 0.0 0.0 0.29576733701990876 0.0 0.0006213980052385202 0.0 0.0 0.0 0.0 0.0 0.0020343725806423957 0.005931899042912221 0.0 0.0 0.0 0.0 0.0 0.01730942467749633 0.0 0.0 0.0013555588647122289 0.0 0.019444718970296038 0.0 0.0 0.0 0.0 0.00040279355668251246 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0024524024511025566 0.0 0.008885798992055258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018293574257111655 0.007429386224620108 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06438796272159915 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016815259060311628 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.043270429356391034 0.0 0.0 0.0 0.0 0.012341356867974121 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-n-butyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002477775149433528 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009411179364371404 0.0 0.0 0.0 0.0 0.0 0.020628815706920777 0.0 0.0 0.0 0.0 0.002016267457945113 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08312940823216429 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013364527190112404 0.0 0.0 0.0 0.0 0.053082024656358646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(1,3-dichloro-2-propyl)phosphate 0.03293958376239886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004493069707426508 0.0010794873674435084 0.0 0.0 0.00188639895764583 0.02632838672587731 0.0 0.0 0.0 3.962290593994689e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0004620548953535406 0.0 0.008822118683394005 0.0 0.0 0.0 0.007232671964554856 0.0 0.0 0.412163952235192 0.017862898383779694 0.0 0.0 0.0 0.0 0.0 0.0 8.492104956854474e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003370473634962749 0.0 0.018383902930884728 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05556479630972054 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016214303537538132 0.0012816034073792923 0.0 0.0 0.0 0.001305950553867551 0.008894567688397607 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-o-cresyl phosphate 0.0 0.0 0.0 0.0 0.012109305950233355 0.0 0.002131070656200388 5.1172643247928444e-05 0.0 0.00010010429039830968 0.0 0.0 0.001650652909378004 0.004826263378977618 0.0 0.012299348649154837 0.00602074195238038 0.0 0.0 0.0003686367370167847 0.00017611026226214445 0.0 0.0016454329850900049 0.00017685109434170237 0.0 0.0 0.0014449192059979336 0.0 0.00038889818674615374 0.002186726269335175 0.0 0.0 0.04145738055175012 0.10328400812572493 0.0 0.0 0.0 0.0 0.0003809514226134587 0.27467753933559363 0.0 0.0 0.0023221587674520485 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01044070103265947 0.0 0.0 0.0 0.0 0.0 0.010253254596814369 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003539022142535406 0.0 0.02961178725812406 0.0 0.0 0.0 0.00963325211121689 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02148719500345723 0.0 0.06463572447521573 0.006652763045436048 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002049148532423581 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017677409737168498 0.0 0.003865660949438031 0.0 0.003045986163814071 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004530327845019708 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.047802539403247475 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003934198920877544 0.0 0.0 0.0 0.11912646015664645 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011832338481267125 0.0 0.0 0.0 -Tri-m-cresyl phosphate 0.0 0.0 0.0 0.0 0.006968229350017067 0.0 0.0 0.0 0.0 0.00040462805283601055 0.0 0.0 0.0 0.0 0.0 0.009621566975718938 0.009676396165919008 0.0 0.0 0.0022622873837911442 0.0028852084136101754 0.0 0.0 0.012291144145421795 0.0 0.0 0.0037110279529648776 0.0 0.0 0.0 0.0 0.0 0.006895612474725477 0.04482240696072664 0.0 0.0 0.0007509059783335318 0.0 0.0 0.03375745776865953 0.0 0.0 0.0007914260848044665 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00600804040045987 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009530997136010747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014280834073599551 0.0 0.008917024249871279 0.0 0.0 0.0 0.015482338311718559 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04608537732162528 0.007133412750204691 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03446113009328268 0.0 0.013223700081304343 0.0 0.0009658048713602535 0.0 0.005149647208945852 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028556329585708543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0524860922764136 0.008110795544094539 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006340580932554151 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tri-p-cresyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004666033278166478 0.0 0.0 0.0 0.0 0.0 0.005946350273578798 0.009158148788052973 0.0 0.0 0.0035921287435580697 0.002448548068283297 0.0 0.0 0.010820853961324069 0.0 0.0 0.004262885752766213 0.0 0.0 0.0 0.0 0.0 0.003278845687733359 0.04190582407061607 0.0 0.0 0.000606264513768316 0.0 0.00046713481209290867 0.04341237082983269 0.0 0.0 0.0006599618921846608 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015361379486760122 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014070465210506684 0.0 0.025724712811156708 0.0 0.0 0.0 0.014653136913212026 0.0 0.007336198793535786 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.040389836734312165 0.008198166208309729 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0331610984844876 0.0 0.003817359885110209 0.0 0.0010092997593382713 0.0 0.004157708756213031 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03075961009778056 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10850160289647706 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Isodecyl diphenyl phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0364923185092613 0.0 0.0 0.013446125691128335 0.0652011032016688 0.0 0.0 0.0 0.0 0.0 0.005510951769351685 0.0007683442653972025 0.0 0.41227730575657157 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001178784829044415 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00086772811009543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11252976076423966 0.0 0.00843519520845672 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013507340851345079 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(isopropylphenyl)phosphate 0.017336824319358204 0.0 0.0 0.0 0.011900822904909958 0.0 0.00028769823505265423 0.0012446828957710734 0.00023550942343168496 0.00012721242057551937 0.0 0.0 0.006491796404861707 0.0035308013777180353 0.0 0.04261827516997286 0.03524494245198736 0.0 0.006704213537407223 0.25201596609776766 0.0 0.0 0.0003948475764629809 0.0005634033980502474 0.0 0.1820767590710622 0.0013711156476120597 0.0 0.00037269906876345754 0.0013078728291398291 0.0 0.0 0.016306445092703806 0.010161799166679397 0.0 0.0 0.005059150968136372 0.0 0.0 0.007439041165574023 0.0 0.0 0.020547470326919223 0.012366572371391965 0.0 0.0 0.0 0.0 0.0 0.11995167595915286 0.0 0.01026094596200997 0.0 0.01786181589100149 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000608317212112447 0.0 0.0 0.0 0.002775123852759999 0.0 0.022337923413316342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.020130300717017463 0.0 0.0008059896499933342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014005356003130201 0.0 0.0 0.0 0.0 0.001269692835001307 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003464498339097796 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00042528229197172937 0.49189510336864195 0.0 0.0 0.0 0.0 0.0 0.0 0.02020203411170054 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04494709545887261 0.023628291098764524 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(3,5-xylenyl)phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007044478140253726 0.0 0.0 0.0002832205132579221 0.017255180717532303 0.0 0.01039368614530654 0.0 0.0 0.0 0.0 0.0 0.0 0.001120147364968235 0.0 0.0 0.02821985055455903 0.002035141349922396 0.0 0.0 0.0 0.0 0.0 0.013537886376592546 0.001034607090622358 0.0 0.0 0.033103900497209286 0.0 0.0 0.011398145344254986 0.0 0.0 0.004077602542442501 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002507195110136532 0.0 0.0 0.0 0.0 0.0 0.0 0.06013266056367999 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007368697241257224 0.0 0.10598560335138617 0.0 0.0 0.0 0.0 0.017905289648453022 0.0 0.0 0.004816230209514135 0.0 0.0 0.0 0.0 0.0 0.0 0.03290117830888908 0.0 0.026543403516620035 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009976579317185104 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05756111981021594 0.02800147265875562 0.0 0.0 0.0 0.0 0.0 0.0 0.019720960251282154 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-butoxyethyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026075669353978405 0.0 0.007309237762564258 0.0 0.0 0.045048086733869536 0.0 0.0 0.0 0.0 0.00045797354198693686 0.0 0.001622574630001795 0.0027787652360813904 0.0 0.0 0.0031963526550441994 0.0 0.009904159438859889 0.0 0.0 0.0 0.016816029694061575 0.003802867344178574 0.08190774313427895 0.0 0.0 0.0 0.0 0.012323872024601897 0.0 0.0 0.0 0.0 0.004055388718998794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001108731622471901 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034132145926588564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018223169253269517 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.030799330446004188 0.0 0.0013850990298693185 0.08633455125827726 0.0 0.0 0.0 0.011514896110387548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021876709977648235 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0038404167935102576 0.06874140394468171 0.5586258801148254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008342150525801962 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-chloroethyl) phosphate 0.03505847365096221 0.0 0.0 0.0 0.0 0.0 0.004986670728283551 0.0 0.0 0.0 0.008711940675310073 0.0 0.07289725313517816 0.0 0.0 0.11496649652551245 0.018756730039866863 0.0 0.0 0.0 0.0 0.0 0.007314319831028011 0.0 0.0 0.1246321283053552 0.0 0.0 0.0033090022848059992 0.03677131311651516 0.0 0.0 0.0 0.0 0.0 0.0 0.0003551011664716483 0.0 0.0 0.0 0.0 0.0 4.754870320241507e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0041455484815973494 0.0 0.0 0.0 0.0 0.0 0.0 0.0007974476888047258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02767699662380914 0.0 0.0 0.0 0.0 0.0 0.0 0.0005246957453609428 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1866381821761635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(1-chloro-2-propyl) phosphate 0.013867098455157302 8.497606104772965e-05 0.0 0.0 0.0 0.0 0.0 0.0037359373569747995 0.0 0.0 0.025251815316448253 0.0 0.06795961720357074 0.0 2.2699721529649193e-05 0.0024758312956042494 0.0 0.0 0.0 0.006652594094146269 0.0 0.0 0.0 0.0 0.0 0.0 0.0007503996465135579 0.0 0.009591240079771522 0.03047312529796728 0.0 0.0 0.0015177298655174327 0.016260601651873423 0.0 0.0 0.0 0.006734634300249455 0.0 0.0 0.0 0.0 0.18286563173415651 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000784427173152784 0.0 0.0 0.011092233433176692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.047558386112022656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013519141516981038 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0033848637566186524 0.0 0.0 0.0 0.0 0.0 0.0 0.10566593958628616 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5409762397334477 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tris(2-ethylhexyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04178759188963639 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0814419524658027 0.0 0.0 0.0 0.0 0.0 0.0 0.042103331417775815 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Triphenyl phosphate 0.005152242720121953 0.0 0.0 0.0 0.0 0.0 0.007794024879451712 0.0002516171346736755 0.0 0.0 0.0 0.0 0.021203616106887244 0.0 0.0 0.01812503767514944 0.0 0.0 0.0008246380570121018 0.0 0.0 0.0 0.005607691327656824 0.0004409100962742837 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005321712318465564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009379516016170441 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.055216197560571716 0.0 0.0 0.0 0.0 0.0 0.010979433566661407 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05891445513468689 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02085097593447827 0.001976670583799451 0.0 0.002815378723535805 0.0 0.0 0.012704899713491693 0.0 0.01857154794878471 0.0 0.022080427632120835 0.0 0.0 0.0 0.0 0.010877568068845732 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014498329504234912 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1,2-Benzanthraquinone 0.006202188855057556 0.0 0.0 0.0 0.0 0.0 0.00033069864692092415 0.003620457799590214 0.0 0.0 0.0 0.0 0.0845183044749453 0.01204859508467762 0.0 0.17069287568870659 0.0 0.0 0.0 0.0016698720152779664 0.005869186642444313 0.0 0.0 0.002616049237995262 0.0 0.0 0.0 0.0 0.0005236782288906935 0.0075141242088177735 0.0 0.0 0.036897636936393405 0.0 0.0 0.0 0.0 0.0 0.0 0.00037625028343861303 0.0 0.0 0.008700433108012016 0.0 0.006766559686149426 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001174588614473987 0.10519534969553827 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03905629102420696 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026685865261936535 0.03783942109371337 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03370281685636301 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.034300185995478544 0.08410105636869178 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1,4-Chrysenequinone 0.00644095611077544 5.1339368784555666e-05 0.0 0.0 0.0 0.0 0.000668071110709515 0.0031736151872168833 0.0 0.0 0.0005299945915896417 0.0 0.09040699517498584 0.013170802849852576 1.526770631735227e-05 0.15027318608906956 0.014250347039185804 0.0 0.0 0.002466071420872765 0.005796637389945496 0.0 0.007323136608605607 0.0020395472128488866 0.0 0.004309357990483589 0.002439406716857261 0.0 0.013551010291801755 0.016034012313170077 0.0 0.0 0.03943929457283873 0.00033830130684443885 0.0 0.0 0.0004888583396041577 0.0004045714979619872 0.0 0.012940932130000181 0.0 0.0 0.00349655156054584 0.0 0.018612344490278297 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0025001623796904434 0.1232811684136463 0.0 0.00600114146378718 0.00823561890319427 0.00799399733289506 0.0 0.0 0.0 0.0 0.0 0.013428748046545053 0.0 0.0 0.0 0.0 0.0 0.000892662237413038 0.0 0.013323290229849696 0.0 0.03693105636676772 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014649767201506702 0.0014963524148098276 0.01881285215198656 0.010908707337493113 0.00742655395907651 0.0 0.0 0.0 0.00027971456759060063 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03008360438803795 0.025723036382655187 0.0024058274566363894 0.0 0.0116720536208438 0.0 0.0 0.0 0.0 0.02291099491313893 0.0 0.0015900692305967487 0.0 0.0 0.0 0.0 0.0 0.0 0.0009268589708646231 0.024561009988835855 0.07163560447738195 0.011354212663296363 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Hydroxychrysene 0.00023317993692993346 0.0 0.0 0.0 0.0 0.0 0.008586358573764833 0.0 0.0 0.0 0.0 0.0 0.0003539169631222824 0.0 0.0 0.0027895017396010737 0.0 0.0 0.008167975450337938 0.0 0.0005898832037673154 0.0 0.0146003355552912 0.002854297326942248 0.0 0.0 0.0009595386106798754 0.0 0.0008799742435885522 0.0 0.0 0.0 0.007083269946557079 0.0 0.0 0.0 0.03017832885294055 0.0 0.0004953006049079083 0.0011426756803206302 0.0 0.0 0.0015789356873033603 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001973745843394959 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008447303014429886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009780750102941067 0.0 0.0 0.0 0.0 0.0 0.009605558770410924 0.0 0.0 0.0 0.0 0.002966549417868133 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0027230641883370277 0.10814842409543421 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011379335424191056 0.002325932824575698 0.0 0.0 0.0 0.0 0.0 0.029328404935118173 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.041976720037154275 0.0 0.0 0.0 0.0 0.0 0.0075569782508481155 0.06903451923468487 0.0 0.011129141834830826 0.0 0.0 0.0 0.0 0.08229046399055963 0.05394761073977295 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6610587362108564 0.0 0.0 0.0 -Chlorferone 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00010624994154398392 0.0 0.0004814585137948888 0.0 0.0 0.0013785300586329427 0.5119124308782731 0.0 0.0 0.000701931271074618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014974018356759761 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0214224331786453 0.0 0.0 0.0015703576109149001 0.0 0.0 0.029339648080758264 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003661119547366147 0.0 0.0 0.0 0.0 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0.11666402585956435 0.0 0.0032656715473670336 0.0 0.000410221052748202 0.0 0.01096903348550977 0.0030763550151383856 0.0 0.0 0.000653190532510717 0.0 0.06848945435999589 0.010241461287539284 0.0 0.0 0.029191008449985654 0.008201297999452236 0.0 0.0 0.012131889747750925 0.0 0.0014968412646006544 0.011419483250314869 0.0 0.0 0.014327220925447562 0.0 0.0008054587933844995 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011187547148005104 0.07922960710671739 0.0019138444768516567 0.06261979720183122 0.01049654319772512 0.0008492384249053676 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0024166741020442656 0.0 0.03772106788088609 0.0018755468275066078 0.0 0.0 0.0037649677827892177 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028302317223317216 0.017233562186209535 0.03164674123912944 0.08019204942296 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0031897943876514692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015501614536910999 0.019167726686642635 0.0 0.013084666486904302 0.0 0.0 0.0 0.0 0.007785763654785627 0.0 0.051982279327128435 0.013107129045885834 0.0 0.024470515864514684 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015023814249614825 0.0 0.0 0.0 0.0 0.0 0.0029861610105958087 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Dimethachlor 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00011019716774166512 0.0 0.0 0.0 0.0 0.0 0.030893414963084974 6.969466795245012e-05 0.008795664256636698 0.08667043485471049 0.0 0.0 0.0020093287899428424 0.0 0.0 0.00602465529918774 0.000995828108361028 0.0 0.0 0.0008214481666721269 0.0 0.0 0.0 0.0 0.0 0.024856800213240684 0.003853437659026724 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01549276285311995 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.056305430907240044 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.17556169490310775 0.0 0.0024710208727315767 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.034210786057014456 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.9046302361414542 0.04121802101148875 0.006396466543165472 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02948906233911433 0.0 0.0 0.0 0.008110884897273669 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Alachlor 0.00914223705868396 0.0 0.0 0.0 0.0 0.0 0.010012225001402185 0.0006773318927918642 0.0 0.0 0.0 0.0 0.015461838607587665 0.011771377888834348 6.186468767375499e-05 0.0191370006740808 0.0 0.0 0.0 0.0007383652261624099 0.015351698841712622 0.0 0.42896348416397373 0.0 0.0 0.0 0.000592998807810616 0.5400260886224932 0.0959171725994289 0.023463723145862585 0.0 0.0 0.036028042742085084 0.03862827981524933 0.0 0.0 0.0 0.0 0.0 0.005099308987413545 0.0 0.0 0.022202133321421843 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015595597140728057 0.029009376272057588 0.0005991195126581894 0.0 0.0 0.0026522441990533127 0.0 0.0 0.0 0.0 0.0 0.029240940825359694 0.0 0.0 0.0 0.0 0.0 0.003981533963107516 0.0 0.21520042887295318 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06641923244968136 0.016433086546593517 0.035610288690883715 0.0008273470583628496 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028678498494625997 0.0 0.0 0.0 0.0 0.15238339539166043 0.0 0.0 0.0024813185891282997 0.06855041801405871 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012234574501760293 0.12703814787994178 0.01782350482816109 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.15874847784554233 0.0 0.0 0.0 0.0 0.025129861651192593 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019645165601454455 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Chlorpyrifos 0.24396984600786706 0.0 0.0 0.0 0.0 0.0 0.0 0.0005736785039388046 0.0 0.0 0.0005300016057586347 0.4397606890447882 0.0 0.0 3.422870868631379e-05 0.0 0.011562518233668294 0.0 0.06262289780788997 0.0 0.0029378686720459694 0.0 0.0009157586868059224 0.0 0.0 0.00029462869336455556 0.0 0.0 0.00020130721612653265 0.03904824698958968 0.0 0.0 0.0 0.0 0.00020022665493851658 0.0 0.0 0.020135458334171723 0.001616299237112954 0.0 0.0 0.0 6.71311070206746e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01739721283651624 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.016753168395531922 0.03907957409769577 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002405886146386118 0.0013299797359977326 0.0 0.0 0.0 0.10748498594516559 0.08773935144928952 0.0 0.10699966329717304 0.0 0.0 0.0 0.0017002354581889451 0.0 0.0 0.0 0.0 0.0 0.00019352340182473356 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008242885646362627 0.0 0.0 0.0 0.0 0.004443012685900955 0.0 0.04739284116300935 0.0 0.0 0.0 0.006432739684278492 0.0 0.0 0.0 0.0 0.011354362929671227 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009953576549126314 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.0 0.0004378479147647424 0.0 0.02749794988415833 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1254680075232711 0.0 0.008458760177429237 0.19677107734302984 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009005147117938978 0.0 0.0 0.0 0.0 0.0 0.0007720279001416588 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07390191686292628 0.0 0.0 0.0 0.009651782683279233 0.0 0.0 0.0 0.0 0.0 0.0 0.011751496549518473 0.0 0.034220851644091645 0.0 0.01375820347200751 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06370208009014872 0.0 0.0 0.0 0.027765054892850277 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Malathion 0.001655481526669683 0.0 0.0 0.0 0.0 0.0 0.0 7.570597447720975e-05 0.0 0.0 0.02350965086382166 0.0 0.0010677781222155744 0.0 0.0 0.01055945651277446 0.0 0.0 0.0082640842747001 0.0002560367713675395 0.008651672656578869 0.0 0.0 0.0004230557887569218 0.0 0.0 0.0 0.0 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0.0 0.0 0.0018142188344127126 0.0 0.09538297036395202 0.0006714030440999494 0.10518320930674245 0.00036482352339739087 0.0 0.0 0.0 0.010143299004536354 0.014035822076980975 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02879644590350356 0.0 9.645881526845465e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014609127522020102 0.17854614869895546 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5055869356886824 0.0 0.0029865665059811515 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01165506455617012 0.30377465445066887 0.0020556175937478703 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0056085332179397545 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004995408555773509 0.0 0.0007541906550153562 0.0 0.0 0.0 0.0 0.0 0.0 0.24187688449225425 0.021261613207179883 0.013860353517636384 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00980311313246336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011099859968193593 0.0 0.0 0.0 -Metolachlor 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002817683884236404 0.0 0.0 0.0018881765730393524 0.0 0.0 0.0 0.00012215727929311936 0.005062321779355347 0.0 0.0 0.0 0.0 0.0007851453749420858 0.0 0.016791336499388878 0.00017643497724994015 0.0 0.0 0.0 0.017974870142248137 0.8624580271763471 0.0 0.0 0.0 0.013337749423017072 0.01728388663592782 0.0 0.0 0.0 0.0 0.0 0.00921214861849555 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0167126583457118 0.0 0.00026080275197388423 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12033850422276841 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04914436597901358 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009169526346374182 0.012816364169487303 0.0158896710825849 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04291932313472264 0.0 0.0 0.0 0.0 0.046157300367774726 0.0 0.0 0.0 0.012075679551719936 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015572341187685756 0.06143140023468639 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0.15617990609195467 0.003713817398680917 0.0 0.0024285097512695003 0.0 0.0 0.01222539479489481 0.0 0.0016866514731885961 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007581389382383931 0.009033510086384441 0.0005604557012206063 0.0 0.0 0.13021552588696522 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002075897899773187 0.0 0.2992502205732991 0.0 0.005999965303771541 0.0 0.0 0.0 0.0 0.0 0.023971836171767517 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.033994790409216026 0.05401015236910803 0.06640939036187793 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009246327428515047 0.0 0.0 0.014250176736058542 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005068280325051255 0.0 0.0 0.0616381434433297 0.0 0.0 0.002532453794694557 0.048600879190875336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12944490705923895 0.11415049211688426 0.021290786264991507 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06266236998610736 0.0 0.0 0.0 0.019694300644547177 0.0 0.0 0.0 0.0 0.0 0.0 0.0010187855115248638 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Phosmet 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005278539209380594 0.0 0.0 0.0 0.0002088838265507805 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.7848313885767589 0.00020049147434829162 0.02124665483767097 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005010848638636194 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01383619605277346 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0421273694839588 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05053894577708564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011308352516407456 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04356363282883475 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Terbufos 0.0 0.0 0.0 0.0 0.0 0.0 0.0007712857198328202 0.000740231340383545 0.0 0.0 0.004982907908699098 0.40066830410960025 0.0 0.0 0.0 0.0 0.0 0.0 0.08080384965580394 0.0 0.0016438285436523657 0.0 0.025862856796528486 0.0 0.0 0.0 0.003103210764055929 0.0 0.002966704397957175 0.0 0.0 0.0 0.009106482182124873 0.00459600259040395 0.02107515603184432 0.0 0.0 0.0514433460836825 0.0 0.0 0.0 0.0 0.005106381510922402 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5400938382277265 0.005641618470985879 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018441294637196236 0.0 0.0 0.04793144077958739 0.0 0.0 0.0 0.021101740591591586 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10675013853876268 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03267911352079317 0.0 0.0 0.0 -Terbutylazine 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0.0 0.0780670686346418 0.0019799149650261663 0.0023810808413624743 0.039819899857087296 0.02856155780921121 0.013163526477152666 0.0 0.0 0.0 0.022044969198624084 0.0 0.004103811718477948 0.0 0.0 0.013119458391209485 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007024978365271509 0.0 0.010433015014389537 0.0 0.0010239891112392445 0.0 0.017505615656758827 0.04939663242157687 0.0 0.0 0.0 0.018779317752006416 0.0 0.02119164097141927 0.0 0.0 0.0 0.0018747333968972158 0.011368122189024795 0.015315640328612455 0.042122818035483636 0.006990025910330757 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.022658274141290694 0.0 0.0 0.0 0.0 0.0 0.042578979927400055 0.0 0.0 0.0 0.02395196228481612 0.009142048492028045 0.0 0.0 0.0 0.0 0.007596489095240589 0.0010540433870295126 0.0 0.0 0.0 0.007146758667248566 0.0 0.0 0.0 0.0 0.0 0.0 0.0448616687897371 0.0 0.0 0.0 -Pyridaben 0.008753529897342495 0.011168624908917497 0.0 0.0 0.0 0.0 0.0 0.002385834627140063 0.0 0.0 0.0 0.0 0.0 0.0 1.851130016400086e-05 0.014250981850502602 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011059761299588284 0.008856937340809405 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005343829430312482 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.035416372517655254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10281138418624142 0.0 0.004158697085259634 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0141945915130541 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0061505578877961535 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.7076048326997509 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014142063698697737 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013650517384695809 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Thiabendazole 0.023613199119200068 1.2724782539113136e-05 0.0 0.0 0.0 0.0 0.0 0.011496305323503507 0.0 0.0 0.0 0.0 0.03178207034832759 0.018993196543165277 0.0 0.007467437159502432 0.0 0.0 0.0 0.011099185093488312 0.0070955859846887 0.0 0.002698729830679083 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0137551383547101 0.0 0.0 0.0 0.0 0.003525859486847646 0.0 0.0 0.0 0.0 8.831523763678836e-05 0.0 8.17443502261663e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002617536739780007 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.032213278655027974 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08948600023050816 0.0 0.0 0.0 0.009223666253116082 0.0 0.0 0.0 0.0 0.0 0.0 0.01078053701768801 0.0 0.0 0.0 0.015650567039288597 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07713527058038447 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tricyclazole 0.0 2.641205225058982e-05 0.0 0.0 0.0 0.0 0.015212146016154839 0.0 0.0 0.0 0.0 0.0 0.00024153515682106552 0.0 0.0 0.004944042855108381 0.14971650595246466 0.0 0.0 0.0 0.000168987375815423 0.0 0.0 0.00046040863919584246 0.0 0.0 0.0023915810178524134 0.0 0.2784034085908503 0.09190443745515942 0.0 0.0 0.026189612062489487 0.0 0.0 0.0 0.03501553208711324 0.001517400707732865 0.0016628697660722442 0.0018702029191447003 0.0 0.0 0.003935383710603171 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005838451563431016 0.0 0.0 0.0 0.030343140200322593 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009634291677766027 0.0 0.0 0.01428128741190985 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006168121000945939 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02202486055163965 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.027760009840828295 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08860736210712175 0.009659167424973058 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04228594523221549 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Simetryn 0.005008116816972237 0.0 0.0 5.789638598087858e-06 0.0 0.0 0.00019963980718181527 7.709199370224894e-05 0.0 0.0 0.0 0.0 0.0001514423604085942 0.0 0.0 0.03897340969720606 0.0 0.0 0.0 0.007444536879122683 0.03151517701775516 0.0 0.031249764049793034 0.011844767177645066 0.0 0.0 0.0 0.0 0.0040807415319709635 0.0 0.0 0.0 0.01157420857057352 0.015738759798826676 0.0 0.0 0.0006961163949510054 0.003242116677778758 0.0 0.0 0.0 0.0 0.011775867769671959 0.0 0.00027961120224194035 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0510199701479301 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0010980614265385163 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0030575246283960893 0.007643729299388229 0.0016566828192349115 0.004426410169360312 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004334656803870488 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01722379138206669 0.0 0.0 0.0 0.0 0.03546270396462503 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12415772741148162 0.0 0.0 0.0 -Sulfentrazone 0.08333019399048007 0.0 0.0 0.0 0.05393598836706973 0.0 0.004492405236998432 4.7415364561004654e-05 0.0 0.0 0.0 0.016884581240581648 0.0 0.0 0.0 0.005400284153406738 0.0 0.0 0.021356767214329848 0.0005268985707348724 0.0025988147109389714 0.0 0.012698552103584506 0.0 0.0 0.0 0.0 0.0 0.0 0.008727385465972917 0.0 0.0 0.011002638095957798 0.004987121544217682 0.020954490721718812 0.0 0.013882495074124474 0.006396982665665958 0.0 0.011821487780429832 0.0 0.0 0.005746594261366047 0.0 0.00015628993727193812 0.0 0.0 0.0 0.0 0.0 0.0 0.04650386502380178 0.0 0.0 0.0 0.0 0.01328831210377109 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004792761856800799 0.007232700296140895 0.05280289126664931 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.3401028195780702 0.0 0.0052269413908140015 0.012324507548270386 0.0013286352879678146 0.0 0.0 0.0 0.0 0.0429840962898236 0.0 0.0 0.0 0.0 0.0014970304107869703 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015327949515328702 0.0 0.012698050491577914 0.005917974425564369 0.0 0.0 0.0 0.0 0.015795585905255784 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06474486739584563 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Terbutryn 0.0017624868035326677 0.0 0.0 0.0 0.0 0.0 0.0013129935710075556 5.6061458107361437e-05 0.0 0.00011700244153764747 0.016903820241573227 0.0 0.034042190714564144 0.00700005892269101 0.0 0.018881606398744956 0.0 0.0 0.0 0.001301737506028262 0.04969064433279495 0.0 0.03253645467107995 9.744103536690736e-05 0.0 0.007892609662883606 0.0 0.0 0.03674543395264088 0.0 0.0 0.0 0.0 0.018603934016114994 0.0 0.0 0.00046113487564726773 0.0035473290029503514 0.0 0.0007699347617168581 0.0 0.0 0.0 0.0 0.00015274052712020705 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02263902519628286 0.045356757854795045 0.014641044149500574 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07455772885346723 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008796689956052671 0.004367023225851687 0.0 0.007787843579111185 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018751990159237696 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04941071977995935 0.12610906960127521 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6012657870951451 0.0 0.0 0.0 -Bitertanol_isomer1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005062697449892218 0.0 0.0 0.0 0.0 0.004567095815412693 0.0 0.0 0.028611279770442703 0.0 0.0 0.0 0.0 0.0 0.0 0.06323918386311353 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006578862201061838 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008069391219700675 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010052045667726753 0.0 0.0 0.0 0.049814615617923934 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005711084414691664 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Bitertanol_isomer2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000540137175506946 0.0 0.0001262404000868678 0.0 0.0 0.004915576423287759 0.0 0.0 0.03171423244154458 0.0 0.0 0.0 0.0 0.0 0.0 0.06209819084739158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011035087817884695 0.0 0.0 0.0014210432307430576 0.0 0.0 0.0 0.0 0.0003239852086921073 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008742360268391446 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009564004982282071 0.0 0.0 0.01457574410113186 0.0 0.0 0.0 0.06258707210982759 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006413221592440133 0.0 0.0 0.0 0.0 0.017485714922157183 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Bromuconazole_isomer1 0.0032939170720213606 0.0 0.0 0.0 0.0 0.0 0.0 0.0002679778337992487 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029755497431458275 0.0 0.0 0.001081656181652409 0.0008273049337394455 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002369597481115511 0.0 0.0 0.0 0.0035148164227193565 0.004142390195305652 0.0 0.0 0.0025628700088875024 0.0 0.0 0.0 0.0 0.017268713163367946 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010281792145962252 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6877025703463037 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001383159987783278 0.0 0.0 0.0 0.0 0.0 0.024813193630140323 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00729674692879202 0.0 0.0 0.0 0.019448106936945216 0.0 0.0 0.0 0.006316632770618849 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Bromuconazole_isomer2 0.005642136859328342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005246748849650824 0.0 0.0 0.0023728662881652477 0.0008662285425131077 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000730212760990235 0.002724469525565296 0.0 0.0 0.0 0.0031081118338883973 0.0034348568644528704 0.0 0.0 0.0025901477115779837 0.0 0.0005246404053783791 0.0 0.0 0.017848542369718494 0.0 0.00040428944861547496 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016378370302306154 0.0 0.0 0.007859004003743333 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.7127828451721376 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013187543367429557 0.0 0.0 0.0 0.0 0.0 0.02055072516402983 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007676005365088155 0.0 0.0 0.0 0.01686334834161496 0.0 0.0 0.0 0.006588266178951882 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Cyproconazole_isomer1 0.058650422609794126 0.0 0.0 0.0 0.0 0.0 0.0 0.00012004867804733432 0.0 0.0 0.008007709568320975 0.0 0.0 0.0 0.0 0.021031122481215102 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004485094317234239 0.0 0.0 0.003041518560007155 0.0 0.0 0.0 0.009277938241602095 0.007066989525954667 0.015050966637582177 0.0 0.0 0.0026923606302799146 0.0 0.05677212457552224 0.0 0.0 6.213222534140192e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012197181772050456 0.0 0.008319993857305374 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008561641773218541 0.0009476646054639966 0.0 0.01687027102100835 0.0 0.0 0.0 0.007773209287466625 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05204256361390328 0.0 0.0 0.0 0.0 0.05093247894430853 0.0 0.0 0.0 0.0057426728523691266 0.17155125510228614 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Cyproconazole_isomer2 0.04530407807318936 0.0 0.0 0.0 0.0 0.0 0.0 0.00013737723683818594 0.0 0.0 0.008641149782851618 0.0 0.0 0.0 0.0 0.02299828025634606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0032821142200659954 0.0 0.0 0.0 0.006018820894586151 0.005020000847148033 0.011645999553185144 0.0 0.0 0.0019189084729914377 0.0 0.06073918848711985 0.0 0.0 9.742871342602246e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013001538283898764 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008779596382985681 0.0010766995130832204 0.0 0.018033908630986042 0.0 0.0 0.0 0.007953594810267018 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.039930687598538545 0.0 0.0 0.0 0.0 0.043607740272177786 0.0 0.0 0.0 0.006253569414542353 0.18512161038401204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Diclobutrazol 0.006749005136662374 1.634569601560741e-05 0.0 0.0 0.0 0.0 0.0 0.0019597284669049314 0.0 0.0 0.001483127438234975 0.0 0.0683148572016973 0.0 0.0 0.022694827492157885 0.0 0.0 0.0033647589446426426 0.0016249606267106469 0.00037217862683401425 0.0 0.0005915352431150864 0.0 0.0 0.0009720577582164673 0.0 0.024566377457745394 0.000876684942502228 0.06070879833422619 0.0 0.0 0.0024232487872850885 0.03415294920318295 0.0 0.0 0.0016019644129209793 0.06345631647539333 0.0 0.009413399033594434 0.0 0.0 0.016871054006094684 0.0 0.04111023920623557 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010414871182827795 0.0 0.011052986798908291 0.013077554870605267 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02982763711057866 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002058375622311634 0.0 0.0010579864707436185 0.0 0.0 0.0 0.0 0.03890507721477019 0.0030548823126363145 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011049372983482396 0.0 0.0 0.0 0.0 0.0 0.008559689048403627 0.0 0.08613993800728442 0.000975977494875489 0.0 0.0 0.0 0.12259983041141137 0.0 0.0 0.0 0.0 0.0 0.031773426762678685 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Difenoconazole_isomer1 0.034393609770280956 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06584178642967589 0.0024846731490655288 0.0 0.0015257284094361172 0.0003726398757612421 0.0 0.0 0.00010043248602764862 0.0003522949203592343 0.0 0.0 0.0005863593772361439 0.0 0.0 0.0 0.0 0.0009148398908894951 0.0 0.0 0.0 0.004567406790864921 0.0 0.0 0.0 0.0 0.0 0.0005395220049012713 0.0006572905827634303 0.0 0.0 0.00966795592656897 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020519480486741555 0.0 0.0 0.013593485783910274 0.0 0.014565160296184258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03873768767929716 0.0 0.0 0.0 0.0 0.02546148101538814 0.0 0.023326540928428674 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006157791457313977 0.0018095831934316425 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.3935774707401791 0.0 0.0 0.0 0.0 0.0 0.0 0.007062387944139148 0.0 0.0 0.0 0.0019406061437688736 0.011387153790613315 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Difenoconazole_isomer2 0.03553284820744857 0.0 0.0 0.0 0.0 0.0 5.1327413443271675e-05 0.000406969518547136 0.0 0.0 0.0 0.0 0.06684912899520201 0.002533960551001541 1.1963690848527908e-05 0.0021978600975749076 0.0 0.0 0.0 0.0001263592617523021 0.0003784029122307911 0.0 0.0 0.0004801317780190708 0.0 0.0 0.0 0.0 0.00043602671850870376 0.003021571746245114 0.0 0.0 0.0048889734430146315 0.0005520190887123044 0.0 0.0 0.0 0.0 0.0010336890139028495 0.0003132747694575929 0.0 0.0 0.012016453644988738 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009779899008818078 0.0 0.0 0.015009572036051442 0.0 0.018314523826280182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03444240873058357 0.0 0.0 0.0 0.0021306195964199207 0.010254031872114603 0.00468129914026379 0.025875484367866998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008863934394284425 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00706791250555397 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005873019527038168 0.0 0.0 0.43317358996336175 0.0 0.0 0.0 0.0 0.0 0.0 0.007559497203634706 0.0 0.0 0.0 0.0 0.01224490499904296 0.0 0.0005917939121519114 0.005983322942997776 0.0 0.007886471196693511 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0071281789540816815 0.0 0.0 -Diniconazole 0.007577679208815578 0.0 0.0 0.0 0.0 0.0 0.09976910337228515 0.00024323276858428006 0.0 0.0 0.0005706825133263163 0.001034152800146613 0.0002590516881403102 0.03339678999824446 0.0 0.014390093358879405 0.012157103738035172 0.0 0.01759383298512529 0.0 0.0 0.0 0.019743449836645784 0.0 0.0 0.0 0.0 0.0 0.000706120186353746 0.005598160169365437 0.0 0.0 0.0 0.009737789608741346 0.0 0.0 0.010732139256338966 0.027603303513824097 0.0 0.000905953884917886 0.0 0.0 0.01603312617662879 0.0 0.018631098924529237 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002828232071316694 0.014546506730781445 0.0030777821123531487 0.014574153951830718 0.060746326336803914 0.0 0.0 0.0 0.0 0.0 0.0 0.009099739764800236 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03078260350155014 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008960794896775105 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04072120749849469 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005260298253443911 0.0 0.0 0.0008385927445891429 0.0 0.0 0.027240815718816733 0.0 0.015034378530765183 0.0 0.0 0.0 0.0 0.08810828784278396 0.0 0.0 0.0 0.0 0.0 0.012225880645491948 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014888960272674844 0.0 0.0 0.0 -Epoxiconazole 0.009308808494746615 0.0 0.0 0.0 0.0 0.0 0.011901362630771458 7.117087928158518e-05 0.0 0.0011599493799684054 0.014211161359137041 0.0 0.00012516636701213549 0.0 2.4701084366548266e-05 0.040368006149599144 0.03845344161212976 0.0 0.0731322591648822 0.0017091172980699507 0.0017080974988761088 0.0 0.03120202107509361 0.0015774393628961358 0.0 0.009963752787712546 0.0038185134001360115 0.0 0.02759961181145859 0.0033137809234853634 0.0 0.0 0.051940775949629946 0.0638201670287203 0.0 0.0 0.0013483730207916303 0.0 0.0013036447477938755 0.011515867391595812 0.0 0.0 0.006356429049962469 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0022443077198240156 0.005110295262005487 0.0 0.2557235415238599 0.0 0.04907887536938287 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008535876423928294 0.0 0.014731022225334445 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019948464982392142 0.0 0.008406010948570809 0.031033456403073898 0.003643911796098439 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00202816330697133 0.0 0.0 0.027813794001565615 0.0 0.0 0.002432727458665571 0.0 0.0 0.11431527796038163 0.0 0.0 0.0 0.0 0.0776469531084008 0.0 0.0346739321208842 0.002540035017695405 0.028773602959223585 0.07991385800166734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.023974973969687 0.0 0.0 0.0 0.055240355567981334 0.0 0.0 0.0 0.0 0.0 0.0 0.004654134039040545 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Etoxazole 0.023720046232185085 0.00269016314610127 0.0 0.0005772824603227264 0.0036503510639788552 0.0 0.010912344367537755 0.033922401669719486 0.0 0.0 0.0 0.0 0.034993401703276035 0.13412459666719054 0.0001182726507160476 0.0077346457779243075 0.036352159252717835 0.0 0.0010423537388096812 0.003694515061470309 0.0011948822474160015 0.0 0.08708923857524925 0.0004201376556416624 0.0 0.0 0.0011990594521056942 0.06167001734461428 0.024236521994283347 0.10699856708932647 0.0 0.0 0.01787985437113043 0.023318760780587835 0.0 0.0 0.00759394674827298 0.008899422428140681 0.016016513635805744 0.0010845250598671998 0.0 0.0 0.004663023434301413 0.0 0.29923323901373466 0.0 0.0 0.0 0.0 0.0020721640382357423 0.0 0.0027347269015211 0.0 0.010867321539424681 0.028675451457317723 0.016429340981834663 0.0 0.0 0.0 0.0 0.0 0.014537827585271156 0.0 0.015780123045826006 0.0 0.0 0.0 0.026196508350018743 0.0 0.0 0.05922738876187082 0.06835099807872327 0.024781892320788913 0.0 0.010970381159214648 0.0 0.0 0.016975316149510575 0.0578126950183315 0.0 0.0 0.0 0.0 0.0 0.0 0.03477233170046493 0.0 0.0 0.008579340270293672 0.0 0.0 0.0 0.027350481173969102 0.0361231449487175 0.0 0.0 0.0 0.0017158468756968482 0.0020877199418535344 0.0 0.0 0.0 0.0 0.0 0.0 0.01635292868432852 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011604294437344432 0.012021438998139377 0.01898096885545944 0.0 0.019532469273707654 0.007259450733066536 0.0 0.005594762257630243 0.0014786541090777235 0.061508729385869716 0.0 0.06895910546213707 0.0 0.03295371156467614 0.0 0.030508482180453895 0.020675094104225016 0.0 0.01541131807183037 0.005466706851318797 0.0032531939435338606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10279098091801024 0.0 0.0 0.0 0.0 0.006257511734993743 0.0 0.0 0.0 0.036009205686412596 0.0 0.0 0.0 0.0 0.0 0.0020124101747012444 0.005774805092838428 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Fenarimol 0.08860129355809272 2.268325158316996e-05 0.0 0.00031260547005574534 0.0 0.0 0.010745297393538442 0.0 0.0 0.0003268563508764579 0.0 0.0 0.00020414282651496393 0.010815453221838774 0.0 0.03802241479319199 0.0015358408659798001 0.0 0.0 0.0015632694955629107 0.07536401412528752 0.0 0.019639913555641507 0.0 0.0 0.1335275862204626 0.0 0.011459604680557338 0.0011472033742538827 0.0012278382569787037 0.0 0.0 0.00045135198799544263 0.0 0.030156171571702403 0.0 0.1004746937343432 0.027133194152001355 0.0 0.014435928158157052 0.0 0.0 0.0 0.0 0.0014892776557028525 0.0 0.0 0.0 0.0 0.0 0.0 0.004985615480857819 0.0 0.0025731297341482573 0.014132370421501688 0.0 0.0 0.0 0.0006313384239476391 0.0 0.0 0.0 0.0 0.003654397686737273 0.0 0.0 0.0 0.0 0.019559189327959137 0.0 0.0 0.0 0.0 0.0 0.08194565218495824 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0003986285304198044 0.0 0.0 0.00410856817794061 0.0 0.0 0.0 0.05861798543107652 0.0 0.007586661968258126 0.0 0.0 0.005795308126530632 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021181657726595344 0.0 0.0 0.07342701219601427 0.0 0.0 0.0 0.0 0.07182516856457005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0111265213901227 0.0 0.0 0.0 0.26897860719787725 0.0 0.0 0.0 0.0 0.0 0.0 0.002143303682343947 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Fluquinconazole 0.0005645134616250227 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000805340518526738 0.0 0.0 2.282105378544448e-05 0.00228127384485746 0.010212902828129792 0.0 0.0 0.0 0.0 0.0 0.0007543859995935033 0.0 0.0 0.0 0.0 0.0 0.012403329093712797 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0029670755224049917 0.0 0.0 0.0008375324935550936 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002614632266031067 0.00229474639980973 0.03823049615907745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013240250689634055 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011624077398420586 0.0 0.0 0.0 0.0 0.0 0.0 0.007314046396127173 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00643355074185592 0.0 0.0 0.0 0.0 0.0 0.012116144407982877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018528976620335653 0.004613224697818782 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Flusilazole 0.003221383186923877 0.0 0.0 0.0 0.0 0.0 0.07476824588734902 0.0009033079706694823 0.0 0.00026950337948140874 0.0 0.0 0.0 0.0 0.0 0.040588541334889545 0.005855792951729402 0.0 0.0 0.0003355227527471397 0.016846856681078968 0.0 0.017331619043559506 0.0 0.0 0.037009830942125316 0.0 0.0 0.0007929218911803405 0.0015135683007885153 0.0 0.0 0.0 0.01128295775707042 0.0 0.0 0.0 0.0 0.0007394534523767894 0.003427894439544161 0.0 0.0 0.00018244877709917918 0.0 0.022283592241181257 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017784910163641918 0.032708411942149976 0.03893364378056728 0.0 0.0 0.0005407308446171053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017742979338482644 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005324487920657594 0.0 0.0 0.007349423104892901 0.0 0.0 0.0 0.0 0.02775716161826358 0.01686499575088475 0.0 0.0 0.0412422801780646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00870297266261172 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Flutriafol 0.0 0.0 0.0 0.0 0.0 0.0 0.004335868331576527 0.0005351072515116822 0.0 0.00011431610236156849 0.0 0.0 0.0009485640071218939 0.0 0.0 0.0512697026643323 0.0 0.0 0.0 0.0004913076527677151 0.08605771400036595 0.0 0.011775752921429471 0.0035982121780095576 0.0 0.0 0.0 0.0 0.0 0.041556548327102746 0.0 0.0 0.0 0.0 0.0 0.0 0.0030210420931724075 0.0 0.0014339253604311476 0.0 0.0 0.0 0.0 0.0 0.0017210438596665322 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014644873671163334 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009326889812584907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009434868612914269 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0025145727632332015 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Hexaconazole 0.09778494005177629 0.0 0.0 0.0 0.0 0.0 0.010340561432026506 0.00013006607239124236 0.0 0.0 0.0018028247516177391 0.0009641337826456537 0.0 0.008922083943309782 0.0 0.035816342495358956 0.0 0.0 0.017952676035556156 0.0001614109707256177 0.0 0.0 0.0338205189184752 0.0004181712107071508 0.0 0.0 0.0 0.008403861470992993 0.001010660375962489 0.02071789002183226 0.0 0.0 0.0016515817592687061 0.00037443704855508186 0.0 0.0 0.01103155083699031 0.028466930725462573 0.0012248228282774132 0.0 0.0 0.0 0.03269094187583353 0.0 0.0006193591184464215 0.0 0.0 0.0 0.0 0.0 0.0 0.014417028374259684 0.0 0.0 0.010402721500510604 0.0014549943487311605 0.006233682167196758 0.016358925407268403 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11095495942696747 0.14622264918601358 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009047130929418889 0.0 0.004066835236801953 0.0 0.0 0.0 0.012633504306871051 0.0 0.0023794128308979932 0.0 0.0 0.0020447389838624207 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02905598248228246 0.0 0.0 0.0 0.0 0.0 0.001295752977465807 0.03338145610879922 0.0 0.0008300341231476957 0.0 0.0 0.0 0.0 0.026203125205112004 0.0 0.0 0.0 0.0 0.03862238586836457 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009915742259617484 0.0 0.0 0.0 -Nuarimol 0.10062819583123911 0.00020516330777437607 0.0 0.0 0.0 0.0 0.00990676319585094 0.0003784958501623121 0.0 0.00040880163863122546 0.0016398474100997459 0.0 0.29362100419310133 0.009981094348930806 1.280615201674627e-05 0.02057242300738846 0.010894608853701032 0.0 0.0 0.000242971766201594 0.01838772610827896 0.0 0.017649055497213864 0.00201516805962681 0.0 0.0003311277628154748 0.0 0.0 0.0016475666630568465 0.003370717221379523 0.0 0.0 0.010006972145608684 0.0036007382945847195 0.019696802795384813 0.0 0.03203296998001714 0.02713416623974538 0.0 0.01356024071529105 0.0 0.0 0.005720558604180813 0.0 0.03937885070342483 0.0 0.0 0.0 0.0 0.0 0.0 0.0028998701336817893 0.0 0.0034191690452419353 0.018202317238476092 0.0668892328802477 0.0 0.0 0.008713814864220818 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011266836798818961 0.0 0.09279375494042848 0.0 0.0 0.0 0.0041950519573105615 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0067760068091207775 0.007408813647792989 0.0026221155005913322 0.0 0.0 0.0 0.0 0.06688256102569397 0.0495881502330949 0.0016169295228900217 0.0 0.0 0.023602113541665123 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01188896690062692 0.0 0.005163406688420098 0.0 0.049521680245562666 0.0 0.0 0.0 0.0 0.042139889354378963 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.3045864459556905 0.0 0.0 0.0 0.0 0.0 0.0 0.0006168054543831089 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Paclobutrazol 0.0008776611520741414 0.0 0.0 0.0 0.010754820348646943 0.0 0.0 0.0018052737410630927 0.0 0.0 0.02169663271445868 0.0 0.005773960989707825 0.0 2.772427284304807e-05 0.01813165856891061 0.0041288944615745825 0.0 0.00141399165517873 0.0 0.0026014757428617463 0.0 0.0017916481995714074 0.0 0.0 0.0 0.0 0.0 0.008240897166369264 0.0017583552939158793 0.0 0.0 0.011490649054517523 0.016980135683591982 0.0 0.0 0.02384582464714922 0.0014704582872631235 0.0 0.0 0.0 0.0 0.07633584759020329 0.0 0.0009962235082647463 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019658792800418604 0.0 0.08248145272632912 0.0 0.008120670353894011 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.07232447511102415 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01162611500191993 0.0 0.0 0.00457225955817817 0.0 0.0 0.0 0.04872473912546141 0.0 0.005461358731087553 0.0 0.0 0.22688348126343952 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.022332941147456885 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003101082768504268 0.0 0.0 0.035684414232098914 0.0 0.0 0.0 0.0 0.020592612243090606 0.0 0.0 0.0 0.01782261623530638 0.46481263361292713 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019569494595576005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Penconazole 0.00012404200989490533 0.0 0.0 0.0 0.0 0.0 0.017407304487324523 0.00039947796408749763 0.0 0.0 0.0007708016302564415 0.0 0.018106036337563785 0.0 0.0 0.0036951906662049893 0.0020877392417595077 0.0 0.0 0.0002843870851176565 0.0 0.0 0.03464730737249995 0.0 0.0 0.013014700578032126 0.0 0.03299301749838677 0.0005629885059900461 0.07836476567926474 0.0 0.0 0.0 0.005792254700616276 0.0 0.0 0.0007451658788848439 0.07929432826473884 0.0 0.0 0.0 0.0 0.010771877452492655 0.0 0.019158433995395796 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009730229379049129 0.0 0.006508150398709893 0.014048757919571893 0.0023856547376691797 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0063214520420599215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015121662846663503 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.015259731058496715 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005200996608765198 0.016513084793746177 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06076394761392235 0.0 0.0 0.0 0.0 0.0 0.008221512000108405 0.0 0.0 0.0 -Propiconazole_isomer1 0.008486303196419517 3.944681131588649e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0001740124974411511 0.0 0.0 0.0 0.0 0.0 0.0034979680940363566 0.03154891561757278 0.0 0.0 0.0002545425720232388 0.0 0.0 0.003890422030983053 0.0 0.0 0.010423433269858116 0.0 0.0 0.0 0.00274176835042521 0.0 0.0 0.010828925688614082 0.0 0.0 0.0 0.15730702340481717 0.003490263393056365 0.0 0.0033842126375736485 0.0 0.0 0.06136143800289672 0.0 0.008231354950735285 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008675849557059955 0.011954551647536487 0.02000822818683006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5778265021292127 0.0 0.0 0.03772324008103951 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021171292603521827 0.0 0.003320890333219522 0.0 0.0 0.0 0.010400682861347795 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0777273594435683 0.002281214494806676 0.0 0.0 0.0 0.0 0.0 0.0 0.0016776530900332726 0.08401924055537834 0.0017627412124183496 0.0005480164983333575 0.0 0.0 0.0 0.0 0.029714691309691045 0.0 0.0 0.007838877876356442 0.0 0.005361210487526346 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004013611015564392 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Propiconazole_isomer2 0.002921727174083364 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020800128750877163 0.03217387616488496 0.0 0.0 0.0007865897399740951 0.0 0.0 0.0009530130472601779 0.0 0.0 0.0 0.0 0.0 0.0 0.004072363620047545 0.0 0.0 0.016274882105929502 0.0 0.0 0.0 0.23078873703614222 0.004358166544689607 0.0 0.0 0.0 0.0 0.010413409376215724 0.0 0.0001101738113966205 0.0 0.0 0.0 0.0 0.0 0.0 0.000987786286947771 0.0 0.0 0.0 0.0 0.012115300952290678 0.011287325743178284 0.0007423577748151037 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6335417442437353 0.0 0.0 0.03847558633399148 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018657156362581748 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08836655898880823 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018222707927888555 0.0 0.00053537667852178 0.0 0.0 0.0 0.0 0.014860093629167452 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tebuconazole 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00010314952297050463 0.0 6.958312281183826e-05 0.022964173999465997 0.0 0.011909014152141881 0.0 0.0 0.010401569358394714 0.005860121314988499 0.0 0.015793842052065507 0.0 0.0 0.0 0.010282675405633534 0.0 0.0 0.054202927410534216 0.0 0.0 0.03904644663627494 0.0030875511068615778 0.0 0.0 0.008484267398204327 0.008549919397938498 0.0 0.0 0.001615698863360075 0.0 0.0 0.015566208209348986 0.0 0.0 0.00012061980646189266 0.0 0.00029268584246277624 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01953130688685748 0.005633151645060455 0.0 0.033851105906146976 0.0 0.01552575101449932 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021932923682054907 0.0 0.0006632846585463266 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020349128870540906 0.0 0.0010463472261281667 0.022651367900896946 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010492267677427416 0.0 0.0 0.00143433143243781 0.0 0.0 0.02225210663756709 0.0 0.0 0.0 0.0 0.012093740813001026 0.0 0.0 0.0 0.00960243379566095 0.4919675018660423 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009044139912561047 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Tetraconazole 0.004915317842223153 0.0 0.0 0.0 0.12154746411094569 0.0 0.004242975209242391 0.00015304747410461772 0.0 9.092913784022721e-05 0.0008795130700351889 0.006576693901014311 0.0009309044872272605 0.0 0.0 0.008362106687392746 0.0009382799402881107 0.0 0.0 0.00024055835767097997 0.0 0.0 0.008545729812877295 0.0 0.0 0.0 0.0 0.0 0.001174852985532681 0.013410849764217109 0.0 0.0 0.0 0.0 0.0 0.0 0.038535734582240085 0.013349377799857808 0.0 0.0009052794146544858 0.0 0.0 0.02411728068998147 0.0 0.029260753036655263 0.0 0.0 0.0 0.0 0.0 0.0 0.003324309341828986 0.0 0.0028261264912624786 0.00901477480628459 0.0 0.019471250523430603 0.07918139075607417 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0665695357998567 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017731386169539298 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0025093452435889846 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03275837199430424 0.0 0.0 0.0 0.02411878290337306 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018842038382647596 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02558136739064889 0.0 0.0 0.0 -Triadimenol_isomer1 0.0022900420684228147 1.7693988874321554e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0001366719178145465 0.0 0.0 0.0039224291378929495 0.005365745879167415 0.0 0.017397832477615196 0.0 0.0 0.0 0.0 0.0001631230252185574 0.0 0.001621352120506404 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001722588856628328 0.0034296501840533834 0.0 0.0 0.03010138506286432 0.0006355734176915313 0.0 0.013362139144799834 0.0 0.0 0.0 0.0 0.0003134882793843492 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002224162348404167 0.0 0.0 0.012571054101917323 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.005990002194919371 0.0011021317744311027 0.0015017914766961567 0.0072381428386200965 0.0 0.0 0.0 0.6530903778998592 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1543437479888584 0.0 0.0 0.002241875928577861 0.005642441604512663 0.0 0.0030501852182674505 0.0 0.0 0.0 0.0 0.015700429427480848 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1330414448387918 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Triadimenol_isomer2 0.006276306473865555 5.420398131148883e-05 0.0 0.0 0.0 0.0 0.00018015497476431126 9.120081948941506e-05 0.0 9.372255228347517e-05 0.0 0.0 0.004410933399701608 0.005626839246789391 0.0 0.029212410137401577 0.0 0.0 0.0 0.00023215477570953116 0.0 0.0 0.0065632829678663185 0.0016193841714900788 0.0 0.0 0.0009787029340931033 0.007716216446825619 0.0 0.009728680561072513 0.0 0.0 0.0015038621188620744 0.0029156511867729253 0.0 0.0 0.04331746069173334 0.0014601173053295359 0.0 0.016725597629380702 0.0 0.0 0.009343607023406626 0.0 0.000307811980221689 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006666367409931467 0.0001664894911170668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0027762983519801715 0.0 0.00033024133678007117 0.0 0.0021574199948807575 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0012029045577249774 0.0 0.0 0.0 0.0 0.0 0.0 0.03343888196468816 0.0015357538696875958 0.0017442919493501489 0.010457548890340677 0.0 0.0 0.0 0.6220057644083183 0.0 0.0 0.0 0.0 0.0018610389927413687 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017869680668572605 0.0 0.0 0.1494793824708505 0.0 0.007213942325076379 0.0021608505442793713 0.0067701849661656885 0.0 0.012051864363582526 0.0 0.0 0.0 0.0 0.014773501979452555 0.0 0.010327415767333679 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.13242149595340083 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Metconazole 0.008017944522067944 0.00042772072688120055 0.0 0.0 0.0 0.0 0.009519086581549114 0.001051754027303058 0.0 0.00017090045032512846 0.030140591361840774 0.0 0.0025247416989599455 0.019255130542032536 0.0 0.0377885546026016 0.003810634438224193 0.0 0.011804475992025193 0.0 0.011461696529417871 0.0 0.0016158485609678675 0.0011925040305117355 0.0 0.011215047805859395 0.0 0.0 0.02571405479958631 0.007072441230863602 0.0 0.0 0.0592170057423969 0.05128883491701 0.0 0.0 0.009818865584384766 0.0 0.0007323574814391918 0.06823103471307833 0.0 0.0 0.008918180841871374 0.0 0.00030700288711039226 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009466042079955961 0.034556567099473086 0.004005086797101188 0.11732540908850456 0.0 0.009819105559364886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.027201198306885457 0.0 0.0 0.0 0.02105458239958833 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003425673435977428 0.0016392398081739637 0.002221313646542717 0.034010935411845196 0.04152140965538102 0.0 0.0 0.0 0.016381398008897655 0.0 0.0 0.0 0.0 0.04967011382209551 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009334381334465625 0.0 0.0 0.029282512515580613 0.0 0.042866159740110675 0.00247090013726572 0.01850731035324374 0.0 0.030655449100018165 0.0 0.0 0.0 0.0 0.019067268189515738 0.0 0.0 0.009062313867480498 0.013628888882183212 0.6457097667608181 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02524098205690893 0.0 0.0 0.0 0.08494543650654691 0.0 0.0 0.0 0.0 0.0 0.0 0.0024790389315797494 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -Triflumizole 0.018129789256238316 9.023020141716509e-05 0.0 0.0 0.03985192081544473 0.0 0.027516047446696158 0.0008617168019302115 0.0 7.944389081445354e-05 0.023707929269171944 0.0 0.016872145389636717 0.0050198357400215885 0.0 0.06257604946906431 0.0012155719530806681 0.0 0.0006878862799596773 0.0006930781212555601 0.03992777694776906 0.0 0.054184074494625166 0.0 0.0 0.005438634601264335 0.0 0.01075033591734074 0.02427138467945063 0.006663434080387883 0.0 0.0 0.0075651537614685495 0.06159748247358592 0.0 0.0 0.012357386666979463 0.0034105629980342874 0.0 0.09132530058084981 0.0 0.0 5.899099325556093e-05 0.0 0.011585195571479951 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003202976039130671 0.08877031470730604 0.0012376818779636298 0.004349171774980578 0.0 0.03972834237850049 0.0 0.0 0.0 0.0 0.0 0.009663727015571682 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021163801835013377 0.0 0.005712535234443168 0.000899815960526416 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013585417755080976 0.0 0.0 0.0 0.0 0.007157714458534053 0.010581220126002995 0.0 0.0011615192650561786 0.0 0.0 0.0 0.0 0.02864280089604377 0.0 0.0 0.00459068903219884 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000890567375596449 0.0 0.0 0.01933939129672466 0.0 0.006633377299391134 0.00040690253907417706 0.0 0.0 0.0 0.0 0.0 0.0 0.0070204585673546965 0.0 0.0 0.04596471950292261 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00881375046795652 0.0 0.0 0.0 0.0 0.10858411907186044 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011091880192677534 0.0 0.0 0.0 -Triticonazole 0.014693569996778792 0.000552139786379558 0.0 0.0 0.007849457498820614 0.0 0.0009068795575195912 0.002117636915279014 0.0 0.0007617997698321957 0.006226928695775889 0.0 0.007420193202645408 0.005130280611340208 0.0 0.03341223126169979 0.00873668445523041 0.0 0.003269507842661564 0.0 0.04691019673072138 0.0 0.026079411205289105 0.0014884251293169292 0.0 0.0 0.0 0.0 0.012349264195218158 0.001014904529199563 0.0 0.0 0.011190531584410877 0.2631877953005833 0.0 0.0 0.025060457743694572 0.018178949238271312 0.00042534141277390894 0.10289159970592585 0.0 0.0 0.0399652088660567 0.0 0.015235671350155614 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003982745109654601 0.05811919260329645 0.03919466322307228 0.0 0.006088654954827987 0.0004216635058036799 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00023098849594596537 0.004448786112241638 0.0009844979278170042 0.0 0.0014995936368621269 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.013499199583199497 0.0 0.0 0.011542723136085191 0.0 0.0 0.1688581901111689 0.027019534804863122 0.0011352220250239193 0.0 0.0 0.0 0.0 0.016645739075180455 0.0 0.0 0.5336996347532538 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018086522273077044 0.0 0.0 0.012010440443197682 0.0 0.005310329540085549 0.022836001347818314 0.0 0.0 0.010699454829127665 0.0 0.0 0.0 0.0 0.010536588190545263 0.0 0.0 0.0 0.0 0.07982324827144 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010352776646506117 0.0 0.0 0.0 0.004922269785534923 0.0 0.0 0.0 0.0 0.0 0.0 0.0004485800572033341 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.012287819396795007 0.0 0.0 0.0 -Ipconazole 0.00844591959800772 2.3867529732905636e-05 0.0 0.0 0.0 0.0 0.001304442503061585 0.0009101723512727471 0.0 0.0 0.028243798538763538 0.0 0.08123754039937947 0.006204503209012306 0.0 0.06580192280889435 0.005153450519055348 0.0 0.0 0.0 0.0007702374883720045 0.0 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Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 33 10 9 8 8 5 7 8 8 11 7 8 9 8 9 11 9 10 12 13 10 10 18 9 9 8 7 8 7 13 4 9 5 11 10 8 15 11 2 6 7 6 6 0 4 5 5 5 5 8 7 4 3 4 8 4 5 5 6 9 7 7 6 7 6 4 5 5 5 5 4 4 5 8 8 3 5 0 0 9 5 5 4 4 6 6 7 9 11 5 3 1 5 3 3 6 3 6 6 10 12 3 7 12 9 7 9 9 10 6 7 8 6 6 6 10 8 9 7 17 6 7 9 6 2 4 1 2 1 3 6 10 4 8 4 5 7 7 6 9 7 8 10 5 8 2 6 2 3 5 3 6 2 4 6 11 6 5 6 5 7 12 3 6 6 6 7 5 6 8 8 7 6 0 4 4 2 2 7 9 9 3 11 7 3 8 7 0 6 8 14 10 8 3 14 7 7 13 13 11 12 12 11 16 9 8 9 10 4 10 13 7 13 8 6 8 6 9 1 2 11 10 8 4 5 8 5 8 6 6 7 7 6 4 6 7 9 10 9 7 9 5 3 5 11 1 2 2 7 1 8 8 1 4 21 5 4 6 3 3 2 5 1 2 7 0 10 4 5 2 1 1 10 3 4 5 2 0 1 1 6 14 2 13 6 7 1 5 0 2 5 5 5 9 7 9 5 10 8 5 8 2 6 2 6 6 7 5 7 4 5 4 0 0 8 11 4 5 4 6 6 7 8 6 6 9 3 1 3 10 4 10 5 5 0 4 14 6 6 8 10 7 8 0 1 1 0 5 4 2 3 2 7 7 17 9 1 6 1 5 14 5 3 5 2 6 1 3 10 8 11 10 11 6 2 2 14 10 17 13 3 0 11 11 18 14 +Perylene 10 19 8 9 10 6 7 10 8 11 6 6 9 13 12 16 13 16 19 19 11 14 13 15 7 5 6 5 2 6 4 4 11 10 7 5 9 4 5 3 6 7 6 0 4 2 3 3 3 5 4 10 4 4 5 6 4 4 5 6 8 7 6 5 6 3 4 5 6 5 5 7 2 4 3 2 1 1 0 5 3 2 4 2 2 1 6 6 5 9 0 1 6 0 0 3 2 2 1 5 5 3 3 4 4 6 8 7 7 5 5 6 5 8 6 8 6 6 7 8 3 6 8 6 2 3 3 0 0 0 6 1 5 3 7 2 2 3 5 4 7 5 7 6 5 1 1 2 2 5 3 3 3 4 6 7 5 5 4 3 6 11 2 7 6 3 8 4 7 7 7 10 2 3 5 4 3 3 4 6 5 5 4 7 6 8 4 2 8 6 9 8 8 4 11 8 9 10 12 9 10 9 10 16 11 6 6 12 1 8 10 8 7 8 1 5 12 4 1 1 4 6 6 7 9 8 6 7 7 9 8 8 4 3 11 7 6 4 5 7 8 5 2 5 7 2 4 5 9 4 5 5 3 8 10 5 2 7 2 2 0 2 0 0 8 1 9 5 8 4 3 3 4 3 4 6 3 1 2 0 0 12 0 9 3 1 2 5 3 1 4 7 4 3 3 5 2 8 5 1 2 0 9 4 4 3 6 4 4 3 7 0 1 2 3 4 4 7 6 2 2 5 7 3 4 4 3 4 0 7 3 9 2 1 2 2 6 2 6 5 7 9 8 3 1 3 4 6 7 5 3 2 5 5 8 8 2 4 4 5 9 4 6 4 0 8 2 3 4 9 13 6 13 4 2 1 7 6 9 12 4 1 11 11 10 8 +Phenanthrene_2H10 9 8 17 9 9 6 7 8 7 10 7 5 9 7 8 9 8 9 9 9 6 8 12 8 8 2 7 6 3 10 7 9 12 10 7 7 14 6 2 5 7 6 12 0 6 5 5 4 4 6 5 4 3 3 5 5 6 5 5 3 8 6 5 5 6 4 5 4 5 4 3 5 5 4 4 6 2 2 1 5 7 7 6 4 9 7 4 3 6 6 1 2 3 4 5 6 4 5 5 5 10 5 3 6 1 5 7 7 7 4 5 6 5 4 4 7 5 7 8 7 7 6 7 8 3 2 1 2 2 2 7 10 7 8 4 4 7 5 9 7 11 10 13 7 9 4 6 2 6 6 6 7 4 9 8 11 7 6 8 3 8 9 4 6 5 3 8 5 6 10 9 7 1 1 3 2 0 4 8 7 7 3 7 5 0 4 3 0 5 8 11 9 10 8 10 5 6 9 10 9 9 10 9 10 6 7 8 8 5 13 8 6 12 8 6 9 9 13 3 0 11 6 6 6 6 7 6 6 4 7 8 8 6 4 8 7 5 4 4 7 10 4 4 4 11 1 2 2 12 3 5 5 0 9 13 6 4 9 1 5 4 4 0 1 5 2 8 9 10 2 3 4 7 3 6 5 2 2 6 0 4 8 4 10 5 4 1 5 0 3 6 7 2 4 4 4 4 12 6 8 8 2 6 2 7 7 4 5 4 1 3 2 1 0 5 8 4 5 7 1 5 7 12 4 8 5 3 1 3 5 3 9 4 2 3 5 11 2 9 9 8 6 7 1 1 0 0 3 1 0 0 0 1 7 10 7 1 5 3 6 9 2 4 1 1 2 0 2 7 6 7 7 7 7 1 1 4 10 13 11 4 1 12 7 17 13 +Phenanthrene 8 9 9 19 18 12 11 13 12 13 9 5 10 9 12 12 8 10 10 11 8 8 13 9 13 9 11 7 9 9 9 7 12 11 14 7 14 4 2 7 7 11 10 0 9 7 7 7 7 6 7 13 14 12 8 11 6 5 5 6 7 9 10 8 6 6 5 5 6 5 5 4 4 7 4 5 2 0 6 13 5 4 11 10 7 7 10 10 13 7 10 4 7 4 4 3 2 12 12 9 15 9 8 11 9 8 9 9 8 7 6 6 8 8 8 9 8 11 13 9 3 8 8 7 6 1 2 0 0 0 11 6 8 4 9 9 3 3 9 10 8 6 12 9 8 3 8 2 2 3 6 4 6 5 10 12 10 9 8 6 11 12 10 8 11 8 12 5 7 13 13 13 8 14 12 4 1 3 11 8 8 3 8 4 3 2 7 0 7 16 16 8 12 9 17 10 10 14 11 12 12 12 14 9 15 7 5 10 10 6 9 10 14 9 2 10 12 14 1 3 8 8 7 15 13 11 11 9 9 5 6 6 5 5 7 8 8 9 6 7 7 9 9 5 10 2 1 1 12 7 9 9 4 3 14 6 5 8 6 6 2 3 1 2 6 2 14 8 10 4 1 3 13 6 6 9 3 2 4 5 2 14 2 13 6 6 3 7 1 2 6 8 3 5 3 5 3 8 13 3 6 6 8 2 4 4 5 4 7 2 9 0 1 1 3 7 8 5 8 6 4 9 9 8 5 6 6 7 3 8 8 10 7 6 3 6 15 2 9 10 14 11 9 4 4 3 4 4 4 6 3 4 7 11 12 15 0 12 5 13 16 8 7 6 3 5 7 7 13 14 12 13 14 7 1 1 10 5 15 8 7 1 13 12 16 13 +Anthracene 8 10 9 18 21 12 12 14 13 14 11 6 11 9 13 12 10 11 12 13 8 8 14 10 14 9 13 9 11 11 11 9 13 12 15 9 17 6 3 7 9 11 11 0 11 8 7 7 8 7 8 13 15 12 7 11 6 5 7 8 9 9 10 8 6 6 5 7 7 7 5 6 5 9 5 8 3 1 7 14 6 6 14 12 9 7 12 13 15 7 11 5 9 5 5 5 2 13 13 10 18 11 9 12 10 8 9 9 8 6 6 6 7 8 7 9 8 11 13 11 3 7 7 8 6 3 5 0 0 0 13 7 10 5 9 10 5 6 11 11 10 8 14 11 10 4 9 3 3 5 7 6 8 7 12 14 11 10 9 6 12 13 9 7 11 8 13 5 8 14 15 13 9 15 12 5 2 3 12 9 9 3 10 5 4 5 9 0 6 17 18 9 14 9 17 11 12 15 12 14 14 13 15 11 16 8 7 11 10 6 9 11 13 9 3 9 15 16 1 3 9 11 9 18 14 11 10 9 9 7 8 8 6 5 10 10 8 9 7 9 8 11 10 6 10 4 1 1 14 8 11 11 5 3 15 7 7 9 7 6 2 4 2 2 7 3 15 9 11 4 1 4 15 8 6 12 3 3 6 5 3 15 2 14 6 8 5 7 2 3 6 8 4 7 4 6 4 10 14 4 8 8 8 2 5 5 4 5 8 2 10 1 1 1 4 8 9 6 10 7 5 10 9 9 7 7 7 8 4 10 9 11 9 8 3 6 16 3 10 10 15 12 9 4 4 4 5 6 6 8 5 5 8 14 14 16 1 12 5 14 17 11 8 8 4 7 8 7 15 16 14 16 16 8 3 2 11 6 16 9 8 2 15 13 18 15 +Acenaphthylene 5 6 6 12 12 19 14 10 8 8 6 5 7 8 9 7 5 6 6 6 5 5 12 6 8 7 9 11 11 12 8 10 10 9 15 9 15 7 3 10 9 15 5 0 9 10 9 8 10 4 5 10 12 9 10 15 11 10 9 10 8 13 13 13 11 11 10 9 8 9 7 7 10 10 9 10 5 3 5 12 7 8 12 11 7 6 9 12 14 9 9 4 11 5 7 8 5 12 12 11 17 11 10 9 9 10 11 10 9 11 9 8 10 9 10 7 10 13 13 13 5 8 7 7 6 5 6 1 5 1 15 7 10 6 12 11 7 9 11 13 10 10 15 7 10 4 8 4 6 8 6 6 8 7 11 10 7 6 7 6 10 15 9 6 12 10 14 9 11 11 14 12 5 11 10 6 3 5 8 7 7 4 8 8 5 7 8 1 6 15 17 6 15 8 16 11 9 12 13 11 13 12 12 7 14 6 10 13 5 6 10 7 8 11 4 8 12 8 3 3 7 7 8 17 17 15 14 13 13 8 7 7 11 10 6 10 12 12 11 9 6 9 6 7 7 1 2 2 12 7 6 5 5 3 14 7 10 8 6 4 6 7 1 3 6 5 14 9 12 3 4 3 13 6 5 10 3 7 10 9 3 12 6 10 4 6 6 5 1 6 9 8 3 8 6 7 5 14 10 5 6 5 9 3 7 4 5 4 6 3 7 1 2 3 5 8 13 6 11 6 8 7 9 7 10 6 6 7 6 8 6 9 7 6 5 8 13 4 8 7 11 14 8 4 4 3 4 7 7 6 6 5 11 10 9 11 1 7 4 8 14 11 8 8 5 7 6 6 12 13 13 12 13 8 4 3 16 7 11 9 6 2 9 9 13 12 +Acenaphthene 7 7 7 11 12 14 18 9 8 9 8 4 7 7 9 9 5 7 7 7 7 7 12 7 9 8 12 5 7 11 6 5 10 9 13 7 14 4 2 7 5 12 8 0 6 5 5 5 5 4 5 8 8 8 6 12 6 5 6 8 6 9 9 8 6 6 5 6 6 6 6 5 5 7 6 6 4 2 6 13 8 6 11 10 8 7 11 12 11 5 8 2 8 7 7 3 5 10 12 9 16 8 7 8 10 6 8 7 7 7 5 4 7 6 6 8 7 10 12 13 2 6 7 10 3 2 2 0 1 0 10 8 7 6 9 7 3 4 5 10 7 5 12 6 6 4 6 1 3 3 6 3 3 4 9 6 7 7 7 4 8 10 9 5 9 8 9 6 8 9 9 10 6 9 8 5 2 2 8 7 6 4 8 6 7 3 5 0 6 12 13 7 10 9 12 9 8 12 12 11 13 11 14 9 11 7 6 11 2 4 7 9 9 9 3 4 10 5 1 2 4 5 6 16 15 12 12 9 9 5 5 5 5 5 4 7 8 10 8 6 5 6 4 3 9 2 1 3 9 3 10 8 4 2 15 5 7 7 5 4 1 2 2 3 4 1 10 5 8 6 1 5 14 2 5 9 2 2 6 5 1 13 1 9 2 1 6 7 1 3 7 6 3 3 1 5 2 6 13 5 3 2 7 2 4 2 4 5 6 1 7 0 2 3 2 4 9 8 6 4 5 8 6 3 6 2 4 6 2 7 6 9 3 2 3 9 12 2 5 6 8 11 8 4 5 1 2 5 6 5 4 5 6 11 5 10 1 9 4 7 11 9 7 5 3 7 5 6 9 14 12 11 14 7 3 2 10 8 8 10 7 0 10 7 10 10 +Fluoranthene 8 10 8 13 14 10 9 17 15 13 10 5 9 14 14 13 7 10 10 10 7 8 9 9 8 5 5 6 5 6 4 3 11 11 11 4 12 4 1 3 4 7 8 0 7 5 5 5 5 5 6 11 11 13 5 7 5 4 3 5 4 7 7 6 5 5 4 4 5 4 3 3 0 4 2 1 2 0 1 6 0 1 2 4 5 4 4 4 5 8 3 5 7 1 1 2 0 4 3 5 8 6 5 5 6 7 8 8 8 5 5 6 5 7 7 9 9 11 12 8 5 7 8 7 2 4 5 0 1 0 10 1 5 2 11 8 4 6 5 6 6 5 8 5 4 1 4 1 2 3 3 2 7 4 6 11 10 9 11 5 11 10 4 7 8 7 11 8 9 11 11 13 4 11 12 4 3 3 6 6 6 1 5 4 6 2 6 1 5 17 17 7 10 5 11 7 8 10 9 10 10 9 10 10 12 6 5 8 4 5 7 9 10 11 2 5 6 8 0 3 6 11 6 10 7 7 7 7 7 5 4 4 4 4 5 5 6 6 5 5 7 8 5 5 11 1 1 3 11 6 9 9 2 8 11 4 3 6 3 5 3 3 0 1 7 1 12 9 10 6 2 2 11 5 6 7 3 1 3 1 3 11 3 8 8 4 6 6 0 2 6 6 3 3 1 5 2 6 7 3 4 2 9 2 3 2 6 5 3 3 8 0 2 3 2 6 7 4 4 7 3 5 8 7 5 5 3 2 1 10 6 10 6 5 3 6 11 2 6 6 8 11 7 2 0 4 4 2 3 7 6 5 5 4 12 11 1 8 4 8 12 6 8 6 5 4 5 7 8 7 14 9 8 5 1 1 6 6 11 12 3 2 12 13 14 14 +Pyrene 8 8 7 12 13 8 8 15 16 12 10 5 8 13 13 12 6 8 8 8 7 8 8 8 8 3 4 6 5 6 4 3 9 10 10 4 11 4 1 3 3 6 7 0 6 4 4 4 4 5 5 9 9 11 5 6 4 4 3 5 4 6 6 5 4 4 4 4 4 4 3 3 0 4 2 1 2 0 0 5 0 1 2 3 5 3 3 4 4 6 2 4 6 1 1 2 0 3 2 4 7 5 4 5 6 7 8 8 8 5 6 7 5 7 7 10 9 10 11 8 5 7 8 7 2 4 5 0 1 0 9 1 4 2 9 7 4 5 4 5 6 4 7 5 3 1 3 1 2 3 3 2 6 3 4 9 9 8 10 5 10 9 3 7 7 7 9 7 8 10 10 11 4 9 10 3 3 2 5 6 6 1 4 4 6 2 6 1 5 16 16 7 9 5 9 6 7 9 9 9 10 8 9 10 11 6 5 7 4 3 6 8 10 9 2 5 5 7 0 3 5 9 6 9 6 6 6 6 6 5 4 4 4 4 4 5 7 6 6 5 6 7 5 5 11 1 1 2 10 6 7 7 2 7 10 4 3 5 3 5 3 3 0 0 6 0 11 8 9 6 2 2 10 4 6 7 3 1 3 1 3 9 3 8 6 3 5 6 0 2 5 5 3 3 1 5 2 6 5 3 3 1 8 2 3 2 5 4 3 3 7 0 2 3 2 6 6 3 2 5 3 5 6 7 5 5 3 1 1 10 6 10 6 5 2 5 9 2 5 5 8 10 7 1 0 3 3 1 2 7 5 4 5 3 10 9 1 8 3 6 10 6 7 5 4 3 5 6 7 5 12 7 6 4 1 1 6 6 11 10 3 1 11 12 12 12 +para-Terphenyl 11 11 10 13 14 8 9 13 12 25 14 12 10 11 15 15 11 11 13 13 7 10 16 10 12 4 10 8 12 6 10 5 12 15 10 8 16 8 2 6 7 10 12 0 6 3 3 3 3 6 5 6 12 12 5 6 6 4 5 6 7 10 8 7 6 4 4 4 5 4 3 5 5 9 6 6 5 0 4 9 5 5 6 6 10 9 9 11 12 7 4 3 9 4 4 3 3 7 7 9 16 10 12 8 14 6 8 7 9 5 5 7 5 7 7 8 7 10 8 11 6 6 8 10 2 6 4 1 3 0 13 8 9 10 4 8 5 5 11 11 10 11 13 9 11 4 5 1 3 8 5 9 5 6 8 13 12 9 16 6 16 12 4 7 7 4 11 6 7 13 11 9 10 7 11 7 2 5 11 8 6 4 15 8 7 7 7 1 12 14 19 13 15 7 18 7 8 18 18 17 19 17 18 20 12 11 12 15 5 12 12 13 14 14 6 8 14 12 0 4 7 13 6 9 12 8 7 10 8 7 7 7 6 4 7 7 8 10 10 7 10 7 6 7 15 3 4 3 16 2 12 12 1 11 17 6 3 9 4 5 2 4 2 0 7 2 11 7 9 6 2 4 14 4 7 9 5 4 3 3 3 15 2 15 9 4 7 11 1 4 6 6 3 8 3 7 4 12 10 5 3 2 12 2 6 6 3 4 4 4 10 2 1 3 4 10 7 9 6 10 5 12 8 6 7 6 3 6 1 15 9 15 8 8 6 8 12 5 8 6 15 14 15 5 4 5 4 7 6 7 6 4 6 9 17 13 0 11 3 13 15 8 10 4 3 7 5 6 9 13 12 17 15 8 2 3 9 11 20 15 9 2 16 16 23 24 +Retene 7 6 7 9 11 6 8 10 10 14 43 15 15 4 9 9 5 4 7 7 3 4 11 6 14 7 9 22 11 17 12 4 19 17 14 15 32 12 5 4 8 15 21 0 8 9 8 8 9 9 8 11 15 13 6 10 9 6 9 5 10 11 11 8 9 5 5 9 10 9 5 9 8 10 7 7 6 4 7 14 7 5 10 6 12 5 9 9 16 12 6 8 10 7 6 6 5 11 11 13 21 14 14 16 20 7 5 4 5 4 5 10 4 6 5 5 3 12 7 14 6 4 2 17 5 7 6 4 4 4 16 24 9 26 6 6 16 12 24 19 16 25 18 10 24 12 19 4 15 20 5 19 11 17 18 23 14 13 15 9 17 18 7 6 9 8 15 9 9 23 16 8 4 15 12 14 1 8 17 11 10 3 28 10 6 18 11 0 8 20 30 21 27 10 19 8 7 19 20 15 19 16 19 22 11 8 26 19 4 15 13 17 27 17 8 6 20 26 2 7 21 18 8 13 12 13 12 12 8 10 10 10 9 6 11 9 15 13 16 9 12 10 7 12 22 6 5 9 23 8 16 15 5 11 29 7 10 11 8 9 4 5 6 3 9 7 16 10 11 7 2 6 16 6 11 14 6 6 8 5 8 25 4 23 16 8 5 13 1 4 7 9 3 9 2 10 6 22 20 12 13 10 18 2 8 7 5 6 8 9 15 3 1 1 12 12 5 18 12 11 7 14 16 9 10 7 5 6 5 19 19 22 9 6 4 18 22 5 8 11 18 20 24 2 1 12 11 2 6 10 4 3 20 19 26 26 2 17 12 13 24 15 16 9 9 12 13 5 14 24 28 30 28 7 2 3 16 16 26 24 16 4 21 17 35 36 +Benzo[b]naphtho[2,1-d]thiophene 8 6 5 5 6 5 4 5 5 12 15 23 12 6 9 9 5 6 6 6 5 6 7 7 9 5 4 12 7 8 8 6 8 13 12 9 17 8 5 7 8 13 11 0 3 2 1 1 2 10 7 8 9 11 6 11 10 8 10 8 9 10 11 10 10 6 6 9 10 9 6 8 2 5 3 5 5 2 2 6 7 3 4 3 10 4 6 6 8 9 2 2 7 2 3 6 1 6 6 6 12 6 7 8 8 11 10 10 9 9 10 10 9 9 9 8 7 6 7 11 9 6 5 7 1 10 8 3 4 3 15 12 5 13 8 8 11 8 13 11 10 16 13 6 13 7 9 2 9 11 4 6 6 7 10 15 9 10 12 8 12 12 2 11 12 7 13 11 12 11 14 9 4 9 10 8 2 1 10 5 5 2 14 6 2 10 9 0 7 12 16 15 16 2 12 6 5 7 12 7 8 5 7 14 9 6 14 10 1 13 10 14 16 10 5 8 12 13 1 4 8 13 7 7 11 14 12 11 10 10 10 9 9 7 9 9 11 12 10 9 11 8 6 8 15 2 3 5 14 6 8 8 4 10 15 5 8 6 5 2 5 3 0 2 7 3 12 9 6 5 1 4 7 7 4 6 5 1 3 6 7 14 5 15 8 7 3 10 1 5 9 6 2 6 6 5 3 14 5 9 10 5 9 2 5 5 8 1 8 5 7 4 0 0 10 10 4 7 5 6 1 5 7 5 12 6 3 2 3 14 5 14 5 5 3 6 11 6 10 6 11 15 11 1 1 3 7 1 1 6 3 5 11 6 17 14 2 7 5 11 15 7 11 4 5 7 3 4 7 11 13 14 11 5 2 4 5 10 15 15 8 4 13 15 19 18 +2,3-Benzofluorene 9 9 9 10 11 7 7 9 8 10 15 12 21 9 11 12 9 10 11 11 8 8 10 9 11 4 8 5 5 7 5 7 11 19 6 6 12 3 1 3 6 10 13 1 3 3 3 3 3 9 8 8 4 6 3 6 5 4 5 5 9 6 5 4 5 4 4 5 5 5 4 6 4 6 3 2 4 3 0 4 2 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+COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +116.05576 29277 +118.06992 49651 +128.0558 37001 +130.06996 78584 +130.57159 17533 +132.08408 65686 +132.5858 12593 +207.0322 39569 +222.08282 13141 +223.06346 20762 +225.04277 18058 +227.02202 26370 +232.11204 30354 +236.1405 22796 +252.09322 8564 +256.11212 41765 +257.11557 8688 +258.12622 21742 +259.13446 11564 +260.14041 248997 +261.14358 51721 +262.15466 33597 +263.16254 63732 +264.16858 829577 +265.01968 18286 +265.17191 176460 +266.17523 18876 +283.03036 10261 +287.00632 11352 +295.10288 26727 +299.06152 33379 +359.0282 67046 +400.98447 17406 + +NAME: Perylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2886.9 +PRECURSORMZ: 252.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +112.03071 49892 +113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03076 100146 +124.53242 24923 +125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +125.54019 49039 +126.04636 131679 +126.54804 36313 +222.04645 28905 +224.06192 55632 +226.04175 37413 +246.04646 23286 +248.06204 140007 +249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07765 641789 +251.07967 137600 +252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" +253.09656 402252 +254.09985 39987 + +NAME: Phenanthrene_2H10 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1827.1 +PRECURSORMZ: 188.14029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N +INCHI: +SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +76.02767 185421 +78.0418 256858 +80.05586 881271 +90.04181 200162 +92.06206 537968 +94.06999 628791 +156.08402 836513 +158.09808 477819 +160.11218 2421148 +161.11554 310248 +176.10866 308983 +184.11224 2784543 +185.11562 445833 +186.12637 1283282 +188.14029 15115275 +189.1436 2312386 +190.14688 151400 + +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01511 150478 +150.04633 868927 +151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.0619 2275502 +153.06528 276320 +169.06468 272559 +174.04636 365846 +175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 2250119 +180.08412 138203 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +126.04636 128356 +149.04478 126331 +150.04637 641829 +151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 1369833 +153.06534 175290 +169.06471 228827 +174.04639 255716 +175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 1778803 +180.08418 132922 + +NAME: Acenaphthylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1501 +PRECURSORMZ: 152.06192 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8 +INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01511 482670 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 550365 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 725415 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03858 588033 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +86.01511 256400 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02298 375648 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +91.05425 2992018 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06201 1652944 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06988 906934 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +98.01514 483853 +99.02294 312809 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +126.04639 589350 +149.03862 414697 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04639 3781501 +151.05417 3142749 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06192 21881232 "Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False" +153.06525 2807302 +169.0647 1124323 +179.06026 753608 + +NAME: Acenaphthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1528.3 +PRECURSORMZ: 154.07741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +INCHI: +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +76.53242 205544 +86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +98.01508 227977 +126.04635 562426 +150.04636 1619866 +151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 9114349 +153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07741 12248891 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" +155.0808 1483779 +165.06972 206834 +167.08536 417705 +169.06462 800183 +179.0602 516826 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 376079 +101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +150.04642 86059 +174.04634 246963 +176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.0464 244370 +199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06207 1958890 +201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 1377015 +204.08421 98067 +219.08043 186623 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 508914 +101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54032 82430 +150.04637 80741 +174.04631 212706 +198.04643 262925 +199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06209 1960712 +201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 1335645 +204.0843 121774 +219.08044 182944 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 961184 +153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" +176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +200.0619 342984 +201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 1292332 +203.08093 374439 +213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08881 217320 +224.062 181393 +226.07771 1503774 +227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09344 2885510 +229.10123 1791323 +230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 3536976 +232.11542 320231 + +NAME: Retene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2236.2 +PRECURSORMZ: 234.14029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18 +INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +76.03078 50868 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +88.03078 70382 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 88033 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 47890 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 48069 +94.53472 185982 +101.03864 312792 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54031 57167 +102.04642 124380 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +106.53469 49550 +107.54251 62893 +108.03382 55874 +150.04642 46085 +152.06197 86605 +163.05409 91938 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 53769 +165.06982 159435 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +176.06198 128470 "Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False" +177.06981 45635 "Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True" +178.07764 230278 "Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False" +179.08545 79354 "Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True" +187.05412 120708 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06204 91728 +189.06981 885109 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07764 398580 +191.08542 575438 "Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True" +192.08876 165350 +200.06201 88262 +201.06982 93849 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07764 1208429 +203.08548 1460292 "Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True" +204.09332 2204384 +205.09653 422698 +213.06987 103841 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08559 233458 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09346 72731 +217.10126 319326 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" +218.1091 123726 +219.11678 4416866 "Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True" +220.12013 809848 +221.12337 74338 +234.14029 2126373 "Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False" +235.14362 414935 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 61653 +94.53469 76638 +104.01679 126871 +116.01675 112547 +117.02459 99108 +162.04623 54491 +163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 56321 +187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06189 200750 +189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07306 77884 +200.06189 135620 +201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 425058 +203.08086 72058 +226.07762 63460 +232.03409 769638 +233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" +234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 725574 +236.04547 251450 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +93.52689 122035 +94.53471 241743 +95.03638 42130 +105.52688 47526 +106.53471 171653 +107.03639 60004 +107.5425 180288 +108.03385 97471 +163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 86262 +189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07321 37778 +211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.06215 60813 +213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07317 202222 +215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 444170 +218.09999 37976 + +NAME: Benzo[ghi]fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407.2 +PRECURSORMZ: 226.07765 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H10 +INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +99.02298 74026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 76805 +111.02295 69221 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +112.03079 455744 +112.53246 95630 +113.0386 418250 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +113.54031 80939 +120.02825 78267 +198.0463 104790 +200.06209 61742 +222.04649 263025 +223.05458 234728 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06213 1414000 +225.06988 649979 +226.07765 5398062 "Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False" +227.08095 1080509 +228.08421 96418 +243.08046 146566 + +NAME: Triphenylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2463.8 +PRECURSORMZ: 228.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12 +INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +87.023 21883 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03081 43908 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02294 15810 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03076 39425 +112.03074 54678 +112.53249 16725 +113.03855 85780 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.54812 18547 +150.04651 16066 +187.05397 17106 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +199.054 17572 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06192 62309 +201.06988 27046 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07762 30228 +224.06203 99131 +225.06992 37748 "Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9" +226.07767 470951 +227.0809 136683 +228.09323 1468276 "Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False" +229.0966 330870 +230.09992 31249 + +NAME: Benzanthracene/Benzophenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2470 +PRECURSORMZ: 228.09334 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12 +INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +87.023 29895 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03081 29575 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +100.03081 62182 +101.03866 62926 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +112.03082 136963 +112.53252 31293 +113.03862 258577 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +113.54034 76555 +114.04646 77393 +126.53779 29136 +187.05421 34215 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +198.04637 30913 +200.06204 111911 +201.06996 44166 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07771 85990 +222.04651 26859 +223.0547 30182 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06221 233297 +225.04309 131688 +226.0778 1030767 +227.08568 527629 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09334 2527935 "Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False" +229.09665 496974 +230.09999 43345 +243.08054 27970 + +NAME: Benzofluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2770 +PRECURSORMZ: 252.09328 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +112.03078 92832 +113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03081 93226 +126.04643 123459 +126.5481 43989 +222.04648 29360 +223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06206 107836 +225.04291 45245 +225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07773 74947 +249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07774 435201 +252.09328 2652227 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" +253.0966 577732 +254.09994 44174 + +NAME: Benzo(k)fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2777.2 +PRECURSORMZ: 252.09329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +112.03078 43044 +113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 45022 +125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04642 94362 +126.5481 27102 +222.04645 16068 +224.06206 60746 +225.04289 19883 +225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07776 28424 +248.06213 85720 +249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07776 357881 +251.08008 71136 +252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" +253.09663 333537 +254.09987 34334 + +NAME: Benzo[e]pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2844 +PRECURSORMZ: 252.09329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +112.03076 105103 +113.03858 219030 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +113.54031 43944 +124.03078 161778 +124.53243 44731 +125.0386 299139 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +125.54024 88489 +126.04641 165612 +126.54808 52843 +222.04643 56887 +223.05454 37614 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06213 120740 +225.04291 54186 +225.07074 43806 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07771 94525 +246.04645 39094 +248.06213 239626 +249.07086 106182 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07774 1176289 +251.08101 278055 +252.09329 3415897 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False" +253.09662 736694 +254.09998 75914 + +NAME: Benzo(a)pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2858 +PRECURSORMZ: 252.09325 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +112.03072 41789 +113.03854 102449 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +113.54023 17847 +124.03072 50756 +124.5324 15287 +125.03855 73592 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +125.54018 19254 +126.04639 83828 +126.54799 22756 +222.04634 20379 +223.02725 14338 +224.06204 53296 +225.04283 38026 +225.07071 18857 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.04164 41069 +227.02206 20138 +246.04645 13372 +248.06201 78718 +249.06969 29683 +250.07767 353758 +251.07976 82006 +252.09325 1333784 "Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False" +253.09656 273223 +254.09993 27594 + +NAME: Indeno[1,2,3-cd]pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3177 +PRECURSORMZ: 276.09332 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +124.03075 22679 +125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +136.03075 39462 +136.53239 12619 +137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 11865 +138.04637 50505 +138.54802 24913 +225.04285 90200 +227.02208 36290 +239.09486 10575 +248.06212 22915 +265.01981 10364 +266.99915 13104 +272.06207 55232 +273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" +274.07782 190377 +275.08582 65296 +276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09662 241507 +300.06079 11698 + +NAME: Benzo(g,h,i)perylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3243.5 +PRECURSORMZ: 276.09338 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +124.03084 57676 +125.03864 75005 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +135.02298 31763 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +136.03082 148977 +136.53224 42591 +137.03864 290356 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54022 73415 +138.04645 288373 +138.5481 68616 +246.0464 27591 +248.0621 40108 +270.04657 37125 +272.06229 168489 +273.07129 65870 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" +274.07788 671532 +275.08588 230288 +276.09338 2681866 "Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09671 627125 +278.10919 90114 +299.06168 30645 + +NAME: Anthanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3283.5 +PRECURSORMZ: 276.09341 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +75.02609 7848 +76.03082 5636 +78.04644 4705 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +81.06992 4757 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05429 8761 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06209 5304 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +94.04138 4844 +107.04915 5991 +109.10132 5291 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +113.0386 4377 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03089 12111 +125.03851 6595 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +128.06204 4649 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +133.01353 8187 +134.99268 8240 +136.03084 22008 +137.00851 57020 +137.54024 17475 +138.04643 26812 +149.04485 22197 +152.02367 8499 +164.94891 4889 +169.03465 6062 +180.98021 5262 +182.9593 5875 +192.0004 9008 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04991 13837 +195.99535 4850 +198.95444 11144 +198.99089 6135 +205.01685 4360 +208.03192 6489 +213.16377 4412 +221.08435 9000 +222.08383 4367 +223.02727 7661 +225.04291 60247 +227.02212 98115 +227.03964 39180 +230.98065 6118 +240.94675 7323 +246.04691 4686 +248.06224 10349 +254.96277 6951 +266.99921 23300 +267.99826 4466 +270.04721 4916 +272.06244 7952 +273.07007 11079 "Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9" +274.07779 41885 +275.08585 28068 +276.09341 430870 "Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False" +277.09665 105495 +278.10895 19622 +282.05005 5444 +284.02939 6470 +285.07898 4518 +295.1033 4876 +299.06165 33777 +324.98645 13722 +345.04611 4428 +359.02838 17527 +360.02811 5838 +402.05512 4892 +415.03705 6324 +415.10632 5095 +429.08853 4883 + +NAME: Dibenzanthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3190.5 +PRECURSORMZ: 278.10898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H14 +INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +112.03078 35542 +113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 50346 +125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04641 48964 +137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 35297 +138.04643 203273 +138.54787 45930 +139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.55591 42422 +209.01161 45566 +248.06212 52585 +250.07777 82835 +252.09337 49835 +274.07788 170654 +275.08099 59949 +276.09341 448922 +277.0958 79173 +278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" +279.11237 717099 +280.11584 67309 + +NAME: Coronene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3652.6 +PRECURSORMZ: 300.09329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H12 +INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +73.04683 19280 +76.03081 7509 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +89.03863 8585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +93.06995 10072 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +117.06995 6686 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +135.06249 13427 +148.03076 46436 +149.04483 106848 +149.54024 25138 +150.04416 22522 +150.54814 16485 +151.02406 8591 +153.0033 11328 +163.05736 9815 "Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7" +164.94899 12741 +164.98532 6751 +178.96458 8493 +189.02164 7513 +194.99593 9849 +196.97514 24424 +198.95432 13089 +208.03178 7724 +209.0116 17798 +210.99088 14151 +211.06046 11994 +228.02112 10567 +230.00078 15014 +265.01987 30260 +266.0188 19136 +267.99832 8145 +270.97546 10257 +284.02945 24072 +285.0097 15805 +294.04626 18167 +296.0621 47886 +297.07056 8987 +298.0777 119660 +300.09329 666404 "Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False" +301.0581 175570 +302.05737 27042 +310.97104 7476 +324.98639 18845 +328.03519 7000 +345.0459 6943 +355.06979 23103 +387.07178 8677 +564.14606 7303 + + +NAME: Dicofol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2379.7 +PRECURSORMZ: 360.62118 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5O +INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +70.07758 1205 +73.04679 1618 +74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92561 4789 +81.52682 3711 +81.92353 1082 +82.53467 1126 +88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.9413 1127 +95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08553 2939 +98.01522 1558 +103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +106.07768 1781 +107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +112.00734 1397 +116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +118.99774 1106 +119.08553 1127 +120.97711 1315 +121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11658 1300 +126.04638 2864 +129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.01318 2948 +135.0625 2520 +135.1167 2172 +138.99445 45070 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" +140.9915 26059 +142.00615 1749 +147.08018 2601 +150.04419 2930 +153.00326 1740 +155.08543 1849 +159.11668 1461 +163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 9135 +168.08856 1454 +169.03448 2253 +171.95169 1244 +175.14772 1364 +176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +196.97522 1360 +199.03062 14723 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" +221.08421 2564 +223.06361 1133 +225.04277 7546 +228.02126 3568 +229.00108 2533 +230.99824 1117 +251.00234 104885 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.85996 1664 +252.99939 65587 +254.00272 10181 +265.0195 1496 +266.99884 2730 +281.05069 2669 +299.06149 3239 +324.98612 1665 +359.02802 1144 +360.0278 1064 +387.00278 1743 +401.05405 1386 + +NAME: Benzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1659.6 +PRECURSORMZ: 182.07237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H10O +INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N +INCHI: +SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02605 76412 +76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04192 184114 +95.04913 741441 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.05244 51218 +105.03347 4731062 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 312683 +107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +126.04633 59227 +143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +151.02399 81842 +152.0619 408670 +153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07753 163239 +165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +171.11665 96789 +181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" +183.07573 414740 +223.06351 69496 +227.02197 62326 +299.06146 94478 + +NAME: 2-tert-Butyl-4-methoxyphenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1497.8 +PRECURSORMZ: 180.11436 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16O2 +INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +77.03859 148040 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04644 81250 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05425 191027 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06992 60999 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.06483 56103 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" +85.1012 78052 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03861 25230 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05427 261518 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06208 45801 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 52345 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 59264 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 94663 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05424 74495 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0621 36061 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 159997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 109957 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.0569 29716 "Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False" +109.06484 229106 "Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True" +110.03627 83531 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False" +110.10904 29407 +111.11685 44510 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +115.05424 114320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 25313 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +121.06479 54930 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07259 70647 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +123.04398 40776 "Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True" +123.11684 44255 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +124.0519 124316 "Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False" +125.05968 65723 "Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True" +131.04916 55631 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True" +131.08557 78310 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.05707 23954 "Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False" +133.06482 46405 "Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +135.04405 66827 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +135.11682 64142 "Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.08829 24182 "Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False" +137.05969 2336158 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +137.09605 42377 "Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True" +138.06303 206506 +145.10114 79338 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +149.05959 65174 "Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True" +150.06747 69978 "Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False" +159.11673 29901 +165.09094 1455061 "Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True" +166.0943 149393 +173.13234 32473 +180.11436 901463 "Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False" +181.11768 96620 +225.04283 28440 + +NAME: Butylated hydroxytoluene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1516.1 +PRECURSORMZ: 220.18211 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H24O +INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +77.03859 134136 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05426 103607 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05428 396111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" +103.05424 62436 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 363669 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 51196 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05426 348690 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06208 93517 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06988 225217 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08556 202423 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06481 417214 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +128.06206 270274 "Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06987 256685 "Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07773 115685 +131.08557 165398 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.0648 259464 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.08044 219286 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +137.09607 102006 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +141.06985 160286 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07773 90025 +143.0855 90030 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09331 50491 "Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False" +145.10115 488194 "Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10443 74618 +147.0804 127152 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.04483 224567 +149.09605 299547 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" +153.06985 51751 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06029 63349 +157.1011 88745 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.11678 136371 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +161.09602 326534 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +163.11169 90720 "Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" +165.06982 50287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.08545 69472 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +177.1273 1719075 "Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O" +178.13065 221533 +189.12729 232148 "Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True" +205.15862 4918040 "Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True" +206.16196 746214 +220.18211 1306466 "Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False" +221.18544 205624 + +NAME: Bumetrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2541.5 +PRECURSORMZ: 315.1131 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H18ClN3O +INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 91 +70.07765 2758 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +73.04681 2496 +76.01814 5431 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.03857 12175 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" +78.04641 9137 "Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False" +79.05421 9113 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" +80.06201 4129 "Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False" +81.06988 5108 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92357 1197 +83.08552 2993 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +85.10117 1070 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.044 2339 +90.03381 3983 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" +91.05424 21818 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" +92.06204 8184 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False" +93.06988 5852 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True" +97.1012 2266 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.99957 5500 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.06205 3841 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06988 3275 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +114.01049 850 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" +115.05419 20472 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04944 2148 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0698 9297 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.0855 77410 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.08881 3310 +121.06477 7318 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11674 2310 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +124.12006 1158 +125.13232 3489 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" +126.01049 11273 "Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" +129.06976 5386 "Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +131.04918 10642 +132.08066 781 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +135.11678 2136 "Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +137.13232 1063 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +139.05412 1332 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.14819 981 "Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19" +143.08536 3112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.06483 7698 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.07251 4089 "Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" +147.08032 11953 "Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +150.04437 1866 "Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O" +153.00317 1216 +154.01648 5686 "Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" +154.06477 1891 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.08525 885 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.10074 1272 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.07561 4335 "Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True" +163.14798 1416 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +164.06174 1161 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" +165.16365 914 +166.07764 2284 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.05536 5703 +169.03461 2231 +171.95161 1450 +175.09918 4848 "Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False" +181.06461 2843 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +184.08809 5495 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" +192.98012 1036 +194.09618 903 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +196.97493 1301 +205.19484 1403 +207.0321 3998 "Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O" +209.01146 3403 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" +210.99089 3166 "Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO" +214.04167 2518 "Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN" +219.21068 1091 +223.06366 1876 "Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O" +229.00099 1068 +230.03664 3270 "Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO" +258.12753 1685 +259.06796 853 "Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O" +266.99875 1221 +272.05844 26223 "Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O" +273.06094 8035 +274.05554 29276 +295.21634 4699 +299.06143 3988 +301.09305 23735 +303.09021 8836 +315.1131 22960 "Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False" +316.11664 21027 +325.98615 858 +341.01709 1332 +355.06982 3136 +356.06986 1160 +361.02457 983 +415.03641 2420 +475.1413 1914 +489.12488 1010 + +NAME: 4-Methylbenzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1786.6 +PRECURSORMZ: 196.08788 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O +INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05412 1468510 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05748 110229 +95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.03372 103955 +105.03339 718545 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.03673 59021 +109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04899 4571288 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" +120.05232 387036 +152.06174 206442 +153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.06168 48032 +165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07284 70774 +167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +181.06439 2728311 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" +182.06775 379502 +195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08788 789222 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" +197.09122 114580 + +NAME: 2,4,6-Tribromophenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1677.9 +PRECURSORMZ: 327.77258 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H3Br3O +INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(Br)C=C(Br)C=C1Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +72.08886 13064 +74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03856 32167 +78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.05422 58824 +80.91577 27550 +81.06988 13820 +82.07769 37606 +83.08549 15743 +86.10449 13020 +90.01006 34871 +91.05424 86976 +92.06204 56863 +93.0699 267355 +94.04133 31807 +95.08553 36179 +96.09334 15184 +97.10117 15355 +107.0855 90059 +108.09332 12041 +109.10118 20245 +110.10893 12902 +111.11681 14800 +115.92555 13025 +116.04942 16767 +116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +117.06982 16711 +117.92346 10616 +118.06501 26323 +118.9314 17413 +119.08547 15368 +121.1011 12148 +122.10892 58838 +125.13243 20715 +128.06198 9673 +130.06497 10507 +132.09325 8587 +138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" +139.92552 14985 +140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +141.93677 35524 +142.93132 228564 +143.08545 6890 +143.93459 18952 +144.09325 7202 +149.04477 10957 +154.07745 7390 +157.93604 20018 +158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO" +159.93404 21665 +160.9418 15633 +169.10104 19041 +169.93597 46905 +171.93398 52591 +184.12454 11352 +185.13236 11329 +194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" +196.84166 17378 +198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O" +209.01148 10219 +209.13217 7603 +219.85167 29381 +220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" +221.84961 51818 +222.85744 116586 +223.84756 31566 +224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O" +225.04277 9999 +247.84653 53226 +248.85477 21335 +249.84448 114206 +250.85266 42020 +251.84236 70157 +252.8506 23418 +253.8578 6994 +300.768 16119 +302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" +327.77258 219979 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" +328.77554 19358 +329.77054 674159 +330.77386 48668 +331.76843 631579 +332.77176 44568 +333.76639 208218 +334.76987 12847 + +NAME: 2,6-Dichloro-4-nitroaniline +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1755.7 +PRECURSORMZ: 205.96413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H4Cl2N2O2 +INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N +INCHI: +SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +70.07762 1519 +72.08874 7534 +72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +78.91771 2501 +80.06195 1467 +81.0698 14405 +82.07758 1590 +82.53455 1148 +86.10443 6354 +87.04401 3042 +89.03846 5235 +90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.94112 2747 +94.04125 5645 +96.09324 9043 +96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98094 5844 +99.08028 1767 +99.11669 5294 +100.12 1097 +106.07764 3461 +108.09319 1158 +110.10886 6545 +111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +113.13227 9708 +118.07741 2303 +121.10098 1387 +122.1088 1776 +123.11662 1916 +123.9947 58628 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00256 5343 +125.99171 21401 +127.05412 1267 +127.148 6527 +132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95746 10229 +138.14004 1057 +139.05399 1565 +139.14784 2972 +139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False" +142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False" +147.11653 3342 +147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.13222 2859 +149.96834 14443 +150.14003 1526 +151.96526 1042 +153.02039 2533 +153.16336 993 +156.09297 5180 +159.11659 3017 +159.97116 21720 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.12431 1207 +161.96817 11623 +163.14796 922 +169.10082 17437 +170.10443 1813 +174.12767 1171 +175.9661 91344 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" +176.96936 2540 +177.96314 50607 +179.17888 1005 +179.96002 5775 +184.08792 4477 +185.13203 3893 +189.16328 1707 +189.96899 5264 +191.08481 2848 +192.00021 1659 +195.11664 1056 +197.04445 1488 +198.13983 4526 +205.96413 50645 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" +206.96736 940 +207.96118 32753 +208.0316 2379 +209.13228 1133 +209.95816 1972 +210.01059 3054 +211.06015 4292 +217.19478 1854 +229.19513 1241 +231.21069 1170 +232.21797 4434 +266.99866 4275 +285.00928 5158 +325.98483 988 +329.01407 1954 +330.95914 1905 +416.10773 1365 +418.99442 2957 +429.0878 2453 +475.07263 1159 +535.10876 952 + + +NAME: 1-Methylphenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.3 +PRECURSORMZ: 192.09314 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12 +INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +81.52688 156138 +82.53469 149017 +87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +93.52692 194930 +94.53471 563090 +95.03639 154028 +96.03387 133162 +108.03385 81225 +115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +150.04642 119362 +151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.062 120785 +162.04634 80253 +163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06197 278118 +165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07321 178307 +176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False" +187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 276368 +189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07762 1522730 +191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09314 6308095 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" +193.09648 951522 +194.09988 73655 + +NAME: Triclosan +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2122.8 +PRECURSORMZ: 287.95074 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3O2 +INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +73.04685 16633 +74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02615 14958 +76.03084 2431 +77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92556 1179 +80.91583 4514 +81.06997 2815 +81.92362 2482 +83.08562 8252 +85.99185 17787 +87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 4033 +92.05759 4560 +93.94132 1246 +97.9918 1979 +99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +101.05977 6972 +108.98403 12560 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.1012 3077 +113.98679 17617 +114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.9839 2684 +116.06207 2004 +116.99161 10363 +117.06992 1298 +118.07759 1860 +119.08554 1861 +121.06488 2984 +129.06981 1717 +131.0856 1295 +131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11" +132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.10126 1305 +136.0883 1223 +141.0697 2440 +142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True" +143.1067 7522 +145.96848 47289 +147.06569 2189 +147.96553 37978 +148.96875 1227 +149.96256 6569 +152.06203 2854 +155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" +157.12207 2282 +161.96344 3200 +162.02301 8798 +163.9605 3363 +165.06985 2684 +169.03465 2190 +171.95177 1154 +172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" +173.94983 2545 +178.07754 1113 +181.06474 2727 +183.08048 3810 +184.0882 1266 +185.15334 1211 +189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" +192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2" +193.04993 1148 +195.9839 1406 +196.97514 1406 +197.13252 1603 +200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2" +208.03184 1515 +211.06055 4096 +217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True" +218.01298 76295 +219.01636 12735 +220.01001 31464 +221.0136 5755 +239.09511 4953 +241.09172 1803 +241.21603 1715 +251.97409 17726 +252.98207 27700 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" +253.97113 13178 +254.97897 19161 +255.2321 7201 +265.01981 1155 +266.99933 2349 +283.0307 3000 +287.00674 2282 +287.95074 105160 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" +288.95429 9821 +289.94778 99377 +290.95123 15124 +291.94488 25350 +400.98502 2332 + +NAME: Drometrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2085.6 +PRECURSORMZ: 225.0898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3O +INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False" +92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True" +93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False" +94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False" +120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07303 129768 +168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.08423 47360 +180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO" +196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +197.07906 23997 +224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +225.0898 1182014 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" +226.04201 13272 +226.09306 178902 + +NAME: Enzacamene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2079 +PRECURSORMZ: 254.16666 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O +INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +75.02613 11373 +76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05433 135182 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.03384 16227 +96.08894 7883 +102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True" +104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06999 206161 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" +106.0778 88693 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" +107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True" +108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05432 287582 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +116.06212 69272 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" +117.06991 52335 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" +118.07776 9759 +119.08562 69386 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" +120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False" +121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True" +122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False" +126.04635 19433 +127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07784 47603 +131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False" +133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True" +134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False" +139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07779 102914 +143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08899 53147 +145.06488 74720 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" +146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False" +147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True" +148.0883 71357 +149.04494 16092 +149.09615 120414 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.09953 11086 +151.02422 10148 +152.06206 75947 +153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07773 82011 +155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08894 98898 +157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.06822 26747 +159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O" +162.10411 13263 +164.062 5303 +165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09334 86395 +169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 197125 +171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.0883 99010 +173.09174 10575 +178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09348 19040 +181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.1091 30888 +183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12019 76726 +185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" +189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09325 5846 +193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10936 8930 +195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True" +196.12472 63633 +197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.14032 69150 +199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True" +206.10913 15647 +207.03249 10277 +207.1022 6200 +209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True" +210.10408 7057 +211.06059 5893 +211.11182 74789 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" +211.14821 281095 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.11972 86130 +213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True" +221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" +222.13603 6735 +223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" +224.11958 5039 +225.043 13026 +225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True" +226.17166 102893 +227.02219 7074 +227.17506 15899 +236.15613 10882 +239.14314 254460 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" +240.14645 47499 +253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True" +254.16666 369947 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" +255.16995 72293 + +NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 357.16022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24ClN3O +INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" +79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" +90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" +91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" +128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +144.53047 18455 +145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.54082 21034 +154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" +258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O" +260.04019 12594 +286.07428 192635 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" +287.07794 31549 +288.07138 62836 +300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN" +307.168 13054 +314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O" +316.10306 13733 +342.13669 1229530 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" +343.14023 245419 +344.13367 393264 +345.13727 77896 +357.16022 196321 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" +358.16394 41554 +359.15714 62894 +360.16037 13107 + +NAME: Octrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2571.9 +PRECURSORMZ: 323.19928 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H25N3O +INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +167.05553 15075 +180.08072 11571 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +251.10548 17409 +252.11322 1118239 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" +253.11659 186776 +254.11986 13450 +323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False" + + +NAME: 1,2,7,9-Tetrachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.9 +PRECURSORMZ: 303.90103 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.98778 6354 +73.04684 6567 +85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06484 4142 +86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +94.04139 4548 +96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01514 5514 +109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.01517 10468 +111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +120.46843 15384 +120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.46689 14033 +122.46525 3680 +134.01515 8360 +135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +136.03082 3552 +149.04483 4254 +151.02409 4221 +151.9502 9670 +152.94872 11888 +153.06978 4280 +153.94743 6322 +168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +172.00293 7376 +172.9966 21538 +204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.96837 22104 +206.95769 12364 +207.96562 14000 +225.04291 4937 +229.00153 5594 +233.96333 7487 +240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +241.94058 9630 +242.93437 94620 +243.93771 11897 +244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" +268.97846 5468 +269.94031 6425 +270.92926 4632 +271.93719 6699 +303.90103 260618 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" +304.90427 34421 +305.8981 334570 +306.90143 42077 +307.89508 156830 +308.89838 20926 +309.89236 33012 + +NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2425.2 +PRECURSORMZ: 391.80484 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.0468 20803 +74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.0261 6456 +77.03856 6348 +78.9178 8668 +79.05423 6471 +80.91576 7084 +83.08552 6651 +85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +89.98778 8828 +90.49174 8445 +91.05425 5979 +98.01511 16245 +107.97599 18060 +108.48001 22263 +108.97455 8441 +109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47858 6054 +109.97312 10266 +117.93704 8905 +119.93414 8180 +119.97614 9775 +121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01498 19565 +125.46046 6226 +125.96446 65419 +126.96298 69545 +127.4647 12707 +127.96149 20839 +131.97606 12389 +132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97318 9984 +141.9371 13479 +142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 51923 +143.97601 17709 +144.94188 18971 +146.01502 43687 +147.06561 18438 +149.0448 9154 +160.93324 77641 +161.93175 136228 +162.43349 19574 +162.93025 70496 +163.92877 28645 +165.9371 9878 +167.97618 6187 +178.41757 9843 +178.91219 16019 +179.41629 13981 +179.91077 10258 +179.9761 17189 +180.41475 7403 +180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99159 47999 +182.99489 12459 +183.98874 20397 +195.90208 11277 +196.90062 26997 +197.89903 26065 +198.89761 15484 +204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +209.01154 10182 +215.95276 26088 +216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94971 25120 +218.95767 19208 +225.91385 6540 +227.02205 8703 +227.91083 12860 +234.97096 12098 +251.92938 204565 +252.93257 7752 +253.92644 231729 +254.92966 24022 +255.92352 75780 +256.92679 5940 +257.92053 7713 +281.05112 6353 +285.8905 22202 +286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88754 7511 +288.89548 53191 +289.90372 24319 +290.89264 32911 +299.06155 6560 +321.86697 285142 +322.86963 16682 +323.86395 579819 +324.8671 53344 +325.86102 360307 +326.86414 19326 +327.85797 112298 +329.85501 12438 +356.83582 130115 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83295 275554 +359.83771 21116 +360.82993 219693 +361.83466 25148 +362.827 59229 +363.83261 11157 +364.8241 21953 +391.80484 177578 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80176 427647 +395.7988 442617 +396.80209 29585 +397.79581 231105 +398.79929 11337 +399.79297 69810 +400.79651 9674 +401.78986 12786 + +NAME: 2,4,6-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1796.7 +PRECURSORMZ: 255.96082 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 54 +74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00349 158171 +93.01135 379941 +93.06997 180309 +94.0414 118311 +94.07775 93957 +95.08559 93738 +96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 342912 +99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51048 93264 +108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99184 497696 +110.99033 374867 +122.01512 175750 +123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03085 89742 +125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.06561 109760 +149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04637 1766477 +151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05749 89527 +160.00737 118048 +169.06474 263277 +178.96474 89327 +179.06033 177086 +184.00746 145972 +185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02303 6019998 +187.02635 805398 +188.02004 1977181 +189.02336 254876 +203.02576 83349 +213.0213 120860 +219.98413 495442 +220.99202 785101 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98114 413820 +222.98906 521690 +223.99228 107598 +224.98604 88073 +239.00105 101582 +255.96082 7689247 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.9642 1088212 +257.95782 7290703 +258.96121 963191 +259.9549 2322418 +260.95825 291612 +261.95203 252452 + +NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2473 +PRECURSORMZ: 425.76611 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl8 +INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 189 +79.05426 27586 +80.06208 19331 +83.08553 27022 +83.97617 29864 +85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10123 18890 +89.98786 69114 +90.49177 28120 +94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +103.05421 22009 +107.47224 64716 +107.97614 107505 +108.47074 40743 +109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.10123 68684 +109.97316 30321 +110.10456 21068 +119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +122.01518 26284 +124.95669 18175 +126.45906 53027 +131.97617 46700 +133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H" +133.97333 22666 +139.14807 18794 +141.06984 81948 +142.0777 76202 +142.44109 34112 +142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.08551 38967 +143.43953 51866 +143.94353 340929 +143.97614 72716 +144.44514 46383 +144.94211 144260 +145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +145.9406 28796 +146.015 76949 +152.06201 48449 +153.06979 136820 +154.07768 69625 +155.08545 297950 +155.97609 71136 +156.09331 114348 +157.97299 19890 +159.92555 45353 +160.92375 75938 +161.13242 69707 +161.92256 41453 +163.14806 73260 +165.06982 202704 +166.07768 42634 +167.08545 180807 +168.09332 101610 +169.10109 694668 +170.10445 142134 +171.11673 137438 +172.12012 37279 +175.14801 19825 +176.1559 41599 +177.16371 40634 +177.91374 268655 +178.4154 33808 +178.91226 133436 +179.08537 136058 +179.41383 55105 +179.9108 389281 +179.97592 55102 +180.09329 54353 +180.41243 54955 +180.9093 118996 +180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.10103 173318 +181.90784 46311 +181.97322 32086 +182.10889 26317 +183.11674 509802 +184.12009 112250 +185.13236 114292 +186.13968 44449 +190.07767 38556 +190.1676 838155 +191.08545 36612 +191.93405 26531 +192.09316 50704 +193.10114 94748 +194.10898 45548 +195.11673 140457 +196.12471 36203 +197.13242 189802 +198.14021 94421 +199.14803 309461 +200.15596 67829 +201.9135 18047 +202.07768 40823 +204.0936 23267 +204.18263 31164 +205.10114 38498 +206.10875 19955 +207.03236 17913 +207.11673 43039 +208.12474 18393 +209.13246 129910 +210.14047 54762 +211.14809 58460 +212.15631 77031 +212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.16371 56287 +213.88113 124056 +214.87974 172048 +214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" +215.87808 71574 +215.9529 59279 +216.87677 68912 +216.9563 36497 +217.94988 58482 +219.11687 23550 +223.14807 57316 +225.16374 380851 +225.91385 40933 +226.16644 257027 +227.91077 28757 +237.16376 64700 +238.87959 33329 +239.17947 65950 +242.19777 29644 +246.23451 71985 +247.23737 18423 +249.91377 86295 +250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.91103 49901 +253.19513 55496 +254.19795 42747 +254.91574 34386 +268.93234 20059 +269.22073 162034 +273.84891 33886 +279.21063 17843 +281.22656 199358 +285.89044 327277 +286.89383 91979 +287.88751 446306 +288.89069 98325 +289.88458 218972 +290.88803 46692 +291.88196 88833 +297.84799 24849 +307.24197 18507 +309.2576 426501 +310.26044 145286 +319.85141 36596 +320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5" +321.8486 71800 +322.85638 22803 +323.86307 65387 +324.85339 105331 +326.85062 40742 +335.27301 18607 +337.289 201784 +349.28839 22541 +355.82809 488848 +356.83151 100301 +357.82507 883249 +358.8284 162227 +359.82217 650631 +360.82538 156822 +361.81924 183510 +362.82257 55454 +363.81616 99003 +365.3201 290424 +390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True" +392.79419 133375 +393.80002 18889 +394.79114 104713 +395.79706 44485 +396.7883 92216 +398.78491 32389 +410.39124 19141 +425.76611 184224 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" +426.76935 75381 +427.76276 1402259 +428.76608 195587 +429.75974 1711690 +430.763 57542 +431.75684 1092960 +432.76032 145693 +433.7536 243125 +434.75699 52471 +435.75064 35264 + +NAME: Mirex +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2586.7 +PRECURSORMZ: 512.64551 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10Cl12 +INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N +INCHI: +SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 86 +94.96834 231901 +95.96679 126761 +105.93711 88933 +112.45268 97699 +113.45122 98670 +116.90597 399267 +117.93709 138020 +118.90304 580398 +118.9683 136787 +119.93417 90483 +119.99946 233471 +120.90007 142332 +129.93716 356842 +130.93568 199256 +131.93417 280617 +140.90594 594941 +141.93713 197128 +142.903 667466 +143.93416 130109 +144.90006 189489 +148.42004 95552 +153.93707 143383 +154.90294 69390 +155.93411 101282 +164.90588 445254 +165.90451 473129 +166.90294 536820 +167.93407 228847 +168.89995 111627 +189.937 273924 +190.90289 100238 +191.93407 207119 +200.88251 362528 +201.87181 178565 +202.87959 338494 +204.87663 103317 +224.90591 108962 +226.90298 92047 +234.84367 2962400 +235.84578 277015 +236.84068 4542710 +237.84392 421664 +238.83771 3008444 +239.83984 258351 +240.83473 892376 +241.83685 72354 +242.8318 147848 +259.87488 300924 +260.84091 91831 +261.87189 402656 +262.83816 73682 +263.86905 199623 +269.81265 3570182 +270.81592 217905 +271.80963 6830630 +272.81296 429664 +273.80661 5130262 +274.80994 336036 +275.80356 2275102 +276.80682 131951 +277.80063 467431 +282.8436 93393 +284.84073 154617 +286.83789 109277 +297.8486 86899 +305.81241 95847 +307.80951 189381 +309.80652 126769 +329.81238 420944 +331.80939 882280 +332.81229 84265 +333.80643 707434 +335.8035 295819 +337.80054 70572 +352.78116 122592 +354.77832 285214 +356.77527 218370 +358.77249 131841 +366.77832 115510 +367.78613 103137 +368.77554 118290 +369.78293 97713 +399.75009 121119 +401.74728 326085 +403.74429 358929 +405.7413 227519 + + +NAME: beta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1775.6 +PRECURSORMZ: 271.0274 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 96051 +84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.97314 88069 +86.98103 359906 +86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99665 169236 +95.9528 306359 +97.94987 198817 +98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99669 93585 +108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +109.96398 100678 +110.95768 2025179 +110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00742 248136 +112.9547 428432 +112.99661 137486 +120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96844 259760 +122.95764 421029 +123.96552 163100 +126.99449 126847 +128.00233 110454 +129.0101 226107 +132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96843 107178 +134.95766 307984 +136.97328 85105 +139.00572 349256 +141.00276 117920 +142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 404889 +145.96838 1290939 +146.9157 151827 +146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96541 823903 +148.97325 489367 +149.96242 142266 +155.92937 224069 +156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92648 228874 +158.9343 82047 +162.97112 98488 +168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" +170.93431 86533 +172.96669 930803 +174.96376 551988 +176.96089 93954 +179.92955 86736 +180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94054 631383 +182.93419 7765628 +183.93758 506364 +184.93121 2517101 +185.93463 164683 +186.92825 261587 +216.91392 3001600 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.91725 269600 +218.91092 3878263 +219.91429 286021 +220.90796 1933846 +221.91126 132336 +222.90498 416786 + +NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1732.4 +PRECURSORMZ: 281.05096 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 417274 +86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99664 136765 +91.05422 141238 +93.0335 138418 +95.95278 331149 +97.94984 194848 +98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95766 1887936 +110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.0074 320416 +112.95468 384484 +120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96836 235192 +122.95761 529711 +126.99446 199962 +128.00227 215272 +129.0101 309819 +132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96838 129866 +134.95761 296741 +139.00569 506250 +141.00273 159056 +142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 470445 +145.96834 1843600 +146.95738 229861 +146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96538 1286384 +148.97322 400014 +149.96245 225706 +155.92934 537858 +157.92641 531812 +159.92339 157520 +162.97104 179670 +172.96664 1385287 +174.9637 858189 +176.96086 131355 +179.92934 137941 +180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 970679 +182.93413 12281422 +183.93747 776387 +184.93117 3885810 +185.93452 272499 +186.92819 359296 +215.90608 134866 +216.91385 3267066 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90314 424734 +218.91086 4126228 +219.91422 304314 +220.9079 2064129 +221.91126 140613 +222.90491 459059 + +NAME: Lindane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1798 +PRECURSORMZ: 281.05078 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 343059 +86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99662 143638 +93.03351 162118 +95.04912 101671 +95.95278 318129 +97.94984 188959 +98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +110.95764 1817828 +110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00736 345511 +112.95464 433826 +112.99654 200756 +120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96833 230116 +122.9576 476719 +123.96544 138736 +126.99448 167405 +128.00226 153590 +129.01007 358017 +132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96841 103966 +134.95764 253360 +139.00568 578669 +141.0027 190310 +142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91862 383260 +144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96832 1566089 +146.95738 176457 +146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96536 1044378 +148.97318 611728 +149.96242 189060 +155.92929 436670 +156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92636 445280 +158.9342 106663 +159.9234 123390 +162.97105 132617 +172.96664 1083530 +174.9637 670213 +179.92938 105015 +180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 798400 +182.93411 9692896 +183.93745 680038 +184.93114 3163616 +185.93451 205882 +186.92819 316104 +215.90605 329321 +216.91383 2616866 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90306 588985 +218.91086 3429776 +219.91414 418581 +220.9079 1628241 +221.91106 141636 +222.90492 363600 + +NAME: delta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1842.6 +PRECURSORMZ: 281.05093 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 81808 +84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98099 275758 +86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.9966 125559 +95.95277 237072 +97.94983 124336 +98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95763 1228166 +110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00737 242137 +112.95466 285821 +112.99653 120468 +120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96838 177990 +122.95759 395447 +123.96545 109075 +126.9945 130020 +128.00226 120090 +129.01009 229560 +131.08551 86136 +132.09331 286660 +132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.9576 175381 +139.00566 284244 +141.0027 97317 +142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91859 316056 +145.96832 1107286 +146.95737 134826 +146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96533 788565 +148.97316 351841 +149.04472 106503 +149.96242 145401 +155.92929 310095 +156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92638 310487 +159.92337 99730 +162.97104 103588 +172.96663 731409 +174.96368 513795 +179.92935 90047 +180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94044 604221 +182.93413 7615834 +183.93747 530051 +184.93115 2379905 +185.93456 150188 +186.92816 261535 +215.90605 242267 +216.91385 2368914 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90308 446416 +218.91084 2981816 +219.91418 321257 +220.9079 1422470 +221.91119 116297 +222.90492 315058 + +NAME: epsilon-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1865.9 +PRECURSORMZ: 281.05087 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N +INCHI: +SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +81.06989 152702 +82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98101 283576 +86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99663 125194 +91.05424 106450 +93.06989 158446 +95.08552 100721 +95.9528 233464 +97.94984 143632 +98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06988 296837 +108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95767 1247905 +110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00739 221602 +112.95469 275146 +112.99657 128338 +120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96841 174392 +122.95764 459008 +123.96548 95208 +126.99451 163314 +128.00226 160616 +129.0101 267281 +132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95764 169142 +139.00571 368698 +141.00276 121188 +142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91867 401776 +144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96837 1567280 +146.95738 171615 +146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96539 1041368 +148.97316 376093 +149.96248 177884 +155.92934 407584 +157.92642 407006 +159.92348 130633 +162.97107 132921 +172.96669 1120919 +174.96374 678249 +176.96088 94831 +179.92947 145486 +180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94051 719388 +182.93417 8633910 +183.9375 609149 +184.9312 2783688 +185.93459 191050 +186.92824 299606 +215.9061 371951 +216.9139 1742588 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90309 565640 +218.91093 2216978 +219.90021 362516 +220.90796 1072220 +221.91115 116501 +222.90498 216193 + +NAME: Pentachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1554.6 +PRECURSORMZ: 247.85138 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6HCl5 +INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04676 364776 +83.9761 512048 +88.9566 338761 +89.95515 291683 +94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97608 393485 +105.9371 341048 +106.93564 482397 +107.97605 3027434 +108.97946 331676 +109.97312 1002613 +117.93704 980587 +119.9341 638600 +123.92545 374543 +124.92394 502738 +125.92247 345898 +130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +141.93704 1531404 +142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.93408 1129393 +144.94188 1369258 +158.93973 314515 +166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" +168.91855 400213 +176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +177.91357 1846280 +178.9028 1333999 +179.9106 1770860 +180.89984 516547 +181.90764 582234 +195.92409 324503 +197.92116 242608 +212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.87181 480949 +214.87953 2892730 +215.88255 382112 +216.87657 1383853 +218.87372 314371 +240.88866 2019893 +242.88576 2530689 +244.88281 1256784 +246.8799 262926 +247.85138 14920448 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" +248.85472 985790 +249.84834 23894644 +250.8517 1550090 +251.84531 15203124 +252.84865 896086 +253.84238 4936534 +254.84575 305542 +255.83942 769271 + +NAME: Hexachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1744.5 +PRECURSORMZ: 281.81253 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6Cl6 +INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl" +71.08552 382184 +75.02605 1021127 +87.04404 610367 +88.45273 156594 +89.03851 155843 +94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +96.98398 331128 +105.93717 655143 +106.93568 804273 +107.93418 431393 +117.9371 752050 +119.93417 461349 +129.9371 239527 +131.93419 184843 +140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.9371 3602775 +142.90298 778037 +143.93411 2203985 +144.93742 252052 +145.93115 332172 +164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" +166.90286 191535 +176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" +178.90289 1562723 +180.89992 497093 +197.13231 210614 +211.87474 2434128 +213.87176 3006915 +214.87502 194827 +215.86882 1516281 +217.86581 327010 +246.84361 2669540 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" +248.84064 4360202 +249.84308 271439 +250.83769 2734454 +252.8347 890719 +274.84982 224693 +276.84674 342538 +278.84402 236546 +281.81253 7820156 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" +282.81589 506675 +283.80948 15203980 +284.81287 989666 +285.80646 12114351 +286.80984 798560 +287.8035 5219412 +288.80692 310973 +289.80057 1266524 +291.79761 166467 + +NAME: 2,4'-Dichlorodiphenyldichloroethylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2107.7 +PRECURSORMZ: 315.93729 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +98.01513 347713 +99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01131 1108692 +105.51301 175727 +106.00983 330483 +109.99178 325102 +110.99029 245844 +121.99178 507204 +122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.99815 218896 +125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +139.98009 224579 +140.97861 232773 +149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04634 514923 +163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +169.96837 260238 +171.96541 191752 +174.04633 1201023 +175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06526 617277 +193.06473 292976 +199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +210.02303 1979445 +211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +212.02004 633392 +213.02798 194279 +244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" +245.99974 16682564 +247.00301 2590782 +247.99667 10858925 +248.99998 1604505 +249.99373 1826956 +250.99702 254898 +279.96072 392015 +280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" +281.95779 408405 +282.96579 791907 +284.96292 237202 +315.93729 2722342 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" +316.94058 387267 +317.9343 3443356 +318.93765 500840 +319.9313 1639326 +320.93466 240583 +321.92834 344672 + +NAME: 2,4'-Dichlorodiphenyldichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2185.6 +PRECURSORMZ: 301.05832 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +73.04679 131354 +74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52684 168585 +87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +96.03378 185607 +98.01511 114628 +99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +136.00738 306702 +137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00444 170033 +139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04478 232713 +151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06187 171356 +163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06189 715588 +165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0731 892465 +174.04626 200568 +176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08101 167836 +199.03073 3164483 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.0386 2224420 +201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" +202.03563 809119 +203.039 130910 +212.03862 1373955 +213.04192 258939 +214.03564 441187 +225.04282 242563 +227.03664 199273 +235.00748 11147123 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01079 1229978 +237.00444 7034778 +238.00777 782476 +239.00148 1067891 +239.09473 170807 +245.99968 129434 +247.99655 148575 +299.06155 178785 + +NAME: 2,4'-Dichlorodiphenyltrichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.2 +PRECURSORMZ: 321.92813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52686 99307 +87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +95.08556 54098 +96.03386 84142 +98.01511 73628 +99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01132 139916 +106.00983 68583 +122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00743 264563 +137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +138.00446 122629 +139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.0448 101467 +150.04646 108714 +151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +162.04633 55993 +163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06194 426916 +165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 423620 +169.96838 74595 +170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" +171.96542 60952 +172.97319 85674 +174.04628 144912 +175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06525 219859 +178.07756 124331 +193.0648 55929 +199.03081 961054 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03867 842271 +201.02788 433569 +202.03577 280363 +203.0389 58632 +210.02304 143105 +211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +211.06042 88326 +212.0387 982343 +213.04192 164529 +214.03571 299552 +232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2" +235.00755 5386767 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01086 745878 +237.00452 3435183 +238.00786 476798 +239.00159 583055 +240.00508 74517 +245.9997 865812 +247.00273 174524 +247.99672 583312 +248.99971 114885 +249.99384 103538 +280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" +281.97662 202429 +282.96576 137895 +283.97366 175790 +284.9628 60788 +285.97092 53943 +315.93722 135226 +317.93433 160217 +319.9313 74795 + + +NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2339.3 +PRECURSORMZ: 319.89587 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +70.07767 2036 +77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.07768 3058 +83.97614 6197 +84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +92.06209 4710 +96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.98249 7298 +99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +104.06208 6710 +105.06992 5648 +106.07769 2621 +109.10122 2898 +112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +114.97585 3986 +115.05426 5949 +121.0647 23604 +124.03071 3694 +131.08556 4713 +146.07253 2568 +150.04442 6189 +157.10101 2073 +157.99173 5469 +159.94757 9133 +160.94627 7867 +166.07744 4011 +167.05536 4300 +169.03456 3674 +173.13238 2633 +184.08829 6706 +192.98012 2529 +193.96837 54233 +194.9959 2409 +195.96542 39275 +196.97511 4054 +197.13187 2283 +207.03224 3611 +207.10199 3165 +208.03175 2517 +220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O" +225.04289 13755 +227.92934 4071 +228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3" +230.93425 12714 +230.9808 2425 +239.17924 2598 +256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" +257.93555 8501 +258.92932 44747 +260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" +262.92346 2084 +268.97861 2141 +282.05096 2501 +283.03036 2806 +284.92712 22368 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92426 21218 +288.92075 6964 +319.89587 68609 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" +320.89963 19553 +321.89291 201528 +322.89581 15220 +323.88989 78287 +324.89316 4390 +325.88702 5397 +356.07016 17772 +400.98398 2025 + +NAME: 2,4,4'-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1905.2 +PRECURSORMZ: 255.96072 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00346 162225 +93.01131 624346 +94.00983 177287 +98.01511 348515 +99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +109.99179 509319 +110.99031 437917 +122.01505 173550 +123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 121914 +125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04633 2123600 +151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05743 136887 +160.00731 174886 +169.0647 381472 +179.06027 251090 +184.00728 147058 +185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02295 7140482 +187.02626 968763 +188.01996 2351637 +189.0233 237938 +219.98402 467887 +220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98102 380332 +222.98904 230166 +255.96072 10793160 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.96405 1401491 +257.9577 10422625 +258.96109 1264260 +259.95474 3346546 +260.95807 411088 +261.95181 365239 + +NAME: 2,2',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2135 +PRECURSORMZ: 323.88284 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 81 +73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04685 53340 +73.51125 59996 +74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 51376 +92.0035 259166 +92.5052 52327 +93.00208 85932 +96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 260689 +99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9762 83899 +108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.98254 309832 +110.98106 104312 +119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01511 204103 +123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97234 511145 +127.97086 576667 +128.4725 63082 +128.96938 164455 +131.9762 63983 +137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95284 77054 +144.45683 45391 +144.95134 157259 +145.45546 54036 +146.01509 188732 +147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03073 179377 +149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 61544 +161.94116 68060 +162.93964 75797 +163.9382 67183 +181.99173 80837 +182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00738 1189237 +184.9966 49662 +185.01071 197139 +186.0044 413810 +187.00778 48114 +193.96841 54801 +205.92654 60721 +217.96851 416228 +218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96552 305748 +220.97353 187740 +221.96256 73169 +236.98686 72373 +238.98399 48982 +246.9825 79209 +253.94518 3888313 +254.94844 421478 +255.94218 3700773 +256.9455 395366 +257.93924 1194810 +258.9426 90453 +259.93628 133179 +287.90637 54496 +288.91412 1152832 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.91681 180443 +290.91113 1581260 +291.91388 164712 +292.9082 700410 +293.91098 62132 +294.90521 164324 +323.88284 2519352 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.8862 253157 +325.87982 4484672 +326.88315 453855 +327.8768 2812167 +328.88016 331733 +329.87387 899687 +330.87717 113344 +331.87085 152004 + +NAME: 2,3',4,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2262.5 +PRECURSORMZ: 323.88257 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 189857 +93.00198 69927 +98.01509 182582 +99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 56733 +108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98245 208258 +122.015 124258 +123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 372193 +127.47389 58260 +127.97074 327513 +128.96925 78844 +132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 68973 +144.9512 101142 +146.01497 87971 +147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 117157 +149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93951 64638 +181.99155 57645 +182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00722 833968 +185.01054 166521 +186.00423 268578 +203.92932 79849 +205.92633 77316 +217.96829 343836 +218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96532 244678 +220.97337 115430 +221.96231 54197 +236.98679 89669 +246.98233 69443 +253.94498 2202976 +254.94827 311280 +255.94197 1979242 +256.94528 280347 +257.93903 611890 +258.94235 83724 +259.93622 52433 +287.90594 47028 +289.90302 131453 +290.91144 53359 +291.91907 91471 +323.88257 2916298 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88596 383362 +325.87955 4664260 +326.88287 585781 +327.87649 2744785 +328.87982 371195 +329.87357 928666 +330.8768 124664 +331.87054 133304 + +NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.3 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +73.04677 37322 +74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 65446 +85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49171 37211 +91.05424 37488 +91.49025 34765 +98.01511 172025 +107.97614 49246 +108.48 59586 +108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.47859 71962 +109.98247 259236 +119.97612 55278 +120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 147119 +123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 166625 +126.96297 137117 +127.96152 53454 +131.97612 90947 +132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95274 477648 +144.45442 39984 +144.95125 623040 +144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45291 63006 +145.94977 266997 +146.015 149023 +146.45143 35546 +146.94829 47659 +147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 101898 +149.04475 43584 +156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 61243 +161.43738 36083 +161.93176 63881 +162.43587 58508 +170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +179.92001 102524 +180.91856 121919 +180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91713 37788 +181.99161 246728 +182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 96091 +184.99641 39095 +203.92938 41978 +204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4" +215.95274 40255 +216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1054255 +218.97166 204929 +219.96539 671639 +220.96874 80982 +221.96242 111605 +225.0428 37277 +227.92924 48760 +229.92635 43381 +237.89034 38952 +239.8875 62659 +251.92935 229459 +252.93759 212847 +253.92645 220901 +254.93457 204139 +256.93176 63527 +287.9061 2293216 +288.90939 308496 +289.90311 2906178 +290.90637 378323 +291.90015 1211029 +292.90338 182757 +293.89722 304835 +294.90036 38263 +322.87479 486244 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87903 84400 +324.87183 781733 +325.87616 58304 +326.86887 491506 +327.87302 57032 +328.86588 149591 +357.84372 1755078 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 227966 +359.84067 3308778 +360.84402 427879 +361.83768 2589457 +362.8411 338154 +363.83466 1091533 +364.83798 147240 +365.8316 254076 + +NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2293.5 +PRECURSORMZ: 367.8283 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04681 57476 +73.5112 29476 +74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 56218 +85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49173 44002 +90.99567 32472 +91.05427 27277 +91.49959 30919 +96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 133004 +99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 84343 +108.48003 50116 +108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48566 54479 +109.9825 215494 +110.98105 61171 +119.97614 49388 +120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 119989 +123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 145901 +126.96298 139985 +127.96149 45906 +131.97614 77638 +132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 43869 +134.98088 36438 +137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95279 426571 +144.45441 46231 +144.95128 518072 +144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45294 59909 +145.9498 375499 +146.01502 146001 +146.4514 27963 +146.94827 51493 +147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 82838 +149.04477 38976 +155.97597 38072 +156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 46142 +160.93318 31362 +161.43715 39863 +161.9317 55568 +162.43587 60388 +162.93028 40911 +163.43442 39603 +168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.9201 61517 +180.91866 105500 +180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91719 31389 +181.99167 171559 +182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 80929 +184.99661 45156 +191.95267 32998 +193.94952 25740 +201.01007 28268 +203.92946 46036 +204.91864 27706 +205.92651 44218 +215.9528 32365 +216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 914005 +218.97163 174850 +219.96542 573949 +220.96875 82699 +221.96249 94643 +225.04279 34534 +227.9294 34191 +229.92654 34162 +234.97116 27562 +237.8904 26616 +239.88756 32340 +251.92949 188559 +252.93764 185949 +253.9265 225013 +254.93463 178664 +255.92358 91846 +256.93185 63653 +270.94806 36967 +272.94516 26749 +280.94339 29758 +287.90616 1931071 +288.90942 262630 +289.90314 2492554 +290.90637 318058 +291.90021 1180105 +292.90341 148383 +293.89728 267800 +294.90008 29057 +322.87488 566478 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87881 99462 +324.87186 932705 +325.87595 121902 +326.8689 579577 +327.87176 72427 +328.86597 185670 +330.86307 28803 +357.84375 1294426 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84711 162895 +359.84073 2498988 +360.84415 310415 +361.83774 1928409 +362.8411 245951 +363.83472 820674 +364.83807 103641 +365.8316 195654 + +NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.8 +PRECURSORMZ: 391.80481 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 122 +73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.0468 39971 +74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97613 42210 +85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98776 40502 +90.49173 45364 +90.99559 27944 +91.05424 30969 +95.9761 22043 +97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 61238 +106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.47217 27740 +107.97608 102915 +108.47995 57727 +108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.0151 58007 +117.9371 21693 +119.9761 44531 +119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01507 72476 +125.46052 34042 +125.96443 203426 +126.45897 55841 +126.96295 200972 +127.46461 34183 +127.96147 56168 +130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.9761 86933 +132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97319 34141 +141.9371 26207 +142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94345 129582 +143.976 29648 +144.94194 57527 +146.01498 170141 +147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97597 41708 +156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.97296 26358 +160.93321 275102 +161.43491 39307 +161.93175 455646 +162.43341 49854 +162.93027 222075 +163.43188 35040 +163.92874 87935 +166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.9761 40242 +168.94196 23075 +178.41779 25465 +178.91216 42363 +179.41618 34941 +179.91072 44525 +179.97597 100996 +180.41473 45014 +180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99155 179822 +182.99496 33027 +191.95273 42602 +193.94974 25912 +195.9019 31066 +196.90054 74280 +197.89903 56754 +198.89754 38073 +203.92952 26883 +204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +206.9763 20614 +214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3" +215.95273 137657 +216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94974 119056 +218.95775 78085 +219.94693 30079 +237.8904 20626 +251.92937 726661 +252.93256 139554 +253.92639 717337 +254.92966 96889 +255.92346 195870 +256.92676 31453 +261.89026 21240 +263.88751 32346 +285.89047 103154 +286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88745 151855 +288.89545 191413 +289.88464 85894 +290.89255 94385 +291.90131 37011 +321.86694 1209727 +322.87012 160656 +323.86392 1933824 +324.8671 247500 +325.86096 1138098 +326.8641 153575 +327.85797 360189 +328.86121 50951 +329.85492 25574 +356.83578 309802 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84088 47489 +358.83282 517099 +359.83777 90974 +360.82986 440087 +361.83398 69329 +362.82694 180250 +363.83026 22548 +364.82376 28817 +391.80481 803866 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +392.80817 104528 +393.80167 1690056 +394.80502 232676 +395.79871 1517478 +396.80212 216255 +397.79572 817244 +398.79916 119227 +399.79269 220494 + +NAME: 2,2',5,5'-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.4 +PRECURSORMZ: 289.92169 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.0468 80242 +74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 567988 +92.50509 85530 +93.00199 198648 +96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01507 404479 +99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51041 78043 +108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 853173 +110.49343 97244 +110.99026 579734 +111.98881 85321 +122.01504 252879 +123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.0307 133618 +126.97225 267640 +127.47623 73300 +127.97077 254758 +128.4747 72290 +128.96934 80746 +135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.95906 116038 +146.01498 100325 +146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 135381 +149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 1694279 +151.04958 235049 +158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +160.00728 74173 +169.96825 89886 +184.00725 795416 +185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00429 337156 +187.01213 154308 +193.96826 82187 +203.02562 305147 +205.02272 95630 +213.02127 202593 +219.98395 7135788 +220.98724 927331 +221.98093 4612360 +222.98428 591045 +223.97798 763507 +224.98137 92759 +253.94502 129445 +254.95282 3046484 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.95593 477836 +256.94983 2943332 +257.95288 384284 +258.94696 913976 +259.94989 106619 +260.94409 100056 +289.92169 4850866 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92505 625450 +291.91867 6226534 +292.92203 807667 +293.91571 2993889 +294.91898 378662 +295.91266 648459 +296.91586 79360 + + +NAME: 2,3',4,6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1958 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 345697 +93.00201 111447 +96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01508 239063 +99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.99177 414078 +110.99027 278224 +111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +121.02834 84986 +122.01504 148529 +123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03072 54174 +126.97225 181145 +127.47397 57521 +127.97076 165187 +128.9693 58802 +146.015 98418 +147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +147.06548 86753 +148.03066 69753 +149.02322 1010868 +150.04628 971692 +151.04956 137323 +160.0072 56012 +177.09088 57300 +182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 527912 +185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00426 222024 +187.01215 91797 +193.9682 60086 +203.02564 159382 +205.02277 57946 +205.08565 57595 +213.02129 110882 +218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" +219.98398 3719134 +220.98724 579427 +221.98097 2286110 +222.98425 322337 +223.97798 390997 +253.94499 148375 +254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94209 187557 +256.94998 349915 +257.9393 94393 +258.94702 103314 +289.92172 4329966 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92511 612410 +291.9187 5407150 +292.92203 783945 +293.91571 2553950 +294.91888 377218 +295.91263 535235 +296.91598 73875 + +NAME: 2,3',5',6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1964.7 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 10022139 +93.00198 3206603 +98.01509 7002333 +99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 9472445 +110.99026 7249389 +122.01502 2568782 +123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 4695100 +127.47616 1590950 +127.97076 4936486 +128.47467 1699812 +144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +146.01492 1600908 +146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03066 2657064 +149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 28800946 +151.04962 2782250 +169.96837 1575990 +184.00726 15267581 +185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.0043 6247950 +187.01201 3361732 +203.02566 2998792 +219.98396 114490120 +220.98727 15845796 +221.98094 75084184 +222.98424 10050279 +223.97798 12443963 +224.98134 1557077 +253.94496 3163522 +254.9529 17607464 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94205 5443356 +256.94998 17173664 +257.95276 3018352 +258.94696 5393340 +289.92172 122066280 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92508 15353658 +291.9187 154295952 +292.92203 20451212 +293.91568 61936836 +294.91894 9001801 +295.91263 11631765 +296.91598 1904012 + +NAME: 2,2',3,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2134.2 +PRECURSORMZ: 323.88272 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 828937 +74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +83.97614 948542 +85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 828504 +92.00346 4153861 +92.50514 619015 +93.00204 1172871 +96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01511 3613357 +99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97612 1159370 +108.98399 5734263 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.48568 742034 +109.98249 4221164 +110.981 1390199 +119.97619 789206 +120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +122.01507 3084588 +123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 616613 +126.97229 8263970 +127.47397 1095289 +127.9708 8049811 +128.47246 890525 +128.96932 2529931 +131.97607 880075 +132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +134.01502 785739 +134.981 694237 +137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95277 1944843 +144.45679 667913 +144.95129 2619597 +145.45532 834756 +145.94984 1074221 +146.01508 3121011 +147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 2710110 +149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 883768 +158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +162.93959 939836 +163.93811 645968 +181.99165 1207834 +182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00729 18871096 +185.01062 3407926 +186.00435 6227024 +187.00768 727016 +193.96832 875071 +205.92641 584848 +217.96838 6022010 +218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96542 4627166 +220.97346 3082795 +221.96242 1099147 +222.97046 618837 +236.98692 1136109 +238.98372 682602 +246.98245 1204291 +248.97952 815047 +253.94508 57280164 +254.94836 7761293 +255.94206 55440044 +256.9454 7009622 +257.93912 17478932 +258.94244 2150148 +259.93622 2007112 +287.90591 785468 +288.914 23386100 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.9169 3832980 +290.91101 29685224 +291.91394 4005193 +292.90805 14183492 +293.9111 1775306 +294.90497 2984590 +323.88272 35021692 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88605 4293714 +325.87967 55625832 +326.883 7154100 +327.87665 34696428 +328.87997 4499654 +329.87372 11441034 +330.87711 1418243 +331.87076 1811195 + +NAME: 2,3,3',4,5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2258.7 +PRECURSORMZ: 323.88266 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00344 3230023 +93.00199 968051 +98.01511 2377935 +99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97609 1234356 +108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98248 3404975 +122.01504 2039627 +123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97226 5951016 +127.97076 5522212 +128.47243 704096 +128.96927 1830038 +131.97609 1113315 +132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 2042551 +144.95128 2883706 +145.94977 1107744 +146.01503 2175366 +147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1605556 +149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 15100134 +184.99654 711499 +185.0106 2250271 +186.00429 4730404 +193.9682 768854 +217.96837 5214658 +218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96535 4231638 +220.9735 2006493 +236.98671 956661 +246.98244 932084 +253.94501 38403068 +254.9483 5545256 +255.94203 36823152 +256.94534 3474397 +257.93909 11322146 +258.94244 1595360 +259.93619 1010009 +287.9061 1353893 +288.91422 1334546 +289.90314 1845523 +290.91119 1870134 +323.88266 43504888 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88602 3190552 +325.87961 69130656 +326.88296 5999174 +327.87656 43809764 +328.87994 5217890 +329.87363 13903349 +330.87698 1536312 +331.87064 2172725 + +NAME: 3,3',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2316.2 +PRECURSORMZ: 323.88278 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 860068 +85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00346 3116206 +93.00201 1008347 +98.01513 2732094 +99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97613 934995 +108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.9825 3377600 +110.98101 1075884 +122.0151 1821010 +123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.9723 6111749 +127.47396 862206 +127.97081 5795984 +128.96933 1829834 +132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95281 1700985 +144.95132 2217990 +145.94981 882647 +146.01504 1415864 +147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 1831282 +149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93965 883833 +181.99164 899784 +182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00734 13264301 +185.01067 2448793 +186.00436 4226800 +217.96843 5755302 +218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96545 4241614 +220.97359 2342590 +221.96252 1004010 +236.98683 1022114 +246.98244 1003759 +253.9451 34761116 +254.94846 4932495 +255.94211 33294622 +256.94546 4374900 +257.93915 10524256 +258.9426 1364412 +259.93628 1144513 +287.90622 1272897 +289.9032 1959947 +291.90027 1307598 +323.88278 47302104 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" +324.88611 6032019 +325.87973 75422216 +326.88306 9608936 +327.87665 47349400 +328.88004 6017132 +329.87369 15151001 +330.87704 1884597 +331.87082 2327663 + +NAME: 2,3',4,4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2305.4 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 92 +73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51123 663367 +74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 998969 +85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 938040 +90.99562 645830 +96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 2406776 +99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97614 1442993 +108.48004 1052114 +108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48563 1050958 +109.9825 3702698 +110.98102 955794 +119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 2094049 +123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 2576642 +126.96302 2626334 +127.96146 787590 +131.97607 1444228 +132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97305 811757 +134.98096 660191 +143.95281 6949772 +144.45444 783555 +144.95129 8602262 +145.45294 1003153 +145.94981 6544343 +146.015 2706630 +146.94833 1072226 +147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1428140 +157.99167 880584 +161.43727 1004084 +161.93185 812571 +162.43571 1630895 +162.93036 647704 +163.43433 1031423 +168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" +179.9201 936038 +180.91864 1703436 +180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99162 3164480 +182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98872 1449937 +184.99651 991955 +203.92941 801798 +205.92648 847739 +215.9528 576653 +216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 15290175 +218.95776 1132590 +218.97171 3016501 +219.96544 9521972 +220.96875 1373041 +221.96251 1576848 +227.92937 662560 +229.92647 597331 +251.92946 3722046 +252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 4167814 +254.9346 3586176 +255.92349 1614014 +256.9317 1169147 +287.90616 31820882 +288.90948 4399560 +289.90314 40485136 +290.90652 5437886 +291.90018 19605134 +292.9035 2509861 +293.89728 4191456 +322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86426 1060358 +324.87192 4496002 +325.88031 1103428 +326.86893 2946534 +328.86588 924025 +357.84381 29869508 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 3866049 +359.84076 57028544 +360.84412 7236262 +361.83771 44783812 +362.84116 5676280 +363.83475 18634246 +364.83789 2427742 +365.8316 4302496 +366.83496 572278 + +NAME: 2,3,3',4,5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2357.8 +PRECURSORMZ: 357.84369 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +83.97616 294491 +85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +91.49953 283128 +97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 281507 +99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97608 369111 +108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48558 387763 +109.98245 1440639 +117.93705 337337 +119.9761 662423 +121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01502 771255 +125.96442 1266073 +126.4661 469269 +126.96294 1219177 +127.46696 284794 +127.96144 370956 +130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1442170 +132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97316 427863 +137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.93709 752446 +142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.95274 3565736 +144.45436 410113 +144.95126 3051477 +145.4529 489107 +145.94975 2040617 +146.01498 660408 +146.94827 302051 +147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 1193733 +155.976 686115 +156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.9332 479063 +161.43729 318829 +161.93172 885015 +162.43593 434564 +162.93028 514086 +163.43434 281251 +165.937 240996 +166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3" +179.92006 424405 +180.91855 279969 +181.99159 636678 +182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98869 498377 +184.99644 448225 +193.96831 312512 +201.91365 313873 +216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96834 8389829 +218.95766 336845 +218.97162 1529098 +219.96535 5302854 +220.96874 812624 +221.96239 939484 +225.91354 407466 +227.91072 344461 +238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5" +250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5" +251.92937 1710636 +252.93752 1529643 +253.92641 1861917 +254.93452 1343625 +255.92345 771049 +256.93155 451566 +263.8877 253133 +273.84851 239282 +286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True" +287.90607 15321887 +288.90939 2391700 +289.90305 19137548 +290.9064 2805571 +291.90012 8967636 +292.90341 1243676 +293.89719 1968694 +294.90045 260167 +321.86688 456940 +322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86408 1063280 +324.87186 1337288 +325.87997 909981 +326.8689 909766 +327.87738 399537 +328.86572 300288 +357.84369 12992713 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84708 1856743 +359.84064 23564186 +360.84399 3399987 +361.83758 18467184 +362.841 2580178 +363.8346 7369355 +364.83792 1125528 +365.83151 1612944 +366.83478 258171 + +NAME: 2,3,3',4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.1 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 97 +73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 888113 +74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97616 1526535 +85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 1248544 +90.99564 830658 +91.49023 894521 +97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 3617165 +99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9761 2254180 +108.48005 1358138 +108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.4786 1433628 +109.98252 5312850 +110.981 1364056 +119.97611 1175901 +121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01506 3341147 +123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 4264626 +126.963 3894158 +127.96148 1312804 +131.97615 2122677 +132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 1194141 +134.981 1058660 +143.95281 9675491 +144.45444 1069360 +144.95131 12390048 +145.45296 1478164 +145.9498 9017158 +146.01502 3783948 +146.94832 1226440 +147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 2326924 +155.97601 847179 +156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99176 1209532 +160.9332 1034838 +161.43747 884724 +161.93181 1728172 +162.4357 1288316 +162.93034 1094655 +163.43446 823267 +168.9418 1008663 +178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.92004 2443621 +180.91858 3005291 +180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.9171 899890 +181.99164 4571687 +182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 1973912 +184.99644 1452372 +204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.92647 841973 +215.95279 1051354 +216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.9684 22377460 +218.95779 1576934 +218.97174 4294898 +219.96542 14193202 +220.96875 2031920 +221.96251 2304943 +227.92946 916763 +229.9265 891234 +251.92946 5269947 +252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 5806923 +254.93456 5061928 +255.92364 2290014 +256.93173 1722982 +287.90616 45088884 +288.90945 6196442 +289.90314 59052752 +290.90646 7574166 +291.90018 28169676 +292.90353 3448884 +293.89725 5903061 +322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86414 1393039 +324.87201 5498215 +325.88 1072410 +326.86902 3467760 +328.86612 1026676 +357.84381 42607844 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 5473458 +359.84076 82236640 +360.84412 9960571 +361.83771 65406020 +362.8411 8307757 +363.83472 27444266 +364.83804 3473612 +365.83157 6450292 + +NAME: 2,3,3',4',5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2360.8 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51115 91322 +74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 98881 +85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 89333 +98.01509 225434 +107.9761 167810 +108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.47864 122336 +109.98246 518143 +110.98093 103489 +122.01506 144111 +125.96446 384918 +126.96297 218407 +127.9615 97388 +132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97313 114920 +134.98091 80850 +143.95276 815390 +144.95126 946592 +145.45296 135219 +145.94977 711756 +146.01497 302571 +146.94824 145203 +147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03062 155194 +155.976 94804 +156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +161.93175 198254 +179.92004 163013 +180.91862 247130 +180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 243818 +182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +215.95264 95630 +216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1874667 +219.96538 1460507 +221.96242 234049 +227.92929 97301 +251.9294 481983 +252.93759 283269 +253.92644 248543 +254.93457 392285 +255.9236 147868 +256.93167 91341 +287.9061 4360092 +289.90308 5085083 +291.90015 2231100 +292.90344 100469 +293.89719 614535 +324.87192 131577 +326.86899 86336 +357.84372 3741015 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 137305 +359.8407 7998616 +360.84406 219766 +361.83765 6181728 +362.84106 418871 +363.83469 2647986 +364.83792 132998 +365.8316 613472 + +NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.6 +PRECURSORMZ: 391.8049 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +83.97612 850771 +85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98778 744837 +90.49172 869000 +90.99555 556373 +95.9761 396846 +97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 1184580 +107.4722 377646 +107.97611 1843994 +108.48001 947860 +108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47855 465996 +109.97317 377732 +119.97607 965078 +121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 1032812 +125.4605 481384 +125.96442 2729466 +126.45908 832848 +126.96295 3234580 +127.46458 577505 +127.96147 1035292 +130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1901284 +132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.9731 832827 +142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 3052032 +143.97606 912445 +144.94199 1849272 +145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +146.01498 2816083 +147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97592 643607 +156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.93323 4261446 +161.43488 527440 +161.93172 5616810 +162.93024 4427104 +163.43192 385800 +163.92874 1136300 +166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.97598 532801 +168.94173 491041 +177.9138 520576 +178.91214 776584 +179.41621 717685 +179.91071 748976 +179.97597 1560750 +180.41482 687004 +180.90932 467136 +180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 2960392 +182.99484 582080 +183.98863 664792 +191.95254 463413 +195.90207 515974 +196.90053 1237884 +197.89908 1155779 +198.89745 626518 +215.9527 2484207 +216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94972 1323736 +218.95773 1026709 +219.94688 524760 +227.9294 381561 +250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.92937 11578834 +252.93257 1989226 +253.92639 11297232 +254.92964 1216110 +255.92346 3549350 +256.92673 384236 +257.9205 422028 +263.88754 408944 +285.89041 1803433 +286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88751 2580656 +288.89554 3512341 +289.88452 658130 +290.89258 1751022 +291.88159 554055 +292.8895 424499 +321.86694 17859912 +322.87021 1279525 +323.86392 30706872 +324.86725 930191 +325.86093 19753512 +326.8642 1665235 +327.858 6149699 +329.8551 1037769 +356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84363 755315 +358.83286 2486036 +360.83002 2171418 +361.83694 707133 +362.82703 994409 +391.8049 14021705 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" +392.80823 2225136 +393.8017 37165104 +395.79868 35567436 +396.80209 2538994 +397.79565 18712486 +398.79907 1073375 +399.79269 5893396 +400.79611 756458 +401.78964 1083357 + + +NAME: cis-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2097 +PRECURSORMZ: 286.00912 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.0468 3485 +76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False" +77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91778 2961 +79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +80.05754 4737 +80.91573 2058 +81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07319 7959 +91.05422 23102 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06988 14246 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 28791 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False" +103.05421 25609 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.06987 34198 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False" +107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11674 131100 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12013 13878 +125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True" +128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True" +141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06545 2056 +151.024 3887 +152.06171 2474 +153.0033 2716 +153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +155.08537 1426 +168.11444 4821 +183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +192.98 1683 +193.04964 3039 +208.03142 1634 +209.01143 4096 +221.08415 2379 +265.01968 1850 +281.05096 1431 +361.02612 1588 +401.05399 2560 +415.10605 1637 +549.16034 1658 + +NAME: trans-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.2 +PRECURSORMZ: 299.06155 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91779 1802 +79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07321 7537 +83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True" +91.05425 21011 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +93.94123 1736 +95.08554 30522 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False" +103.05423 21984 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.0699 26431 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07321 5806 +107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07763 1419 +119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11678 115400 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 14638 +125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.01358 1281 +133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.98785 1304 +145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 2719 +150.04439 1243 +151.02402 1378 +151.04156 1492 +153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +154.09404 1629 +155.08533 1206 +167.05531 1414 +168.11443 4174 +173.94962 1526 +194.99611 1534 +211.06036 3222 +221.08429 2537 +227.02205 2978 +229.00137 1221 +239.09489 2157 +281.05093 2444 +283.0304 7340 +295.10284 1200 +299.06155 2721 +327.03543 2045 +341.0874 3375 +360.02823 1600 +387.00201 1986 +490.1243 1179 + +NAME: cis-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2394.5 +PRECURSORMZ: 338.18805 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 74 +70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04678 4767 +77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1887 +81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 7502 +83.0855 23717 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10119 24189 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.10468 2479 +89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +95.08553 26969 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False" +97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True" +102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10897 6989 +111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True" +115.05422 47963 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05765 8746 +117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +118.07777 2249 +121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +123.11678 83964 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 9484 +125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06203 177502 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06982 31044 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" +130.07781 2865 +139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06978 38413 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07774 12383 +143.08548 134305 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08881 15731 +145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +151.02396 2692 +152.06186 2647 +153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06021 13523 +157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07332 3661 +170.07254 5459 +171.08034 39488 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08814 23004 +184.0881 2283 +191.00064 5279 +207.03218 3478 +210.01092 2131 +223.06355 3839 +239.09477 5068 +268.97839 1807 +279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O" +281.05112 4049 +285.0094 2923 +285.07959 2107 +299.06152 4915 +355.06982 4485 +359.02862 3360 + +NAME: trans-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407.6 +PRECURSORMZ: 326.96612 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05761 11321 +81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 21731 +83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True" +89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08557 69865 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10907 13938 +115.05426 157655 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05762 25247 +117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True" +121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11682 327467 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12019 31329 +126.0463 7522 +127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +128.06206 570465 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06545 101824 +139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06987 120877 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07777 39941 +143.08553 382121 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08888 54648 +145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +147.06563 14518 +147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True" +149.04482 6220 +151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True" +152.062 14102 +153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06035 34942 +157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True" +166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False" +170.07251 10417 +171.08035 112530 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08826 62862 +203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O" +207.03226 8127 +239.09486 13133 +279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O" +285.00973 6077 +323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True" + +NAME: cis-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2448.8 +PRECURSORMZ: 327.03519 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91779 3265 +79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +80.91577 6056 +82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False" +83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True" +91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 14017 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +93.94128 3024 +95.08553 9494 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False" +107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 10641 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +135.04404 32272 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +164.07051 278034 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07387 29044 +167.05531 3470 +183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +211.00819 4021 +211.06033 5791 +225.04283 13760 +225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4" +226.04178 4429 +227.0221 5511 +229.00142 4649 +239.09482 2864 +265.01965 3277 +266.99908 6288 +281.05106 3075 +282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2" +359.02835 3395 +360.02795 3051 + +NAME: trans-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2468 +PRECURSORMZ: 327.03525 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07327 18511 +91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 81922 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 74522 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11681 214163 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 18323 +135.04407 149140 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True" +164.07054 1199881 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07394 163046 +167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +182.10455 14693 + +NAME: Bifenthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2464.2 +PRECURSORMZ: 355.06982 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22ClF3O2 +INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N +INCHI: +SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True" +115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +152.062 292204 +153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True" +154.07318 73353 +164.062 117682 +165.06984 3238298 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" +166.07752 3989494 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" +167.08099 657728 +168.08434 59478 +176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.0932 388519 +181.10103 5209914 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" +182.10442 725352 +183.10777 59089 + +NAME: Fenpropathrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2481.2 +PRECURSORMZ: 349.16678 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H23NO3 +INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +75.02606 21733 +76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.1012 651080 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" +98.10455 46424 +103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" +109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O" +125.09609 349595 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" +126.0994 27717 +127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07312 31073 +151.02402 50197 +152.06195 372541 +153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07329 44228 +155.0603 40137 +165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05533 74360 +168.05702 57491 +169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06793 20079 +177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06027 46954 +180.08066 340758 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1984242 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06801 282913 +183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 40348 +207.06775 61437 +208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08347 322968 +210.06744 257220 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" +211.06042 41834 +219.0679 42983 +225.04282 93236 +227.02205 36968 +239.09485 76553 +247.09908 23685 +265.0733 507390 +266.07654 85455 +290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO" +299.06155 100278 +304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO" +334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True" +349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False" +359.02826 32863 + +NAME: cis-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2517.1 +PRECURSORMZ: 344.97644 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04684 3255 +74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07329 10900 +83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 28649 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 159763 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12017 20311 +127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07776 3222 +145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.06561 2715 +152.06195 14319 +153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07768 19145 +155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 7023 +164.06192 2460 +165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07314 7208 +168.05693 45313 +169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08037 191193 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08824 50440 +185.09148 5285 +191.00078 2084 +193.04996 3269 +197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +207.03229 4256 +226.04187 8326 +235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" +252.07819 2175 +266.99912 2135 +281.05112 2430 +299.06162 2428 +355.0697 6142 + +NAME: trans-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2532.4 +PRECURSORMZ: 344.97592 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.04681 13420 +77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05762 13406 +81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 50495 +89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False" +93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +95.08554 142619 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05759 19074 +121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 9420 +123.1168 858460 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 93773 +127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07764 15454 +145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 19722 +152.06195 54945 +153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 86475 +155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09328 29425 +157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +164.06201 17449 +165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07312 30136 +168.0569 209911 +169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08034 808940 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08366 223484 +185.09157 14542 +193.07591 14464 +197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +209.01154 9507 +225.04285 10057 +227.02208 10678 +252.07805 12081 + +NAME: cis-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 375.18237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.0576 11842 +81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 20638 +83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06992 40490 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 86727 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08891 8937 +97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" +114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 10491 +123.11679 378371 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 39539 +126.04621 3840 +139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07314 6038 +149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02406 13523 +152.06197 84833 +153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07307 9579 +155.06023 7438 +155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05531 23188 +167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05695 20042 +169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06805 3908 +177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.0603 5629 +180.08072 42508 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 253709 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06807 37325 +190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03218 16884 +207.06807 15919 +208.03154 8365 +209.08353 41255 +210.08673 6747 +211.0605 5062 +226.04187 4267 +252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +299.06155 4258 + +NAME: trans-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2656.7 +PRECURSORMZ: 365.31995 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +75.02611 4378 +77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05759 7270 +81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 21961 +83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 32349 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 70935 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08889 3834 +97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10458 8481 +123.11681 320912 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 32617 +127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.04482 6578 +149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02403 9407 +152.06198 71352 +153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07314 6561 +155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +167.05533 20198 +167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05704 14904 +169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 34821 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 207550 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06816 29384 +183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.0323 12998 +207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03143 7608 +209.08356 33809 +210.08681 4434 +223.06329 3229 +228.02113 3623 +252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +355.06982 6181 + +NAME: Flucythrinate_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2833.7 +PRECURSORMZ: 451.1593 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 73 +77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.0525 24633 +114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +127.03095 33413 +128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True" +133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" +139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 9875 +145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04489 16185 +151.02416 15217 +152.06204 84996 +153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 14273 +155.06035 11997 +156.03812 24124 +157.04596 741528 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04932 68372 +163.00771 22953 +165.00484 11601 +167.05547 9069 +168.05705 23979 +169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +180.08073 59033 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06477 339918 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06821 48509 +183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03307 141135 +185.03645 13253 +190.06508 8658 +197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +199.0929 314386 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09628 40481 +201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +202.0388 8323 +206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03235 15731 +207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False" +208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01166 71986 +209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 10189 +210.99083 7675 +225.04298 244372 +225.07846 244219 +226.04186 47316 +451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False" + +NAME: Flucythrinate_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2862.3 +PRECURSORMZ: 451.15881 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05249 18718 +114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" +141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +151.02406 7548 +152.06195 11820 +153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07327 8230 +155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.0379 21817 +157.04588 548015 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04922 48818 +168.05705 12295 +169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4" +169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.07767 7732 +180.08067 27264 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 183257 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 17540 +183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03294 90567 +184.08815 8372 +185.03638 6447 +197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +199.0928 214037 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09621 18311 +201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 15547 +207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08676 6151 +210.99084 6629 +211.06044 7976 +225.04286 126499 +225.07837 142583 +226.04186 36572 +227.02212 21444 +266.99918 6939 +281.05106 7481 +283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2" +285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F" +299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2" + +NAME: cis-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2945 +PRECURSORMZ: 419.1279 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +75.02608 14592 +77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True" +114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +124.00746 61833 +125.01525 1120647 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01859 112807 +127.01228 363147 +128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.00719 13904 +147.03142 35364 +151.02403 31766 +152.00226 300698 +152.06195 132072 +153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 56006 +154.07773 15741 +155.0602 16457 +165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06209 205940 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03464 41486 +169.06471 162993 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.0126 11503 +170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False" +171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" +178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06042 13127 +180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06465 479338 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 69678 +190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03223 29534 +207.06813 23357 +208.03139 26373 +209.01155 16664 +209.08351 115820 +210.08673 22656 +223.06335 12484 +225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07832 590504 +226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: trans-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2965.3 +PRECURSORMZ: 419.12869 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +73.04681 10862 +77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +80.91576 3133 +81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +124.00743 14435 +125.01526 302741 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01864 26226 +127.01229 74137 +128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06546 8247 +149.04478 6476 +151.024 9991 +152.00227 4231 +152.06195 30126 +153.00325 3032 +153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 13681 +154.0777 7049 +155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0733 3468 +167.06207 54223 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 36311 +169.05924 21108 +179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08073 15938 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 111029 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06819 8898 +183.0804 6012 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +191.00081 5435 +192.97998 3358 +196.97513 10079 +197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.0313 7578 +209.08366 10678 +210.08675 5559 +211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO" +223.06364 3465 +225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07834 87530 +226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +228.02106 6429 +229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2" +251.00397 3618 +265.01971 5738 +267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN" +283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl" +341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl" +419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: Deltamethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3045.5 +PRECURSORMZ: 489.12466 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Br2NO3 +INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 144 +73.04682 6109 +74.04641 4386 +74.97178 1157 +76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92563 1996 +80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91576 2614 +81.92363 3400 +85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.95096 1647 +89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +89.95053 1151 +90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01863 3231 +120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.01356 2148 +133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" +135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.00792 1124 +139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 2077 +147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +152.06206 4040 +153.00334 3192 +153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.98259 1623 +155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +162.96991 2227 +163.06074 1642 +164.94897 4087 +166.07318 1655 +166.92834 2539 +167.0554 3177 +169.03461 7625 +171.01392 4434 +171.98817 51678 +174.99394 1043 +179.03442 2660 +179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2" +180.08067 16942 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98013 1804 +181.0647 88628 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06799 8941 +182.95955 2271 +183.27495 887 +184.0881 943 +191.00095 9064 +192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 3576 +197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3" +203.00092 982 +206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 40656 +208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO" +209.0116 5472 +209.08368 2994 +212.06384 4079 +213.00639 2981 +213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3" +215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3" +221.08437 4719 +222.08392 2104 +223.02722 1109 +224.02643 1093 +226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2" +229.00143 10038 +230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br" +234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO" +240.0943 1187 +248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO" +250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True" +252.90463 24991 +252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2" +254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" +254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3" +265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO" +266.01993 3206 +266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" +267.0686 2400 +267.99817 4604 +268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3" +270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO" +271.02756 1676 +279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br" +285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3" +285.07947 5094 +286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3" +287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO" +295.10263 1817 +300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2" +302.05896 985 +323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO" +324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2" +327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2" +339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO" +341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2" +342.01788 2554 +343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3" +344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3" +345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N" +355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO" +357.0657 4465 +387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2" +387.07144 1639 +399.00595 1401 +400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3" +401.98511 1228 +413.05759 928 +415.10706 2801 +416.10822 2490 +429.08856 3227 +430.08932 2048 +431.08691 2595 +432.08722 1382 +447.34723 2964 +475.07217 3739 +475.14255 2122 +504.10764 1890 + +NAME: Chlorpyrifos oxon +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1968.1 +PRECURSORMZ: 307.92197 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO4P +INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +75.02606 5795 +77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.91576 6251 +80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True" +87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" +90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True" +91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +97.10118 13163 +97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +99.97622 21345 +105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94201 59882 +109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.93906 9710 +113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO" +119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.94204 5589 +131.0855 6320 +132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3" +133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" +134.94505 5844 +135.11684 7455 +135.9529 17775 +145.10114 7791 +149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P" +151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP" +159.11674 7871 +160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False" +161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True" +163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP" +167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP" +168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" +169.91383 44483 +170.9216 134959 +171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N" +172.91875 37535 +177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P" +179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True" +180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False" +181.91373 8671 +182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4" +187.14789 7921 +189.16356 6040 +189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P" +191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP" +196.91951 281194 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" +197.92316 30739 +198.91653 253516 +199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP" +200.91356 81410 +201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P" +202.91087 7596 +205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP" +206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P" +207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P" +208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4" +209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True" +210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P" +211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP" +223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P" +225.04277 8244 +225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP" +229.19476 6663 +240.90929 6439 +241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" +242.92032 32488 +243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" +244.21399 13134 +244.91745 20500 +245.9111 54352 +251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True" +257.22623 11696 +259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True" +261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP" +268.97821 12675 +269.94836 381008 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" +270.9516 33395 +271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" +272.94907 16751 +273.94244 31812 +277.89368 73737 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" +279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" +281.88782 18790 +287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True" +297.97955 174921 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" +298.98257 14997 +299.97653 108395 +300.06042 20068 +300.97998 10650 +301.97369 11266 + +NAME: lambda-Cyhalothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2585.3 +PRECURSORMZ: 449.1003 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H19ClF3NO3 +INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N +INCHI: +SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" +114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3" +151.02406 30861 +152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07324 23030 +155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2" +161.05722 300326 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True" +178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08073 329106 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 2081925 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 271768 +183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +197.03386 577028 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03719 75738 +199.03093 162571 +206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.06796 63048 +208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08357 274066 +210.08684 63100 +225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO" + +NAME: Tefluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1811.8 +PRECURSORMZ: 383.08758 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H14ClF7O2 +INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N +INCHI: +SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" +125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" +127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +128.03871 229570 +137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2" +141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +142.05437 476028 +143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True" +145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True" +157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True" +159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True" +161.05719 1793897 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True" +165.02583 359237 +176.02438 404157 +177.03206 17756670 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" +178.03536 1512541 +191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O" +197.03381 3212558 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03716 273577 +199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" + +NAME: Transfluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1902.5 +PRECURSORMZ: 338.04614 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12Cl2F4O2 +INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N +INCHI: +SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True" +75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" +77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05762 315817 +92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3" +93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2" +101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95774 222972 +112.00748 80571 +113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4" +113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True" +115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +119.06043 291199 +120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True" +122.95774 176220 +124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O" +125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03094 3306818 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.03433 382819 +129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" +130.03139 119634 +137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4" +137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2" +143.01034 1309310 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" +144.01375 84344 +149.04486 111851 +153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O" +160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2" +163.01645 7489238 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" +164.01984 577055 +165.00458 1073062 +166.00792 77233 +167.00162 169406 +176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O" +189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4" +191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True" +243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4" +292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True" +307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O" +335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True" +336.04907 95435 +337.04263 191767 + +NAME: cis-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2686.3 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03095 550642 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 251794 +130.03139 31150 +139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06201 128686 +153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 168769 +155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 39178 +163.00758 308163 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00464 205199 +165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 64548 +167.00165 29505 +168.05693 454171 +169.06032 80604 +181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08038 2873350 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08372 449815 +193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +218.04939 30618 +219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2" +255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: trans-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2701.9 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N +INCHI: +SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 39375 +93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0576 22450 +119.06042 31463 +127.03095 532000 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 244909 +130.0314 21956 +139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06203 105191 +153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07767 143242 +155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08887 42405 +163.00758 318749 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00462 200413 +165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07333 54206 +167.00165 36417 +168.05696 389725 +169.06036 90372 +181.06477 171677 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.0804 2148120 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08377 342251 +185.08702 25043 +193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: cis-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2071.8 +PRECURSORMZ: 285.00964 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05756 7447 +80.91576 5079 +81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 15296 +83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05424 44509 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False" +93.0699 41981 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 41118 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08888 4779 +97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True" +104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False" +105.06988 26241 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False" +107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05694 20025 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06475 17662 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.06799 2713 +123.11676 161507 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 16329 +125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.07761 2114 +133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08823 33292 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09152 6315 +149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.04417 5103 +153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.11429 5728 +193.04967 3075 +210.01076 3623 +221.08417 4618 +223.06361 4912 +240.09386 3075 +252.98322 1767 +285.00964 7726 +326.96594 1685 +356.06967 6731 +417.03497 1843 + +NAME: trans-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2075.1 +PRECURSORMZ: 301.05789 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05749 14070 +80.91573 3163 +81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 16380 +83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05421 117345 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 10904 +93.06988 65191 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.0855 63316 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08887 6089 +103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06985 33523 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07327 6329 +107.08549 34703 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05691 31851 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True" +121.06473 30147 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.10892 4851 +123.11674 260756 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12011 26556 +125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08816 55709 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09142 7685 +139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True" +153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +154.0775 3701 +165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05522 4493 +168.11432 8785 +209.01143 3741 +221.08417 3143 +227.02193 3590 +237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" +281.05087 4505 +285.00961 6199 +355.06961 4563 +359.02817 5503 + +NAME: cis-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2809.3 +PRECURSORMZ: 415.03662 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 80 +71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.0468 6543 +75.02607 13304 +76.03078 5603 +77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08881 5993 +97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 102233 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 11900 +135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 5538 +145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06545 12140 +151.02405 6605 +152.06197 36771 +153.00331 6812 +153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +163.00751 51893 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01082 5093 +165.00455 23021 +165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O" +169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06796 4715 +172.99597 39000 +173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO" +174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO" +178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08066 33155 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 392954 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 43407 +192.98001 5461 +194.99583 4050 +197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95419 3943 +206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01155 12704 +209.08348 70404 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08675 12542 +214.98561 4107 +221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2" +223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01938 4396 +281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: trans-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2817.3 +PRECURSORMZ: 402.05316 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 72 +73.04679 3509 +74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02609 2869 +76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.95766 3904 +111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 134997 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 44678 +139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07317 2650 +151.024 6578 +152.06195 34139 +153.00328 2060 +153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07759 3718 +155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00752 74164 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01102 4619 +165.00453 45763 +167.00159 8144 +167.05534 8536 +168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03461 12391 +171.01372 3002 +178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08063 25663 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 155107 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06812 22920 +183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01152 2267 +209.08368 31139 +210.08688 4182 +227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +241.09155 2702 +251.85982 2059 +265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01984 2284 +299.06152 3833 +355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: cis-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2831.8 +PRECURSORMZ: 415.03766 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 95 +75.02606 2479 +76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92562 2559 +80.91579 3733 +81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 8519 +93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.03635 2416 +108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10908 2219 +110.95767 3711 +111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +118.99786 1934 +119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.97701 5015 +123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03088 116149 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02792 39836 +130.07767 2397 +131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01347 3152 +135.06244 1804 +139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 3623 +146.93837 1912 +149.04478 6348 +153.00304 2845 +153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.03806 2969 +163.00751 67781 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01086 4341 +165.00459 47240 +166.00784 2732 +167.00146 5586 +168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +171.95164 3433 +178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2" +179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08069 22605 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2" +181.06468 170043 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 3574 +191.00093 6119 +192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 2668 +194.99602 3895 +196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03154 12792 +209.01154 9948 +209.08345 26375 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08666 2158 +211.06046 6684 +222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N" +223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O" +250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" +265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01932 2399 +281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +282.04999 6076 +295.10315 2243 +301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True" +341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2" +355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" +356.06943 2705 +361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +415.03766 2093 +415.10611 2925 +416.03723 1940 +418.99466 1995 +429.08844 5174 +489.12549 1773 + +NAME: trans-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2841.7 +PRECURSORMZ: 415.03699 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 141 +70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False" +73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02606 2066 +76.03075 830 +77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1713 +81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92355 1232 +84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08891 1586 +100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False" +102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04948 6013 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.01867 700 +117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07323 2268 +119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +126.04633 954 +127.03089 37317 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02788 13118 +130.07761 978 +131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01355 810 +133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +137.0085 715 +137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.98779 429 +139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.06206 821 +141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07777 2574 +143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.0444 755 +151.02403 1825 +152.06195 8863 +153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07762 1360 +154.98247 1118 +155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09312 594 +157.04588 15151 +161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00749 21020 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +164.01065 799 +164.94879 3281 +165.00453 11706 +165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +165.16365 416 +167.00172 2043 +168.0571 4927 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 9278 +169.06461 9382 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.95175 1742 +173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 6679 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 35788 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06798 5706 +184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO" +184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +191.00099 1197 +192.00058 453 +193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" +195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN" +196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" +197.05962 5945 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95433 3122 +199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" +201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O" +201.16351 589 +202.07754 644 +206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01154 747 +209.08369 18868 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 3123 +212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O" +213.04038 1102 +214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2" +225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +225.07803 4373 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" +226.04179 2950 +228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O" +266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2" +266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl" +267.99829 1626 +268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2" +279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2" +281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" +284.02988 1692 +285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O" +286.00906 475 +295.10303 2431 +324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2" +326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3" +327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O" +339.03839 687 +342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3" +357.0661 2511 +359.02835 3686 +361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +400.98431 928 +415.03699 1393 +416.10632 913 +491.12134 551 + +NAME: cis-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2764.2 +PRECURSORMZ: 401.0545 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02612 5837 +77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +78.91786 2764 +83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.04411 2496 +89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 13388 +93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.9414 2724 +94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03095 113874 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02802 38935 +135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04491 4342 +151.02414 13757 +152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00761 69958 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01088 3431 +165.00465 35079 +166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +169.03467 11647 +169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +177.05727 3428 +178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" +198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN" +199.05534 85192 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05859 18126 +205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False" +206.06009 190039 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03238 32947 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06338 10910 +210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO" +211.06055 3391 +215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO" +226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.07744 3209 +285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False" +300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +313.11368 2626 +342.99674 3076 +344.97629 2326 + +NAME: trans-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2779.2 +PRECURSORMZ: 401.05386 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 77 +71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95779 7642 +115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.06031 13834 +120.97719 3115 +121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03091 192499 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02795 61862 +130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" +134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +151.02405 19048 +153.0034 5664 +159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +163.00754 103177 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01076 6876 +165.00456 64242 +166.00794 3034 +167.0016 11619 +167.0553 7972 +169.03462 11413 +169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +172.06799 2355 +177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05527 155880 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.0585 19907 +206.06003 234217 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03232 29200 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06331 36186 +209.01152 2624 +210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3" +211.06047 4170 +215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3" +225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02115 7105 +228.03928 6125 +229.0015 2603 +267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO" +268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" + +NAME: cis-Cyfluthrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2787.2 +PRECURSORMZ: 431.08688 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +80.91579 1602 +81.92351 1652 +83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.9859 2126 +87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +110.95758 2118 +111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01865 2833 +117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO" +131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01355 6658 +134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +137.00851 1382 +139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +150.04443 1386 +152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN" +154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.06029 9955 +163.00755 53522 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00459 5013 +165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 2836 +170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.95178 1675 +172.06805 1854 +177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +191.00098 3315 +192.98027 2439 +194.99582 2261 +196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +206.06004 135483 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03236 33009 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06332 12799 +208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN" +209.01161 8003 +209.08153 1624 +210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +228.03891 3488 +229.00153 3673 +230.98062 4905 +239.09496 3860 +265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +281.05118 5993 +282.05121 1573 +285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO" +300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO" +327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True" +341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3" +357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3" +360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2" +399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3" +400.98483 2213 +429.08865 2862 +431.08688 3223 +549.16266 1672 + +NAME: trans-Cyfluthrin_Isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2793.6 +PRECURSORMZ: 429.08887 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F" +74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92564 2475 +81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92364 2914 +83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +88.95087 1897 +95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" +103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07777 4231 +121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03092 51873 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 28291 +132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01335 7614 +134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +138.98791 1538 +141.16376 1115 +146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +149.04483 6455 +149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.02409 10695 +152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.00333 4110 +153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +163.00755 28547 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01092 2317 +165.00456 21174 +165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 1825 +167.00177 4485 +169.03462 7641 +170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F" +171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" +178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO" +187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +191.00102 3073 +192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +192.98019 3817 +193.04991 4191 +194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05522 40328 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05827 10267 +202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False" +206.06003 107486 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.0323 22767 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06334 11800 +209.01161 6119 +210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN" +210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +212.05951 3131 +213.05737 1864 +215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +228.03877 2990 +230.98067 1226 +237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O" +254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO" +265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl" +267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False" +283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +284.02933 3279 +285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +295.10342 2742 +300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO" +325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3" +341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3" +355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2" +358.06632 2074 +361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2" +369.12228 1597 +387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3" +415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3" +415.10678 2093 +429.08887 2799 +475.07336 1286 + +NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2796.5 +PRECURSORMZ: 389.813293457031 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O2 +INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:90 +74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97583 57215 +84.04407 61287 +85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10082 81874 +86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97564 50491 +96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98054 57441 +107.97566 67217 +108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" +117.93658 138533 +119.93368 118942 +129.93658 105192 +130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.94292 369573 +132.94136 141949 +141.93649 252542 +143.93344 192080 +152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90216 90233 +158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True" +159.93765 106213 +162.42618 93510 +163.42454 158684 +164.4232 100238 +164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 130731 +176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4" +180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O" +191.95181 212255 +193.90781 366167 +193.94888 148605 +194.90631 426773 +195.40808 55591 +195.90485 368299 +196.90337 143223 +207.03134 98706 +226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3" +227.90945 72832 +228.91762 133160 +254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O" +256.91248 145751 +261.88931 927194 +262.8923 100961 +263.88635 1183622 +264.88962 127304 +265.88342 555330 +266.88648 64829 +267.88052 119257 +289.88437 80500 +291.8812 99904 +296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5" +298.85492 257882 +300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O" +317.87851 104957 +319.87567 133844 +321.8912 72690 +324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" +325.85599 153923 +326.84967 2054361 +327.85297 237626 +328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" +329.85025 155594 +330.84366 418624 +332.84097 62282 +352.84738 398300 +353.85516 72636 +354.84448 631215 +355.85208 124021 +356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6" +357.84967 84097 +358.83838 136644 +387.81625 2650596 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" +388.81967 342415 +389.81326 5015280 +390.81659 636734 +391.81024 4034112 +392.81351 528415 +393.80704 1693016 +394.81049 227318 +395.80405 390456 +396.80746 50570 +397.80087 52807 + +NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2956.7 +PRECURSORMZ: 425.771240234375 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O2 +INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:112 +70.07742 55811 +83.97584 124375 +84.09301 63580 +85.1008 44180 +86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97572 124441 +96.99341 54076 +107.97562 255652 +109.97269 74748 +110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.95611 46242 +117.93664 177057 +118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" +119.9336 120800 +120.94147 64975 +129.9366 113390 +130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.43893 45910 +131.93356 81863 +132.94145 98595 +141.93649 326110 +142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.93353 207083 +144.94148 68912 +146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" +147.92473 178266 +148.92325 361165 +149.92183 178166 +150.92041 57772 +152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90221 105846 +155.97501 73447 +164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 99132 +175.91954 62617 +176.91806 187085 +177.91649 78704 +178.90205 89972 +178.96372 100207 +179.40636 83250 +180.40497 172769 +180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +181.4035 141674 +182.40202 65541 +182.89693 55144 +189.87094 43454 +192.97932 44894 +207.03137 179836 +210.88806 211692 +211.88673 511796 +212.38829 61729 +212.88522 451317 +213.38704 59068 +213.88376 292831 +214.8824 81431 +225.91263 283898 +227.90978 255517 +229.90692 83931 +260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4" +261.87067 47021 +262.87857 158807 +264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O" +288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O" +290.87338 178437 +292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2" +295.85001 696813 +296.85355 75529 +297.84705 1126608 +298.85007 133044 +299.84409 755166 +300.84735 68388 +301.84116 234051 +323.84454 63969 +325.84186 123180 +326.8501 77797 +327.8392 77567 +330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6" +332.81604 222983 +334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O" +336.80984 78154 +351.84003 90448 +353.83649 162852 +355.8342 106276 +358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" +359.8169 111888 +360.81058 1761950 +361.81375 198494 +362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" +363.81067 159081 +364.80456 630755 +365.80817 68402 +366.80151 139753 +386.80829 208596 +387.81595 107118 +388.80539 412518 +389.81335 180327 +390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7" +391.80994 151320 +392.79974 152128 +393.80707 67545 +421.77728 1936122 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" +422.78058 252312 +423.77426 4311631 +424.77759 568034 +425.77124 4126381 +426.77435 534219 +427.76782 2193466 +428.77124 284870 +429.7648 701857 +430.76816 99014 +431.76166 130159 + +NAME: Octachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3097.6 +PRECURSORMZ: 459.731994628906 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12Cl8O2 +INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N +INCHI: +SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:116 +86.96284 152850 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +94.96788 239590 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +96.99346 87799 +110.96273 114622 "Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO" +117.93659 359364 +119.93364 223023 +129.93657 302727 +130.93495 82831 +131.93361 200652 +141.93649 689576 +142.93977 59425 +143.93352 445251 +145.93051 72386 +148.41933 79480 +152.9052 225100 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90224 187580 +156.89922 73039 "Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O" +164.9052 460092 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +165.90375 401875 +166.90222 513947 +167.90077 135082 +168.89911 103602 +176.90511 173874 +178.90212 197917 +180.8998 198509 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +182.89697 147795 +187.87392 90256 +189.87096 122665 +189.93616 75301 +191.86795 53964 +191.9332 50139 +192.89995 61539 +192.97934 65334 +193.89824 134402 +194.89677 103783 +195.90477 65367 +196.3868 99036 +197.38533 212194 +198.38394 233394 +199.38245 117042 +208.03032 55635 +208.89481 56523 "Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True" +210.89169 57425 +211.87384 102347 +213.87062 131912 +215.8683 83034 +224.905 51557 "Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3" +226.90202 53531 +227.86868 263710 +228.8672 556384 +229.36853 71028 +229.86568 638022 +230.36752 75829 +230.86415 377642 +231.8627 168748 +259.87372 361524 +261.87076 438588 +263.86768 216522 +265.01871 58634 +281.0498 77710 +294.84228 134541 "Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5" +296.83914 211413 +297.84692 53729 +298.8363 148479 "Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O" +322.83701 119334 "Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O" +324.83404 196829 +326.83106 131620 "Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2" +329.81091 671851 +330.81381 68728 +331.80792 1248931 +332.81073 115450 +333.8049 1050052 +334.80844 87098 +335.802 452480 +337.79959 106110 +357.80579 73753 +359.80298 134925 +360.81082 92846 +361.79962 110291 +362.80664 83059 +363.79724 53112 +364.77988 147476 "Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7" +366.77658 280943 +368.77356 257435 "Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O" +370.77032 146837 +385.80014 72145 +387.79779 153094 +389.79483 149598 +392.77457 692002 "Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O" +393.77716 73144 +394.77142 1546153 +395.77481 174372 +396.76843 1475247 "Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2" +397.77173 166188 +398.76544 781156 +399.76901 82546 +400.76248 258550 "Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8" +420.76907 98670 +421.77664 117510 +422.76605 197679 +423.77414 235030 +424.7634 232093 "Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8" +425.77106 233312 +426.76028 125489 +427.76749 116257 +455.73807 1721167 "Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False" +456.74152 231836 +457.73502 4361606 +458.73843 579205 +459.73202 4943510 +460.73538 588881 +461.72903 3108544 +462.73251 405061 +463.72565 1255405 +464.729 163001 +465.72256 319108 + +NAME: Octachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3099.4 +PRECURSORMZ: 443.737091064453 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12Cl8O +INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N +INCHI: +SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:90 +85.10082 65919 +100.96789 385179 +101.96637 241966 +118.45213 150077 +119.45072 165515 +131.99884 182914 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" +133.01292 51907 +135.93651 147384 +136.93504 185476 +137.93346 70169 +140.90544 78813 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +151.02341 55816 +153.42073 326511 +154.41927 495821 +155.41785 288504 +156.41632 82981 +166.96735 97083 "Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl" +167.90064 77361 +170.90501 152508 +171.90367 270425 +172.90216 233404 +173.90071 63412 +177.93626 51695 +185.90111 122353 +186.89976 102673 +188.38936 265664 +189.38796 552745 +189.88969 107189 +190.38648 546077 +190.88805 78749 +191.38504 236885 +191.9331 61601 +192.38359 91851 +201.93619 266223 +203.93329 188003 +207.03134 132069 +219.87137 213298 +220.86978 496748 +221.86832 548650 +222.37001 52022 +222.86685 369080 +223.865 134276 +236.90478 382427 "Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3" +238.90184 360719 +240.89877 126353 "Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O" +271.87357 125173 +273.871 179867 +275.86774 72611 +281.0498 139527 +306.84222 909590 "Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5" +307.84509 105971 +308.83923 1426782 +309.84238 169295 +310.83624 877328 "Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O" +311.83911 99026 +312.83341 301211 +341.81064 151210 +343.80789 273269 +344.81595 73481 +345.80493 216275 +347.80231 95024 +369.8056 106437 +371.80246 279845 +373.79965 258807 +375.79721 90909 +376.77945 601071 "Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7" +378.77661 1272297 +379.77988 166892 +380.77359 1249623 "Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O" +381.77725 149889 +382.7706 651579 +383.77374 81047 +384.76761 200420 +405.78195 120345 +406.77154 91663 +407.7793 237284 +408.76874 111082 +409.7764 246429 +411.77368 129598 +439.74307 1740748 "Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False" +440.74649 215500 +441.74011 4398077 +442.74338 545661 +443.73706 4933406 +444.74054 622274 +445.7341 2981323 +446.7374 379784 +447.73117 1164640 +448.73438 155980 +449.7283 283923 + +NAME: 1,2,3,7,8-Pentachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2496.1 +PRECURSORMZ: 339.857299804688 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl5O +INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:55 +83.98745 105554 +84.49139 117295 +85.0069 81587 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01471 65881 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +96.98362 69583 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01469 75014 +101.97572 66595 +119.96384 198542 +120.96245 223881 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" +133.00674 69513 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" +134.01446 195220 +135.02229 158869 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" +137.44826 339121 +138.44679 441237 +139.44528 190882 +168.9299 287516 +168.98305 95445 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +169.92839 467548 +169.99075 84986 +170.92697 298056 +171.92552 112322 +204.95964 973043 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" +205.96294 122257 +206.95666 618272 +207.95993 69300 +208.95361 103884 +238.92046 125541 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" +239.9285 217593 +240.9175 138614 +241.92558 217083 +243.92258 71414 +267.92322 236427 +269.92023 237717 +271.91733 70815 +274.89712 997129 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" +275.90021 118403 +276.89404 1267283 +277.89719 153331 +278.89105 610285 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" +279.89465 66627 +280.88828 138957 +302.89175 154947 +303.89969 67435 +304.8887 208637 +305.89682 89648 +306.88614 106276 +337.86044 3897879 "Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False" +338.86359 499002 +339.85733 6338449 +340.86066 773682 +341.85431 3993722 +342.85776 526340 +343.85132 1244759 +344.8548 167498 +345.84818 196391 + +NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2705.7 +PRECURSORMZ: 373.818206787109 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O +INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:65 +83.98744 412015 +84.49141 124623 +85.0069 152672 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +101.47177 204495 +102.4703 156132 +119.45998 240836 +119.95453 179991 +120.45853 249832 +131.97551 202530 +133.00667 168503 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" +134.01445 189245 +136.94434 305116 +137.9429 402370 +138.94133 165991 +154.42859 520850 +155.42709 845546 +155.92874 117302 +156.42569 542340 +157.42416 179120 +167.97522 106770 +168.98299 329337 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +185.91031 347624 +186.90888 663026 +187.90735 533308 +188.90581 255553 "Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3" +202.94388 127447 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" +203.95174 167654 +204.94099 112642 +205.94899 108339 +207.03136 103086 +238.92049 1641606 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" +239.92381 184924 +240.91753 1608416 +241.92052 181259 +242.91458 521865 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" +272.88165 101008 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" +273.88944 308456 +274.87851 154006 +275.88626 413618 +277.88336 188472 +301.88394 235275 +303.88104 297005 +305.87796 159281 +308.85779 1351186 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" +309.86139 149845 +310.8548 2167963 +311.85815 249103 +312.85193 1355125 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" +313.85529 166490 +314.84894 455049 +336.85239 121079 +337.86047 142662 +338.84961 204519 +339.85742 218386 +340.84668 140317 +341.85431 144647 +371.82129 5115768 "Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False" +372.82462 654202 +373.81824 9910650 +374.82162 1264333 +375.81525 7910841 +376.81863 1012261 +377.81222 3347554 +378.8157 422024 +379.80924 791322 + +NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2904.4 +PRECURSORMZ: 407.779296875 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O +INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:90 +83.98746 376209 +84.98595 121518 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" +85.00684 159961 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10081 127922 +88.96796 105785 +100.96788 205292 +101.47176 176263 +101.96634 136797 +102.47031 92361 +118.45213 97448 +118.95608 240398 +119.45071 101937 +119.9546 278446 +131.97552 101912 +131.99883 264958 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" +133.01294 188561 +136.44045 367296 +136.93498 93958 +137.4389 477096 +137.94054 88290 +138.43749 228324 +153.9247 286998 +154.92322 443776 "Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3" +155.92184 279849 +156.92032 92620 +167.92198 122585 +167.97524 366043 +168.92052 181349 +169.91911 115509 +171.40909 419970 +172.40755 825367 +172.90915 104987 +173.40611 641871 +174.4046 281677 +202.89078 403970 +202.944 841934 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" +203.88934 947057 +204.39101 105973 +204.88788 909038 +204.94095 265000 +205.38954 101075 +205.8864 463656 +206.8848 132521 +207.03133 193228 +237.91274 182245 +238.9021 123553 +239.90987 180184 +272.88147 1559710 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" +273.88473 188783 +274.87851 1967472 +275.88171 226367 +276.87549 995080 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" +277.87894 106244 +278.87271 227977 +281.04983 88708 +307.85013 273109 +308.83957 123730 +309.84702 444835 +310.85593 90927 +311.84406 272641 +313.84119 99158 +335.84497 178456 +337.84201 308611 +339.83884 212986 +342.81854 1073270 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" +343.82217 127639 +344.81561 2098039 +345.819 250194 +346.81262 1637648 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" +347.81592 199400 +348.80966 706381 +349.81357 89606 +350.80667 174577 +371.82111 162316 +372.81049 151024 +373.81836 289197 +374.80731 151048 +375.81519 263277 +377.81241 94918 +405.78232 3763135 "Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False" +406.78564 465027 +407.7793 8475476 +408.78259 1075989 +409.77628 7859968 +410.77963 1047972 +411.77332 4179285 +412.77679 527053 +413.7702 1267749 +414.77383 189196 +415.76709 240505 + +NAME: 2,3,7,8-Tetrachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2314.8 +PRECURSORMZ: 305.896606445313 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:50 +71.98749 28411 +77.03822 28260 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.1008 86395 +86.01472 50318 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.03821 51646 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +94.04089 33716 +96.98351 41558 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01466 42765 +102.98344 48420 +104.02518 37155 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +104.06158 42255 +110.01463 27396 +120.46779 136392 +120.98332 63396 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.02789 73399 +121.06422 38240 +121.4663 137706 +122.46484 48547 +134.01419 34757 +135.02212 40137 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" +151.94946 138970 +152.94801 189200 +153.94658 67989 +168.98296 27714 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +170.99867 324558 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" +172.00198 31733 +172.99582 99975 +204.95969 75573 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" +205.96751 98260 +206.95651 58289 +207.03133 29502 +207.96443 50389 +233.96211 70246 +235.95912 44616 +240.93608 484495 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" +241.93962 74837 +242.93321 461599 +243.93634 62693 +244.93027 166505 "Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O" +268.93112 73071 "Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True" +270.92841 73606 +272.92474 26837 +303.89954 1993820 +304.90286 229804 +305.89658 2565849 +306.89993 322339 +307.89362 1203758 +308.89709 165586 +309.89066 239269 +310.89358 32689 + +NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2347.7 +PRECURSORMZ: 321.891296386719 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:52 +74.01477 54881 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +78.91744 22779 +85.0069 60096 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +91.03781 33116 +96.09285 26930 +96.98359 167172 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10075 29883 +97.98203 70632 +98.98053 60650 +99.11638 23190 +107.97556 25734 +108.98344 59347 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +112.97827 50276 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" +114.97537 37844 +117.06934 21051 +124.03011 22352 +124.97852 19414 "Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True" +128.46522 36920 +129.4637 46616 +141.92671 21644 +157.99087 37076 +158.99869 41348 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" +159.9469 107959 +160.9454 140120 +161.94397 70967 +193.96745 299120 +194.97096 49412 +195.96445 196711 +197.96149 21820 +209.01057 22494 +227.92824 22149 +228.93626 49185 "Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3" +229.92534 26550 +230.93314 47591 +249.95697 56074 +256.931 649644 "Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O" +257.9343 83586 +258.9281 662699 +259.93127 67135 +260.92508 209609 "Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2" +284.92572 144895 "Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92276 133389 +288.91992 35688 +303.89954 19925 +319.89429 1313832 +320.89764 178020 +321.89133 1892614 +322.89462 220382 +323.88837 824183 +324.89163 112288 +325.88538 192190 +326.88861 24085 + +NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2561.6 +PRECURSORMZ: 355.852203369141 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl5O2 +INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:65 +70.07741 71430 +83.97578 95165 +85.0069 59008 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.1008 141399 +86.96281 33984 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +89.03821 47607 +96.98358 113195 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.9727 36175 +98.03584 45820 +98.10858 40700 +98.98056 36988 +107.97562 122223 +108.98349 79374 "Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.97262 42600 +112.97839 59196 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +113.96397 124428 +114.96243 72353 +118.94445 59333 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" +130.9444 112778 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +132.94139 60235 +146.44417 75644 +146.93918 39580 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" +147.44273 45493 +157.991 88692 +176.92726 135451 "Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2" +177.92581 222364 +178.92436 156063 +179.92279 55711 +191.95187 35658 +192.95962 91682 "Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2" +194.95662 61990 +220.9543 68169 "Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O" +225.04181 63574 +227.92833 582587 +229.9254 556040 +230.92882 55049 +231.92239 126058 +255.9229 43312 +261.88931 33280 +262.89722 82193 "Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4" +263.88626 44137 +264.89453 106242 +266.89136 46148 "Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O" +283.91806 78289 +285.91544 80064 +290.89191 838329 "Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O" +291.89536 43383 +292.88892 1295661 +293.89246 133316 +294.88586 589534 "Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2" +295.88895 74755 +296.88284 141466 +318.88657 261786 +320.88358 392468 +321.89163 43782 +322.88049 174951 "Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5" +353.85522 1899661 +354.85858 260949 +355.8522 3287944 +356.85565 434526 +357.84924 2080464 +358.85266 268404 +359.84622 662351 +360.84952 91109 +361.84317 102904 + +NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2139.4 +PRECURSORMZ: 442.66254 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H3Br4Cl +INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 110 +70.0774 180154 +71.08521 103331 +78.91746 125768 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.92526 58219 +80.91542 86714 +81.92323 104916 +82.46612 85472 +82.96112 56339 +83.46512 93803 +83.99912 119886 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" +84.09302 356789 +85.00693 587156 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.1008 354495 +86.01472 767389 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02256 926812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0259 93524 +94.96787 70665 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97571 204682 +96.98363 98303 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +100.45432 76511 +101.45326 72986 +116.93288 148890 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" +118.93084 158891 +119.97557 91303 +120.98339 351711 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.99121 450866 +122.9804 227976 +123.98832 134090 +139.40939 161812 +139.92497 185465 +140.40823 363991 +140.93278 231625 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" +141.40717 240654 +141.92287 207982 +142.40578 59174 +142.93063 106986 +152.89133 54384 +162.383 98744 +162.91701 100791 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" +163.38193 103829 +163.92473 141829 +164.93262 422610 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" +165.94034 241115 +166.93054 336089 +167.93837 129396 +179.37224 191346 +180.37112 600544 +181.37001 665034 +182.36887 322197 +185.8856 60699 +187.88333 86765 +198.89349 166187 "Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl" +199.90126 141566 +200.90907 1228372 "Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl" +201.89916 272372 +202.90684 1340701 +203.90988 171702 +204.9041 349937 +207.03134 55347 +207.83316 57044 +231.83293 100794 +244.85841 289289 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" +246.85638 409568 +248.85434 164364 +278.81934 656658 "Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True" +279.82736 706444 +280.81717 1638043 +280.83597 111873 +281.82507 1557792 +282.81488 1278674 +283.82291 1104027 +284.81232 374713 +285.82019 224641 +322.76834 71882 +323.77643 65834 +324.76645 242112 +325.77441 219886 +326.76456 332662 +327.77212 207704 +328.78012 169550 +329.7699 64203 +357.7373 138268 +358.74509 958731 "Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True" +359.73498 603552 +360.74289 3077293 +361.73267 940774 +362.74066 3625438 +363.74674 747613 +364.73828 1798568 +365.74445 273572 +366.73572 290722 +377.74545 88643 +379.74359 98043 +402.69455 172149 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" +404.69229 610688 +406.69025 884280 +407.69385 75985 +408.68829 588617 +410.68604 136738 +437.66309 751330 "Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False" +438.66766 89517 +439.66089 3288890 +440.66437 296848 +441.65872 5408640 +442.66254 435589 +443.65646 4313496 +444.66016 305339 +445.65411 1559254 +446.65793 109547 +447.6517 222020 + +NAME: 2,3,4,5,6-Pentabromotoluene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2270.3 +PRECURSORMZ: 486.61273 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H3Br5 +INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 95 +70.07741 223348 +71.08522 154438 +77.03825 45757 +78.91745 82155 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.92527 52398 +80.91541 144227 +81.92325 124688 +82.46611 164197 +82.96121 69418 +83.46511 182390 +83.99912 117273 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" +84.09302 343966 +85.00694 573296 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10081 457101 +86.01471 713552 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02257 937892 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0304 130846 +99.11639 89135 +114.91727 42734 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" +115.925 45941 +116.93285 168658 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" +118.93088 137341 +122.42898 124616 +123.42789 192292 +124.42689 82123 +138.91707 78039 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" +139.92496 308162 +140.93275 151885 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" +141.92296 314187 +142.93065 71455 +161.38405 139987 +162.383 407318 +162.91701 195110 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" +163.38193 423565 +163.92479 210744 +164.38094 184119 +164.93262 682112 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" +165.94043 601326 +166.93057 645650 +167.93835 466319 +168.94615 119085 +196.84102 53742 +201.34695 122287 +202.34589 545006 +203.34488 813543 +203.84648 62254 +204.34381 531764 +205.34283 143160 +207.03139 65641 +207.83308 59966 +219.83286 45841 +229.83492 79547 +231.83295 166138 +233.83098 86991 +242.84277 140949 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" +243.85098 109806 +244.85849 1122248 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" +245.84904 251850 +246.85642 1831824 +247.85951 256462 +248.85431 897734 +249.86221 60319 +322.76849 457547 "Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" +323.77652 423019 +324.76645 1427798 +325.77438 1324150 +326.7645 1589852 +327.77234 1325974 +328.76233 702327 +329.77023 427905 +330.77844 94186 +401.68625 87727 +402.69455 549363 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" +403.68454 450248 +404.69235 2230552 +405.6825 900923 +406.69025 3175652 +407.69705 898566 +408.68826 2110284 +409.69492 436997 +410.68619 520184 +411.69394 87610 +421.69513 55384 +423.69321 86405 +425.69104 57753 +481.6124 417828 "Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False" +483.61032 2090589 +484.61511 146128 +485.60825 4075199 +486.61273 274720 +487.60614 3982211 +488.60992 275529 +489.60413 1955834 +490.60754 138370 +491.60187 355383 + +NAME: 2,3,4,5,6-Pentabromoethylbenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2323.7 +PRECURSORMZ: 500.62738 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H5Br5 +INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N +INCHI: +SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 168 +70.0774 255308 +71.08521 160362 +74.01478 245562 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02261 186710 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03825 39022 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91746 59041 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.92528 50424 +80.91543 66515 +81.92324 80321 +83.99911 54122 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" +84.09302 266234 +85.00691 308143 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10081 297415 +86.01469 304742 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02255 80311 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.46609 65277 +88.96996 183704 +89.4739 128885 +89.97786 362094 +90.04604 38989 +90.47287 76466 +90.97679 159185 +92.91542 44935 +97.00684 55763 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01471 399513 +98.10859 402965 +99.02249 393195 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.11639 75562 +100.03031 342880 +101.03812 169586 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04597 109784 +114.91721 41315 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" +116.91512 81601 +127.925 92431 +128.42899 55247 +128.93285 433934 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" +129.04413 107558 +129.42796 211000 +129.93184 784682 +130.43579 251387 +130.93083 360340 +131.43475 96835 +138.91708 55755 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" +139.9249 54985 +140.91513 99175 +141.9229 54553 +142.93072 46442 +151.92487 267593 +152.93282 86074 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" +153.92278 267081 +154.93065 71858 +162.3829 101212 +162.91692 46353 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" +163.38196 116165 +163.92482 111566 +164.93257 415281 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" +165.92276 140542 +166.93054 373835 +167.88789 81616 +167.93399 39719 +168.39183 46570 +168.88692 160667 +169.39093 118080 +169.88579 204681 +170.38995 112857 +170.89366 89696 +175.92462 91862 +176.93243 59909 "Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br" +177.94034 265478 +178.94821 210601 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" +179.95598 853154 +180.9462 220076 +181.9539 657910 +182.95724 77560 +196.84108 53161 +206.95418 72758 +207.03137 80316 +207.83334 47852 +208.35454 40428 +208.95224 72378 +209.3537 182946 +210.35266 252088 +211.35156 158673 +212.35054 42864 +219.83316 42373 +220.8409 46754 +229.83499 153681 +231.83293 332391 +232.84126 79588 +233.83087 187147 +242.84279 72491 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" +243.85056 82446 +244.8408 157930 +245.84865 160120 +246.85706 135082 +247.8468 84207 +248.85417 41371 +256.85907 67183 "Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2" +257.86624 532758 +258.87457 294901 +259.86429 1006883 +260.87265 412272 +261.86221 575991 +262.87036 176371 +263.87793 67554 +281.04987 40838 +310.75134 53464 +311.759 74812 +312.74835 50883 +313.75665 84088 +322.76849 179883 "Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3" +324.76642 542690 +325.77368 87811 +326.76428 586124 +327.77136 81844 +328.76239 214591 +335.77606 50829 +336.78394 60343 +337.7919 435768 +338.78217 245767 +339.78982 1014634 +340.77988 343395 +341.78775 915226 +342.7948 211474 +343.78561 319554 +344.79385 56623 +391.685 50768 +393.68289 46580 +401.68665 160518 +402.69455 127183 +403.68454 614644 +404.69232 429618 +405.68259 919887 +406.69019 575013 +407.68045 612053 +408.68826 369247 +409.67859 141849 +410.68579 89327 +416.71014 219363 "Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True" +417.70175 151378 +418.70801 851186 +419.71552 413664 +420.70593 1222938 +421.71326 508477 +422.70386 789058 +423.71146 295354 +424.70157 210096 +425.71018 69050 +480.60443 409083 "Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True" +482.60242 1931526 +483.60623 143832 +484.60037 3821347 +485.60348 268505 +486.5983 3723596 +487.60205 256964 +488.59619 1758766 +489.59961 122980 +490.59433 336186 +495.62802 352401 "Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False" +497.62601 1736174 +498.63007 138090 +499.62393 3380960 +500.62738 267579 +501.62189 3264486 +502.62503 280085 +503.61981 1564541 +504.62393 128788 +505.61786 287181 + +NAME: 2,3,5,6-Tetrabromo-p-xylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2051.4 +PRECURSORMZ: 421.7138 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6Br4 +INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 72 +70.07739 158694 +71.08521 89757 +74.01478 319287 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02263 446989 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03043 263027 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +84.09302 210136 +85.00694 209315 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10081 285367 +86.01471 246000 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02258 296697 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.97 78223 +89.47398 76088 +89.97785 1051418 +90.47953 172756 +90.97681 944884 +91.47844 102713 +92.93308 70491 "Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br" +98.01469 325705 +98.10858 363576 +99.02251 221238 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03033 240828 +101.03817 350259 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04596 1662426 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05376 210155 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +116.93285 99589 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" +128.93285 238509 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" +129.0441 217005 +129.93185 467967 +130.93082 374596 +131.93858 97363 +139.92482 98349 +140.93275 119798 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" +142.93066 102514 +164.93257 83532 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" +166.93054 97274 +169.39954 113851 +170.39854 292593 +171.39749 254440 +172.39648 90063 +178.94824 72672 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" +179.95598 916192 +180.96374 808883 "Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br" +181.95389 991511 +182.96172 741205 +183.96512 91348 +258.87408 718769 "Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True" +259.88217 1133236 +260.87207 1509993 +261.87997 2152759 +262.87009 998278 +263.87793 1008007 +264.88675 146440 +278.88257 73367 +337.7919 201560 +338.79965 1692716 +339.7898 704172 +340.79758 5111128 +341.78778 1015117 +342.79547 4934760 +343.80035 628564 +344.79343 1551549 +345.79895 146888 +417.71793 1185782 "Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False" +418.72165 153695 +419.71588 4800734 +420.71945 454165 +421.71381 6934666 +422.71728 598457 +423.7117 4501896 +424.715 397486 +425.7096 1084233 +426.71256 87238 + +NAME: Allyl 2,4,6-tribromophenyl ether +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1753.5 +PRECURSORMZ: 370.80383 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7Br3O +INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N +INCHI: +SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 168 +71.08521 44628 +72.08854 7278 +73.04649 7995 +74.01479 19564 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +76.03043 6422 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03824 11169 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91747 18934 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.9253 6238 +80.91542 4038 +81.92323 10644 +82.07738 4743 +84.04408 2997 +85.00692 8052 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06445 17558 +88.03046 7935 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +90.04604 11256 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +93.05685 4582 +94.93104 8834 +95.08512 14659 +96.0566 7446 +96.09295 8442 +97.06444 4133 +97.1008 5534 +99.08003 7480 +99.11639 8505 +100.02617 5056 +100.11973 7422 +102.04595 21063 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05377 20532 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0616 14305 +105.06946 6834 +106.04092 4325 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +110.03567 7522 +111.07996 2621 +111.11634 8436 +113.13186 6830 +115.0537 4917 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +115.92508 3567 +116.06145 2800 +116.93287 10101 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" +117.06934 10556 +117.92313 4209 +118.07713 11565 +118.93102 2527 +120.09284 8524 +121.06427 5147 +122.07201 7156 +124.06247 5517 +124.94141 3098 +125.13201 5030 +126.04587 3933 +126.13964 12990 +127.14745 4976 +128.15533 10634 +129.06931 3278 +130.07715 3868 +131.04854 55656 "Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O" +132.05638 5270 +133.01289 3867 +135.11603 4042 +137.04109 3875 +139.92484 11334 +140.93275 109630 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" +141.16293 3563 +141.92668 3708 +142.07698 2933 +142.93069 111460 +147.11597 4148 +149.0226 25788 +152.06123 9479 +152.93254 17938 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" +153.92287 3368 +154.93059 11848 +155.08481 5295 +155.1786 3765 +156.09258 6477 +157.10036 4143 +159.07947 4756 +159.11594 6463 +161.13171 3317 +164.06128 3735 +165.06902 6508 +167.03294 3582 +168.09219 8276 +169.10031 5985 +169.9353 4237 +171.11603 4350 +179.08458 4022 +188.04584 5532 +191.08458 5332 +191.17806 5674 +193.10017 5487 +194.84302 17885 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" +194.9951 6357 +195.11591 4326 +195.9507 7590 +196.84096 27920 +196.97435 2474 +197.94882 8363 +198.83873 17244 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" +200.9722 3055 +207.03136 7432 +208.95865 46085 "Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True" +209.01062 6904 +209.96649 226202 +210.95659 73378 +210.9899 17919 +211.96443 246070 +212.9678 23657 +219.85056 18302 +220.85864 22807 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" +221.84842 34791 +222.85646 24368 +223.8465 15672 +224.85463 5856 +225.04184 12483 +227.02107 11550 +227.17807 2914 +231.85049 9887 +233.84882 22279 +235.84668 8008 +246.23325 2989 +247.84544 22000 +249.84343 61747 +251.85921 32469 +262.88788 6263 +265.01883 2855 +267.99777 4191 +274.86899 10664 "Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True" +276.86679 9465 +278.86462 8130 +280.88113 2861 +281.04977 11269 +282.04993 9154 +285.00848 8532 +286.8688 9905 "Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O" +287.87637 3261 +288.88443 80477 "Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True" +289.87479 4785 +290.88251 142169 +291.88675 4467 +292.88031 47939 +293.88678 3709 +298.76852 64102 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" +300.76657 177258 +301.77017 9300 +302.76453 182095 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" +304.76233 45728 +326.76352 44990 "Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True" +326.9646 5211 +327.77161 30081 +328.76138 121589 +329.76929 108661 +330.75934 136478 +331.76736 98991 +332.75736 45434 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" +333.7652 29981 +355.0679 2669 +359.02725 5293 +360.02823 2494 +367.80261 27555 "Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False" +369.80014 99362 +370.80383 8497 +371.79846 87870 +373.79602 35029 +400.98273 4142 +415.03543 2652 +537.39087 6097 + +NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2060.1 +PRECURSORMZ: 449.70844 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6Br4O +INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N +INCHI: +SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 103 +70.0774 29037 +73.04651 11368 +77.03825 17989 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91746 12952 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +78.98431 8214 +79.05389 11826 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92528 12535 +81.92322 17954 +90.04606 14691 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +92.02524 6775 "Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O" +92.93309 14075 "Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" +95.93879 7499 +96.09291 17498 +97.02799 7706 +97.06438 10144 +99.11639 36721 +103.05378 10008 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06158 22489 +115.92504 10215 +116.93292 10369 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" +117.06933 6054 +117.92309 11480 +118.94858 69579 "Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True" +120.94647 82802 +121.06426 8341 +122.03572 10684 +122.07202 6144 +122.94339 12748 +123.07988 7046 +123.11632 8388 +128.15533 5870 +129.06928 10867 +130.07713 17462 +133.10046 6910 +139.92505 11111 +140.93272 145114 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" +141.92679 17874 +142.93072 158148 +147.11609 10242 +152.93262 16093 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" +154.93056 12344 +156.0802 6467 +171.95094 10798 +186.99301 7403 +189.06877 6008 +190.99992 12048 +194.84305 13362 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" +194.99489 7298 +196.84079 34752 +198.83878 14638 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" +200.97208 6182 +208.95862 156522 "Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO" +209.96193 19587 +210.9566 142346 +211.9599 13333 +219.85074 29335 +220.85881 33762 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" +221.08322 10151 +221.84882 52504 +222.85666 38018 +223.8466 24645 +224.85428 18290 +231.85017 11314 +233.84878 15386 +235.84638 6572 +247.84549 43321 +249.84343 69236 +251.84154 54018 +265.01865 6593 +268.91693 5952 +286.86887 92203 "Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True" +287.87695 111971 +288.86679 180227 +289.87488 181271 +290.8649 78478 +291.87277 99905 +298.76852 86924 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" +300.7666 248450 +302.7645 238680 "Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O" +303.76816 9869 +304.76263 82447 +315.03098 7208 +324.78421 32589 "Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3" +326.78201 226308 +327.77124 201769 +328.76144 432547 +329.7692 577302 +330.7594 327602 +331.76712 577667 +332.75736 126964 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" +333.76498 183611 +334.76877 7565 +366.7948 24803 "Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True" +367.78488 12762 +368.79254 84848 +369.78284 15374 +370.7904 79145 +371.7944 6095 +372.78854 22852 +429.08691 7522 +447.71115 39674 +449.70844 47002 +451.7067 27610 + +NAME: Pentabromobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2083.6 +PRECURSORMZ: 472.59586 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6HBr5 +INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 84 +70.0774 171362 +71.0852 122262 +73.00694 81849 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +77.03823 76934 +78.91746 78459 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.05389 187035 +80.91542 93668 +81.92322 41408 +84.09302 131440 +85.1008 393336 +89.0382 45161 +90.04603 64502 +90.91745 47065 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" +92.91534 54461 +98.10858 50627 +99.11639 50027 +105.06944 275270 +106.07721 46128 +107.08506 40514 +114.91718 71816 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" +115.91628 80210 +116.91518 82573 +127.92495 41162 +129.92305 44440 +151.92484 959583 +152.92809 111151 +153.92278 945493 +154.87999 215999 +154.92609 77315 +155.87901 401538 +156.87801 409257 +157.87703 132109 +184.99512 72587 +186.993 81415 +195.83321 44243 +207.8331 79196 +209.83116 42247 +229.8351 144056 +230.84285 237722 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" +231.83296 320305 +232.84087 470732 +233.83095 240753 +234.83879 430977 +235.79599 380988 +236.79498 361930 +237.79392 189018 +266.91898 47302 +309.76074 296863 +311.75867 872982 +312.7623 63599 +313.75662 850414 +314.7597 56424 +315.75443 290341 +327.77106 72632 +329.76916 140519 +331.76715 104474 +340.77289 50995 +342.77084 42548 +388.67865 43675 +389.68674 68204 +390.67688 164742 +391.68457 239267 +392.67465 250100 +393.68256 349230 +394.67248 169308 +395.6803 223225 +396.67038 45660 +397.67822 50323 +416.68521 146641 +418.6828 563087 +420.68094 835452 +421.71463 40523 +422.67886 531641 +424.6766 127670 +467.59665 416957 "Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False" +469.5946 2055796 +470.59802 131115 +471.59247 4038278 +472.59586 251754 +473.59039 3891446 +474.59366 242854 +475.58832 1867185 +476.59128 117455 +477.58652 362771 + +NAME: Hexabromobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2475.3 +PRECURSORMZ: 551.5015 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6Br6 +INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N +INCHI: +SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 109 +70.0774 169091 +71.0852 117573 +77.03824 45010 +78.91745 128847 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.92524 48648 +80.91541 168003 +84.09302 179900 +85.1008 180936 +90.00967 323202 +90.91742 116693 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" +92.91537 113323 +98.10858 61470 +100.00514 65931 +114.91727 445211 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" +115.91622 547316 +116.91519 462798 +138.91713 120789 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" +140.93275 155174 +150.91702 222313 "Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br" +151.9248 236725 +152.91489 241055 +153.92279 225327 +154.3762 164479 +155.37514 483904 +155.87947 98391 +156.3741 491692 +156.87819 89981 +157.37315 167631 +159.83313 43840 +166.91197 103773 +168.90973 102105 +178.92296 65905 +180.92102 53284 +193.83514 182035 +194.83411 609633 +195.8331 995186 +196.33458 63680 +196.83205 641625 +197.33369 44786 +197.83098 195837 +205.83496 59984 +207.03134 45417 +207.83312 134058 +209.83095 50980 +229.83502 1272968 +230.83749 102584 +231.83295 2575582 +232.83542 214753 +233.83089 1259747 +234.83324 126863 +235.29242 46991 +235.79598 77126 +236.79509 51348 +273.75232 248066 +274.75119 607608 +275.75009 774888 +276.74912 580335 +277.74814 220875 +308.75287 230265 "Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3" +309.76114 68378 +310.75088 685518 +311.75922 176555 +312.74878 660256 +313.75717 185911 +314.7468 229888 +315.75491 64364 +387.67099 267038 +389.66898 1014147 +390.67212 74839 +391.66696 1611999 +392.67084 103202 +393.66498 1097852 +394.66901 69515 +395.6626 319548 +405.66373 87579 +407.66153 161502 +408.67001 57538 +409.65958 123026 +418.68265 143928 +420.681 194887 +422.67877 141510 +466.58829 98377 +467.59589 82715 +468.58667 453001 +469.59445 499028 +470.5845 903311 +471.59241 963435 +472.58224 852208 +473.59033 929912 +474.57974 401928 +475.58816 442234 +476.5766 59911 +477.58655 80551 +496.59314 142228 +498.59091 265700 +500.5889 266535 +502.58701 131329 +545.50775 231656 "Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False" +547.50568 1396324 +548.50922 92247 +549.50366 3364383 +550.50714 218832 +551.50153 4362586 +552.50488 264336 +553.49945 3040230 +554.50311 176639 +555.4975 1161256 +556.50134 73336 +557.49524 146273 + +NAME: 2,3,4,5,6-Pentabromobenzyl alcohol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2726 +PRECURSORMZ: 500.577 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H3Br5O +INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N +INCHI: +SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 195 +71.08522 25616 +73.04649 16313 +74.01475 2282 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +78.04608 7067 +79.92528 13188 +80.06167 2245 +80.91543 10298 +81.52651 2275 +84.09302 3510 +85.00695 24237 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.1008 62605 +86.01469 17134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.03819 3020 +93.94089 4180 +95.08513 15319 +95.93884 2751 +96.09293 9393 +96.99341 4190 +97.06442 5928 +97.10078 24815 +98.07225 4255 +98.10859 40128 +100.11984 5447 +102.04596 8202 +104.0616 15506 +105.06945 5918 +106.04088 20615 +107.04869 6117 +109.10073 6901 +111.04359 2415 +111.11633 6357 +112.12415 5914 +118.93076 3818 +118.99738 4788 +119.08495 2554 +120.97665 3137 +121.06422 8149 +122.03567 7677 +122.10838 11228 +124.06261 2664 +124.12405 2748 +125.13191 8503 +126.13967 2475 +126.90338 8509 +128.00171 4690 +133.01291 2140 +133.06432 7303 +134.07201 2733 +137.00775 3042 +138.10321 2594 +141.92673 8487 +142.94852 5531 "Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br" +143.08489 4965 +144.05608 2765 +145.06413 9472 +149.02261 14037 +150.13954 3030 +151.02336 7458 +151.92488 16459 +153.92274 21388 +155.08469 8248 +161.13165 4051 +162.3828 5478 +163.14719 7919 +163.38202 5556 +163.92462 6141 +164.93269 45745 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" +164.94814 2236 +164.98463 4569 +165.16293 5501 +165.92281 13452 +165.991 2888 +166.07683 6344 +166.93069 42865 +167.0331 7689 +167.08453 9440 +171.01305 2962 +173.94894 6602 +181.06381 2391 +183.07953 3154 +184.0873 3495 +188.04585 2350 +189.05373 3233 +189.16255 4409 +192.09244 2423 +192.97934 11310 +193.19428 3073 +198.97412 2497 +200.97211 3350 +202.07663 2321 +207.03137 21803 +210.98988 4136 +211.98912 5074 +212.98665 5264 +213.08998 9381 +213.99799 2275 +217.19392 2413 +219.20966 3345 +229.00032 4669 +229.83487 18142 +231.83286 41296 +232.84097 14347 +233.22525 4798 +233.83093 28689 +234.83899 3354 +239.09381 4595 +239.17848 3662 +242.84291 3537 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" +243.85065 8855 +244.85846 22057 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" +245.84869 14295 +246.85648 24380 +247.84634 8739 +248.85452 7354 +251.85881 2434 +253.01553 3170 +265.01865 3068 +268.97723 4183 +278.88248 4366 +280.88065 3444 +284.0296 5198 +287.0051 3805 +300.05957 7390 +310.75073 10910 +311.75867 27214 +312.74808 8229 "Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O" +313.75674 21364 +315.77182 8147 +322.76877 25260 "Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" +324.76642 77547 +325.77496 10598 +326.76413 80459 "Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O" +327.772 4648 +328.76248 19904 +329.0134 9134 +329.76874 8175 +340.76099 8000 +342.01657 5732 +346.08563 5458 +368.79257 7644 +369.78207 4190 +370.79175 3156 +386.99991 4244 +389.66888 6198 +391.02826 2605 +391.68396 35056 +393.68246 24963 +394.78925 7896 +395.68002 16775 +396.78711 31115 +398.78516 36902 +399.00287 3139 +400.67932 5489 "Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True" +400.78268 6331 +401.68646 5631 +402.67676 27703 +403.03113 6277 +403.68469 25289 +404.67459 61363 "Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O" +405.08093 4225 +405.68265 56465 +406.08264 3270 +406.67236 51678 +407.67996 35051 +408.68805 11131 +409.67783 5647 +415.03528 4144 +420.66919 6325 +421.6774 7838 +423.67529 3482 +429.08676 10109 +444.70407 7225 +446.70264 38055 +447.34491 4570 +448.34836 5852 +448.7005 46793 +450.69842 35036 +452.69598 6655 +472.699 32926 +473.59164 4567 +474.69717 140044 +475.70007 6836 +476.69531 212276 +477.69846 21711 +478.69312 114165 +479.69635 17491 +480.69134 33788 +482.60236 23731 +483.60962 5027 +484.59994 33489 "Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O" +485.60779 17657 +486.59839 30758 +487.60562 17996 +488.59601 16229 +498.57925 6095 + +NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2834.1 +PRECURSORMZ: 537.39209 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18Br4O2 +INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 114 +70.07741 318443 "Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.08522 70004 "Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +72.08856 8585 +74.01481 9923 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03825 9696 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91748 15626 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.0539 622032 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92529 19025 +80.06171 114970 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +80.91544 29513 +81.06956 103410 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92325 22520 +82.07737 95876 "Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" +83.08517 404262 "Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +84.09302 349909 "Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" +88.03035 10634 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +94.04093 34047 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08513 40198 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10078 19932 "Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True" +98.03587 10253 +98.07221 11273 +98.10859 39750 "Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" +99.11639 24621 "Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True" +109.10075 13614 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +111.11632 16623 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" +112.12416 93634 +117.06934 27784 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +119.08499 9567 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" +120.09282 14681 +121.10061 9299 "Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13" +123.07994 12083 "Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O" +123.11626 28305 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" +131.08493 9667 "Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11" +133.10052 10519 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" +136.08768 8524 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" +147.0797 16825 "Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O" +147.1161 18154 "Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15" +149.02261 25592 +149.13176 10617 "Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17" +151.9248 148907 +152.06136 17678 +152.93262 11982 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" +153.92281 135337 +154.9303 18810 +177.1628 8978 +178.07689 10552 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" +183.07953 10063 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +184.08731 14498 +191 21788 +192.97928 22249 +193.10013 13121 "Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13" +207.03139 69176 +208.03058 9831 +210.98993 9028 +212.96906 10278 +230.00003 8804 +230.84293 12510 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" +231.85121 33718 +232.84076 119033 +233.84889 75524 +248.98724 13362 "Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO" +251.85895 12644 +253.85689 13088 +255.01239 8287 +258.83777 46963 "Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O" +260.83569 35950 +269.97647 12596 +281.04987 44776 "Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO" +282.04983 18123 +283.02911 17395 "Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2" +302.76538 9315 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" +309.76092 80498 +311.75873 182834 +313.75674 199078 +315.75461 74533 +325.98535 8172 +327.03381 15957 +329.7688 44441 +331.76685 37206 +338.76321 93015 +340.76111 261045 +341.01605 8734 +341.7645 25672 +342.01584 10904 +342.75906 240892 "Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2" +342.99542 9652 +343.76218 10447 +344.75745 99622 "Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3" +356.75671 30397 "Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3" +357.76453 17526 +358.75382 30856 +359.76218 19585 +360.76947 22540 +361.76004 8228 +372.76981 19345 +390.67718 24827 +392.67456 34240 "Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O" +394.67258 19961 +416.67267 116727 +418.67078 425164 +419.67401 21342 +420.6695 806666 "Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2" +421.67218 54466 +422.66666 457597 +423.66971 18313 +424.66452 87355 +433.67691 23723 +435.6741 118283 +436.68195 60570 +437.67206 198489 +438.67978 88196 +439.67007 113985 +440.6774 55242 +441.66779 16629 + +NAME: syn-Dechlorane plus +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3373.9 +PRECURSORMZ: 574.75336 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl12 +INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N +INCHI: +SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 161 +70.07684 121577 +73.0459 119652 +77.03762 317475 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" +78.04545 158730 +79.05325 1215057 +80.06102 325096 +81.06889 430180 +82.94392 128942 +84.94098 107545 +91.05312 663738 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" +93.06879 197406 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" +95.08436 207957 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" +96.99263 162573 +105.06861 338356 +106.9436 129099 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.08418 249451 +108.94069 129528 +113.03717 131809 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.05276 116284 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.9045 191020 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" +118.90147 214975 +132.95902 121303 "Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2" +133.01183 215529 +136.0056 138251 +139.0524 149868 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" +140.90413 185155 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" +141.06799 108069 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" +142.90117 253554 +146.99767 111897 "Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl" +149.02138 385243 +152.06009 90662 +156.95863 103809 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" +158.9556 164724 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" +162.02094 152013 +164.9469 117900 +165.06764 202876 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" +166.07104 97827 +169.96622 430515 +171.96326 282425 +179.96173 159082 +181.92421 159782 +182.97386 512701 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" +183.98163 150679 +184.9709 301155 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" +190.91907 196168 "Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3" +192.93475 373347 "Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3" +192.97778 443427 +194.93184 380763 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" +194.99338 405506 +195.9814 238565 +197.97848 154390 +199.0282 232878 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" +200.036 93916 +200.87999 397555 +201.04388 128638 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" +201.88774 99709 +202.87717 542066 +203.92694 405096 +204.87413 267565 +204.93466 350736 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" +205.9239 393712 +206.93173 349358 +207.02969 443681 +207.92081 146199 +208.02925 128263 +208.92889 189559 +213.88768 493086 +214.89575 107046 +215.88475 605512 +216.93446 410758 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" +217.8818 321834 +217.94228 112559 +218.93164 458068 +219.93948 108482 +220.92859 240590 +226.8954 2812339 +227.89825 233863 +228.89246 3665325 +229.94218 378791 +230.88948 2021842 +230.95006 155584 +231.93918 256320 +232.88649 543787 +232.94717 168917 +234.8407 2151432 +235.00449 332271 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" +235.84854 2125651 +236.01276 136399 +236.83769 3594746 +237.00156 195117 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" +237.84567 3432387 +238.83472 2621838 +238.84842 258488 +239.84264 2418048 +239.90321 133564 +240.83176 1006440 +240.91104 516662 +241.83975 721093 +242.90797 574578 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" +243.8365 125106 +243.91153 115580 +244.90506 305341 +247.84843 117566 +248.85622 185943 +249.84543 106213 +250.85336 350384 +252.8504 240115 +252.91081 1158163 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" +253.01346 261197 +254.90781 1260972 +255.91135 92264 +256.90485 614979 +258.90182 91318 +260.85617 270618 +261.86408 326484 +262.85312 553234 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" +263.86112 463060 +264.8501 473995 +264.86893 122586 +265.85849 307586 +266.8472 153524 +266.90778 294748 +266.92621 343180 "Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4" +268.92362 287022 +268.97501 237254 +269.80924 4513440 +270.81238 233865 +270.9202 135969 +270.98093 444474 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" +271.02393 535681 +271.80621 9008834 +272.80939 448887 +272.97824 286940 "Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4" +273.80325 7091239 +274.80643 272970 +275.80017 2746936 +276.80368 93854 +276.86893 138976 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" +277.79724 701726 +281.04755 1500184 +283.02686 507208 +294.95709 1397404 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" +295.96063 160819 +296.9541 1761755 +297.95718 197300 +298.95117 791013 +299.95477 110616 +300.94797 177077 +306.93881 90737 "Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True" +306.95688 415186 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" +308.95401 434092 +310.95081 242213 +342.93308 269588 +344.92993 476246 +346.92682 300170 +494.81128 123007 "Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9" +530.78851 91083 "Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True" +532.78491 175109 +534.78272 118271 +566.76446 106623 +568.76202 131642 + +NAME: anti-Dechlorane plus +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3412.9 +PRECURSORMZ: 651.70978 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl12 +INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N +INCHI: +SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 162 +77.03762 347844 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" +79.05325 1325458 +80.06107 374488 +81.0689 279727 +82.94395 152131 +84.94102 134245 +85.10013 125367 +89.03748 100636 "Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5" +91.05312 648316 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" +93.06876 244077 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" +95.08437 126550 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" +96.99262 95086 +99.0217 102534 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" +105.0686 213650 +106.94366 91896 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.08419 328065 +108.94075 123656 +113.03715 193478 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.05278 158048 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.90443 233751 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" +118.90161 235708 +126.04479 125185 +132.92117 103522 +133.01184 178375 +136.00566 143049 +139.05254 124821 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" +140.90411 244075 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" +141.06815 92106 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" +142.90109 252899 +149.02142 325925 +149.04292 305770 +156.95854 145076 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" +158.95577 159958 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" +162.02097 167731 +164.94682 119738 +165.06766 246995 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" +166.90091 188480 "Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4" +168.91664 106791 +169.96626 479280 +170.9742 142400 "Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2" +171.96326 326462 +172.97116 135323 "Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3" +175.14578 98639 +179.927 107977 +181.92421 156542 +182.97391 506534 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" +183.9773 154013 +184.97089 352798 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" +190.91922 207322 "Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3" +190.99854 205997 +192.93492 433121 "Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3" +192.97777 511636 +194.93176 296353 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" +194.99341 263939 +195.98161 258602 +197.97862 146582 +199.02829 178834 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" +200.03633 107025 +200.88008 404969 +201.04401 130815 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" +202.87701 526023 +203.9268 434921 +204.87412 257917 +204.93469 346863 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" +205.9238 376900 +206.9317 374107 +207.02968 621695 +207.92084 142270 +208.02925 122562 +208.92882 206765 +209.00891 159998 +213.88777 487101 +215.88478 608882 +216.93451 457963 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" +217.88193 291168 +218.93156 499607 +219.93947 117085 +220.9472 214597 +226.89539 1731947 +227.90356 187245 +228.89246 2259328 +229.89497 335505 +230.88946 1236422 +230.94992 144540 "Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3" +231.93938 230110 +232.88649 221469 +232.94705 186628 +234.84068 2267362 +235.00474 322433 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" +235.84862 1894566 +236.01257 149491 +236.83772 3687928 +237.00146 195862 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" +237.84567 3221049 +238.0096 97380 +238.83473 2670109 +238.84862 313013 +238.89529 112884 "Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4" +239.84265 2181064 +239.90288 124465 +240.83176 1030940 +240.91096 475960 +241.8396 655259 +241.90006 166718 +242.82887 125705 +242.90805 459309 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" +243.83705 104614 +244.90546 204262 +247.84843 97526 +248.85602 196358 +249.84528 196808 +250.85339 351505 +251.84242 120477 +252.85019 272259 +252.91083 843802 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" +253.01347 266356 +254.90776 848786 +256.90491 376110 +260.85608 240124 +261.86404 272058 +262.85318 370521 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" +263.86112 499178 +264.85037 360630 +264.91104 118661 "Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4" +265.85803 314372 +266.90778 249484 +267.85495 95547 +268.92319 214220 "Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True" +268.97507 197394 +269.80924 4692542 +270.81259 254156 +270.96256 105335 "Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4" +270.9808 446690 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" +271.0239 291444 +271.80618 9031055 +272.80939 444491 +272.97806 333790 "Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4" +273.80325 7211486 +274.80667 380458 +274.8718 105023 +274.97507 101364 +275.8002 3072286 +276.8038 150698 +276.86902 181516 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" +277.79724 735910 +278.86505 106774 +279.79468 92880 +281.04755 279748 +292.94052 108740 "Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4" +294.95715 804252 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" +296.9541 902866 +297.95718 100795 +298.95105 442892 +306.95685 488746 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" +308.95386 541435 +310.95138 244700 +328.91809 102305 +330.91412 145295 "Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6" +342.9332 424572 +344.92999 603319 +346.92694 323697 +532.78455 135726 + +NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1992.5 +PRECURSORMZ: 348.84259 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H12Br4 +INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N +INCHI: +SMILES: C1CC(C(CC1C(CBr)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +71.08522 43169 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03825 326332 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0461 131477 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.0539 1265664 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.05727 138725 +80.91543 42965 +81.06956 205704 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92323 30616 +84.09303 33375 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10081 75057 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +92.93308 29706 "Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" +94.93102 30169 +95.04874 30190 +95.08513 40749 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05379 108740 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.93298 27951 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" +105.06944 2695383 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.0728 398661 +106.94859 77967 "Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" +107.08505 566915 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.08842 54320 +108.94659 51947 +118.94859 90792 "Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" +120.94646 75813 +132.96419 42386 "Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" +134.96214 30171 +144.9641 39749 "Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True" +146.9621 38228 +156.96394 37609 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" +158.96191 48936 +184.99512 1252858 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" +185.99846 116161 +186.99306 1321577 +187.99646 113133 +189.00867 98235 +207.03143 29632 +264.92108 773799 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" +265.92395 62301 +266.91901 1507139 +267.922 124017 +268.91693 745628 +269.92014 63252 + +NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2006.1 +PRECURSORMZ: 342.99554 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H12Br4 +INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N +INCHI: +SMILES: C1CC(C(CC1C(CBr)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +70.0774 91262 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.0852 64765 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03824 309442 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04609 121541 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05389 1208354 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92528 29496 +80.05721 121224 +80.91542 28784 +81.06955 202344 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92324 37704 +84.09302 73523 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10081 144133 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +94.93102 28288 +95.04875 25405 +95.08511 33222 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +99.11639 29074 +103.05377 92315 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0616 33932 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +104.93298 28349 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" +105.06943 2526422 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07278 369887 +106.9486 72553 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" +107.08505 525094 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.08836 45448 +108.94653 44281 +118.94856 87723 "Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" +120.94649 75654 +132.96416 44573 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" +144.96396 42044 +146.96194 40152 +156.96402 38725 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" +158.96194 51719 +184.99512 1152243 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" +185.99846 109749 +186.99306 1226854 +187.99638 109683 +189.00874 93079 +264.92108 751806 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" +265.92377 59898 +266.91898 1452633 +267.92191 121757 +268.91693 717188 +269.91977 62485 + +NAME: 1,2,5,6-Tetrabromocyclooctane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2074.8 +PRECURSORMZ: 415.03531 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H12Br4 +INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N +INCHI: +SMILES: C1CC(C(CCC(C1Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +70.07742 53827 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +77.03824 539150 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0461 229130 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05389 2775783 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.05724 246002 +80.91541 49969 +81.92322 45662 +84.09302 47339 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.1008 129307 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +92.93307 51698 "Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" +94.93097 49008 +95.04876 66095 +95.08513 81434 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.0538 208651 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06158 49923 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06944 4438127 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07724 784042 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +106.9486 82869 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" +107.08505 562594 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.08843 50714 +108.94661 52005 +118.94855 272922 "Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" +120.94649 240374 +132.96416 111210 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" +134.96211 63073 +144.96405 94596 "Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True" +146.96196 78765 +156.964 221765 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" +158.96191 271160 +160.97751 49477 +184.99512 1356464 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" +185.9985 131111 +186.99303 1372720 +187.99631 129100 +264.92105 500790 "Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" +266.91901 984060 +267.92178 80651 +268.9169 486067 +344.84644 52034 +346.84457 158230 +348.84253 163181 +350.84058 54785 + +NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2836.8 +PRECURSORMZ: 539.73718 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H12Br2Cl6 +INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N +INCHI: +SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 267 +70.0775 36843 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08532 32652 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.98374 33115 "Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" +75.02275 69263 "Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True" +77.03835 427388 "Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True" +78.0462 111060 "Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91756 48710 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.92537 51239 +80.04916 227324 +80.91553 45362 +81.92333 66890 +82.53448 29250 +82.9447 76448 "Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +84.94186 101152 +84.9837 47723 "Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True" +85.10091 82335 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.01479 29796 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02267 51688 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03828 58855 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05396 2553510 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06178 872105 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06964 329061 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04106 30918 +94.96801 45447 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.04888 72053 +95.08527 109874 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +95.93898 26730 +96.03353 53578 +96.09306 26749 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +96.98368 86875 "Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True" +98.0148 53950 +99.02273 94866 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.51489 27352 +101.01502 108633 "Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True" +103.05392 74230 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06959 759395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07291 97504 +106.94456 79122 "Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" +107.08519 2636314 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +107.97576 34932 +108.08855 246961 +108.98357 125758 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +113.01496 144970 "Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True" +114.02268 43741 +115.0305 80998 "Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True" +115.05387 126227 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.90561 111953 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" +118.90268 202089 +118.94866 62720 "Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" +120.94662 153307 +122.99916 52323 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01475 70793 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" +126.04592 69934 +127.03049 92006 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.06941 32484 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +129.93674 40430 +131.93378 33845 +132.9836 115633 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.01308 137577 +134.95721 61960 +136.00702 60089 +137.00795 28849 +138.04616 43594 +139.05373 110050 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.90547 123920 "Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True" +141.04607 212237 "Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl" +142.90256 121215 +143.04318 69644 +144.89961 93103 +144.96429 53550 "Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br" +146.96222 54476 +146.99898 97686 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" +148.0069 62154 +149.02277 143024 +151.02356 42398 +152.06151 44444 +152.93275 29199 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" +153.0692 31036 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +156.96002 100112 "Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True" +158.95705 129654 +160.00697 46709 +160.97267 67779 +162.02249 85117 +163.05374 60770 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.01944 40988 +164.9054 67038 "Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True" +165.06926 183442 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +166.0771 56923 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" +166.90212 93787 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.89944 76927 +168.95985 59125 "Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2" +169.96779 241162 +170.97563 74174 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" +171.96489 146480 +173.01459 126768 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" +175.03029 56987 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" +179.92876 47087 +180.96027 34798 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.92563 67001 +182.97557 236746 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +183.96506 28644 +183.9789 91760 +184.97261 273702 "Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True" +186.02245 49662 +187.01099 462033 "Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br" +188.01437 43471 +189.00894 348830 +190.921 139742 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +191.00032 27786 +191.92879 41434 +192.91803 245041 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +192.97958 264705 +193.9259 69167 +194.93375 169704 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" +195.98338 169587 +196.97478 68272 "Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl" +197.98032 83034 +199.03012 171740 "Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl" +200.03801 121944 +200.8819 80921 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" +201.04575 132445 "Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl" +202.07696 38945 +202.87907 103912 +203.92883 159649 +204.87607 48715 +204.93671 203731 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" +205.92575 198363 +206.9337 207046 +207.03166 117318 +207.92288 77467 +208.03075 43057 +208.93082 102328 +208.99115 180128 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" +209.01091 191665 +213.88969 157851 +214.89766 39351 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" +215.8868 220051 +216.93651 231415 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88388 109576 +217.94455 70213 +218.93362 218595 +219.94173 71412 +220.9723 192485 "Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True" +222.96967 128059 +224.967 29715 +225.88982 36252 +226.89752 473594 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +227.88655 89461 +228.89462 605177 +229.90244 93816 +229.94438 248027 +230.89171 424693 +230.95261 120072 +231.94136 180318 +232.84125 72774 "Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl" +232.94958 146792 "Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2" +233.93855 50474 +233.99902 43540 +234.84305 759836 "Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True" +234.98848 59326 "Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True" +235.00684 343889 "Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2" +235.85083 64156 +236.01477 226605 +236.83997 1263456 +237.00406 233045 "Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3" +237.84889 147159 +238.0123 130430 +238.83699 851043 +238.89758 71132 "Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True" +239.00136 34895 +239.84601 106924 +239.90523 167667 +240.83402 285984 +240.89476 141966 +241.90247 93505 +242.83102 44204 +242.91054 123838 +242.95207 203447 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" +243.89954 48646 +244.94934 127488 +246.94634 45550 +247.85057 39658 +248.85875 81182 "Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" +249.84793 69206 +250.85568 184120 +251.84511 57940 +252.8526 137084 +252.91312 405592 "Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4" +253.91583 29826 +254.8497 53400 +254.91011 399724 +255.91362 30034 +256.9072 208979 +256.96765 31295 "Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3" +257.9758 53110 +258.90408 34470 +258.98422 85188 "Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3" +259.97247 52647 +260.85895 135394 +260.98096 68595 "Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4" +261.86645 451384 +262.85608 254253 +263.8635 747517 +264.85291 342079 +264.91351 202925 "Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4" +265.86054 910978 +265.92917 438229 +266.84967 71498 +266.91016 225231 "Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True" +267.8577 160113 +267.92709 933010 +268.90714 177334 +268.96771 86893 "Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3" +269.81177 625802 +269.92511 391285 +269.97617 38035 +270.81497 29073 +270.96533 99944 "Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4" +270.98346 449197 "Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3" +271.80878 1118664 +271.97348 87661 +272.81232 56208 +272.98047 373007 "Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4" +273.80585 887189 +273.9826 49436 +274.8096 49989 +274.87405 46877 "Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" +274.97748 128652 +275.80273 377753 +276.87128 84221 +277.79987 91125 +278.86856 116857 +278.92844 68666 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" +280.92572 51878 "Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3" +281.05017 65452 +292.94409 44934 +294.94134 54741 "Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5" +295.82727 38147 +296.93814 31324 +297.82434 58844 +299.82126 57299 +300.88934 26982 "Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True" +301.88757 43076 +302.88663 49456 +304.8833 48454 +304.94403 55873 "Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4" +306.95981 331356 "Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4" +307.96332 56235 +308.95691 387707 +309.96011 62206 +310.95407 151666 +312.95074 37113 +342.93622 326375 "Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5" +343.93945 46096 +344.93323 482038 +345.93668 80913 +346.93033 287367 +347.93393 46160 +348.92718 89788 +372.87015 84572 +374.86771 177168 "Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5" +376.86475 152337 +378.86203 72123 +386.86743 27451 "Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True" +537.7392 37666 +539.73718 57277 +541.73444 57903 + + +NAME: alpha-Amylcinnamaldehyde +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1651.2 +PRECURSORMZ: 201.12714 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18O +INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N +INCHI: +SMILES: CCCCCC(=CC1=CC=CC=C1)C=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +76.03072 52184 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 237435 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 269347 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04162 322889 +81.06986 96164 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.04129 470694 +83.04909 224688 "Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True" +89.03854 273491 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0542 2439598 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05755 267480 +95.04912 185169 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.04432 71905 +102.04636 147019 "Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05418 251355 "Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06201 245973 "Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.06987 275659 "Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +107.04907 71291 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05417 3729289 "Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" +116.06198 1003159 "Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" +117.06976 2458166 "Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" +118.07312 318384 +127.05413 87884 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06198 789912 "Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" +129.06976 4206596 "Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" +130.0732 621025 +131.08545 1426475 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" +132.05685 201818 "Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" +133.06471 54567 "Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True" +141.06976 717743 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07761 200722 +143.08546 165537 "Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" +144.05685 95691 +145.06467 1596715 "Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" +146.06801 238197 +153.0697 79985 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07748 44508 +155.0602 356166 +156.06799 109036 +157.06455 48628 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.07242 259738 +159.08023 275143 "Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" +160.0836 54418 +169.101 78736 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.09592 223188 "Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" +174.10361 204174 +185.13223 116232 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" +187.11157 46724 "Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True" +215.14287 953431 +216.15074 356903 +217.15408 48402 + +NAME: trans-Cinnamaldehyde +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1278.1 +PRECURSORMZ: 132.05693 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8O +INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N +INCHI: +SMILES: C1=CC=C(C=C1)/C=C/C=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +74.0151 319192 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 219907 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03078 283761 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 2096450 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 2417510 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04165 213600 +91.05426 155223 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.04917 421914 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04643 856871 "Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05422 4374351 "Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06204 1183120 "Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.04474 177273 +131.04913 13156546 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05693 2373192 "Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" +133.06024 161844 + +NAME: Citral (Geranial) +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1268 +PRECURSORMZ: 152.11948 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N +INCHI: +SMILES: CC(=CCCC(=CC=O)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +70.07774 22907 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False" +73.04683 18183 +77.0386 146231 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0339 76701 +79.04166 781736 +80.04497 106210 +81.06988 384283 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.04131 104698 +83.04914 868105 "Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True" +84.05699 527779 "Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" +85.0648 58647 "Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True" +89.03861 10663 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 350990 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 63025 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06995 58685 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 450576 "Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False" +95.04917 323876 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.0444 34260 +97.06483 23061 "Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +98.07259 16502 +103.05424 26470 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 73591 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07774 20220 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False" +107.08553 74783 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True" +108.09333 47734 "Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False" +109.06483 200756 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10121 423712 "Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True" +110.07262 101406 "Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False" +115.05421 39126 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06987 37851 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08555 224629 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.08888 37559 +121.10118 56239 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.09652 9432 +123.11681 421680 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.11208 50388 +132.09335 11128 "Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12" +134.10899 21342 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" +135.06247 16363 +135.08041 12605 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +137.09608 667918 "Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True" +138.09943 64412 +147.06554 8853 +152.11948 33100 "Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False" +211.06044 13594 + +NAME: 1-Fluronaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1196.4 +PRECURSORMZ: 146.0526 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7F +INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC=C2F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +74.01511 47356 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.0104 23523 +83.04916 37229 +87.02294 20812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.04138 27135 +98.01518 33085 +99.02298 70039 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 22621 +120.03701 145741 +125.03863 100087 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04644 163768 +144.03697 58222 +145.04477 45990 "Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F" +146.0526 1698266 "Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False" +147.05591 185764 +163.05527 19250 +173.05096 52889 + +NAME: alpha-Hexylcinnamaldehyde +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1751.1 +PRECURSORMZ: 207.03215 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20O +INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N +INCHI: +SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +70.0777 71050 "Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.08553 106164 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" +75.02295 68626 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 69395 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03858 390154 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 325538 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +85.1012 65244 "Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +89.0386 514925 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 3799280 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05759 284144 +95.04917 282870 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 205836 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05424 320742 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06205 306758 "Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.06992 309477 "Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.10123 71760 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True" +111.08046 187832 "Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True" +115.05423 6172663 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" +116.06204 1313916 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" +117.06983 3595885 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" +118.07319 472458 +124.08831 92323 "Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False" +126.04643 70052 +127.05421 163374 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06204 1131265 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" +129.05774 93750 +129.06984 6320722 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" +130.07327 792934 +131.08553 2114886 "Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" +132.08888 238271 +135.08054 78133 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +141.06984 1077844 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07764 263936 +143.08553 208280 "Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" +144.0569 106547 +145.06474 2593633 "Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" +146.06805 341520 +153.06976 100850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07752 68646 +155.06029 658298 +158.07253 353434 +159.08031 328035 "Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" +171.11671 221580 "Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True" +173.09599 659898 "Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" +174.09932 130567 +201.12727 1646743 "Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True" +202.1351 576546 + +NAME: Lilial +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1532 +PRECURSORMZ: 204.15082 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20O +INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N +INCHI: +SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +78.03388 154349 +79.04167 251479 +89.0386 140983 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05427 2118266 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05762 286363 +102.04646 68672 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05425 66944 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06208 140917 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 933007 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07327 87756 +107.08556 85897 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05425 1399935 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 452050 "Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06988 1950138 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07324 206990 +119.08554 1592499 "Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True" +120.08889 165889 +128.06207 537574 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0699 170276 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07776 1207836 +131.08554 3760584 "Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09335 977824 "Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +133.10117 390893 "Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +134.10896 71281 "Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False" +141.06981 83260 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08551 192670 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10117 530021 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.08041 659760 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True" +147.11678 2353890 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +148.08821 768461 +149.09151 61470 +155.06029 67088 +159.11676 135077 "Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True" +161.09602 343616 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +171.11678 110543 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" +189.12727 5637073 "Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True" +190.13058 767210 +204.15082 284855 "Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False" + +NAME: alpha-Amylcinnamyl alcohol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1688.8 +PRECURSORMZ: 204.151 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20O +INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N +INCHI: +SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +71.08553 70350 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" +77.03858 228470 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.03387 257695 +79.04166 163273 +80.04499 67551 +81.0699 130664 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.0386 222501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 2887012 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06206 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06991 67443 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +95.08556 120275 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True" +99.08048 49533 "Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" +102.04644 92350 "Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05424 230299 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06206 551840 "Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.06991 1202464 "Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +106.07325 42231 +115.05423 3189826 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" +116.05758 546671 +117.06985 1273655 "Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" +118.0732 135623 +120.05696 57230 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +126.04642 36311 +127.05423 71447 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06204 1185568 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False" +129.06984 1975377 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True" +130.07771 1343488 +131.08551 388971 "Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True" +132.08893 48002 +133.06477 1848389 "Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True" +134.06813 197781 +141.06985 117523 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07768 55761 +143.08551 176709 "Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" +145.06473 217930 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.0804 60723 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True" +148.08818 144763 +149.0448 41347 +155.06029 85761 +201.12726 43998 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" + +NAME: Eugenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1355.6 +PRECURSORMZ: 164.08314 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O2 +INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C=CC(=C1)CC=C)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +73.04684 104731 +74.01512 83170 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +77.03862 1711648 "Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.0339 666443 +79.04168 851778 +80.04501 69470 +81.06992 144722 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03862 225808 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05427 2506040 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05762 116217 +93.06995 519764 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True" +94.04137 574987 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04918 365796 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04644 235889 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05425 2910824 "Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06207 1594840 "Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06992 1088335 "Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.07324 80955 +107.04917 358282 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.06486 79400 "Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True" +115.05427 364915 "Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" +117.06991 68239 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" +119.04916 147697 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" +121.0648 1762113 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" +122.03623 737520 "Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.03961 69167 +131.04918 2837033 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05699 1599668 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06479 1647019 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +134.06818 159461 +135.04404 150539 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True" +137.05971 1138465 "Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" +138.06299 100032 +147.08041 450573 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" +149.05968 2542464 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" +150.063 204780 +163.07529 188031 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" +164.08314 6569096 "Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False" +165.08649 579423 +209.01157 67793 +281.05102 109921 +285.00967 82918 +324.98636 73434 +355.06976 123911 +357.06644 95245 + +NAME: Isoeugenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1452.1 +PRECURSORMZ: 164.08308 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O2 +INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N +INCHI: +SMILES: CC=CC1=CC(=C(C=C1)O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +75.02295 139431 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.01818 37425 +77.03858 475441 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +79.04166 404963 +81.06994 55579 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.00729 80657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10113 42873 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.01516 34483 "Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False" +89.03856 63996 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +91.05426 731806 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True" +92.05756 72370 +93.06995 162557 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True" +95.0492 90439 "Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.04438 205558 +97.04773 24818 +98.09651 84936 +103.04166 865621 +104.04948 342171 +105.04475 271049 +106.02885 67166 +107.04922 103264 "Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05423 106379 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True" +119.04916 148823 "Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True" +121.06475 421796 "Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True" +122.06818 35870 +131.04913 755331 "Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True" +132.05692 267118 "Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False" +133.06476 426164 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True" +137.05978 117986 "Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" +146.05998 196203 +147.05524 150795 +149.05971 591194 "Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True" +150.06313 28905 +155.06027 237477 +159.05524 68597 +160.06296 145563 +163.07529 141083 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" +164.08308 2337211 "Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False" +165.08644 207798 +171.05521 84162 +184.08798 25253 +207.03244 29511 +225.04286 40788 + +NAME: 4-Methoxybenzyl alcohol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1285.7 +PRECURSORMZ: 138.06746 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10O2 +INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(C=C1)CO +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +74.01508 92951 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +77.03858 2774913 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.03387 794728 +79.04164 1427235 +80.04496 107511 +85.06479 227982 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" +89.03858 391206 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05424 1328456 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.02566 426879 "Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False" +94.04132 3840171 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04913 853517 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03351 1578123 "Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True" +106.04132 624961 "Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False" +107.04914 1278412 "Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05249 118930 +109.06479 8142086 "Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True" +110.06814 647871 +121.06476 3152403 "Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +122.06811 335126 +123.044 369789 "Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True" +135.04401 795817 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +136.05186 191014 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" +137.05966 3625137 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +138.06746 3606238 "Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False" +139.07082 334375 + +NAME: Methyleugenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1398.8 +PRECURSORMZ: 178.09866 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H14O2 +INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C=C(C=C1)CC=C)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +77.03857 3248478 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04642 1250218 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.04165 2942231 +80.04499 207903 +89.03859 1133909 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 448141 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05424 10097310 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05759 1154565 +93.06988 202868 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 189141 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04916 696896 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 565541 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05422 6558848 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.05757 957870 +105.0699 2086694 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04131 317183 "Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False" +107.04913 9143905 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05248 929785 +115.05421 3883176 "Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" +116.05757 710846 +117.06984 1085768 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" +118.04122 283361 "Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False" +119.04913 1131142 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" +120.05695 665240 "Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False" +121.06474 767745 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" +131.04915 1712245 "Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05695 692877 "Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06476 411395 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +135.0804 3075233 "Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True" +136.08374 474723 +145.06471 505599 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.07256 630792 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False" +147.08034 9804147 "Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" +148.08368 1062419 +149.05962 802328 "Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" +151.07524 2029293 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" +152.07861 274838 +161.05962 197516 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 191019 "Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07523 7098975 "Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True" +164.07864 786647 +177.09088 450781 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" +178.09866 17681958 "Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False" +179.10199 2013476 + +NAME: Cinnamyl alcohol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1309.5 +PRECURSORMZ: 134.07257 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10O +INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N +INCHI: +SMILES: C1=CC=C(C=C1)/C=C/CO +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +74.0151 184973 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.01038 156293 +76.03077 230397 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 1958489 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 2513248 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04165 2104406 +80.04497 143106 +86.01511 84632 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02297 94677 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03858 722835 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 116462 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05424 6621026 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06203 8250774 "Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06543 611489 +95.04916 321075 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 468705 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05423 1702405 "Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.05756 242368 +105.06989 2165852 "Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +106.06513 532054 +107.07295 214884 +115.05421 3932489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06203 1235671 "Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False" +117.06984 373837 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +131.04913 600050 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.0569 114052 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.06477 1030751 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07257 1076250 "Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False" +135.0759 89327 + +NAME: Benzyl alcohol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1033.2 +PRECURSORMZ: 108.05694 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H8O +INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)CO +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +74.01513 403741 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03861 9700787 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.03391 2074195 +79.0417 22872312 +80.04494 1820032 +81.06986 331267 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" +83.04913 297664 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" +89.03859 1893936 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04645 1216224 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05425 2312596 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.04917 1023117 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +97.06483 2255963 "Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O" +105.03353 670001 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +107.04915 6650090 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05694 6671440 "Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False" +109.06034 534567 +111.08044 645194 + + +NAME: Estragole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1202.2 +PRECURSORMZ: 148.08815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O +INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(C=C1)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.04168 3352284 +89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 18015294 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05762 1599755 +102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05427 6749555 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 1355521 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 9782420 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.07327 970145 +107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 5539473 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06987 19592694 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" +118.07322 2317303 +119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True" +121.06479 12931898 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +122.06815 995290 +131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06482 5294918 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +134.06818 536167 +147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.08815 30406186 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" +149.09154 3059958 + +NAME: Benzyl benzoate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1776.6 +PRECURSORMZ: 212.08305 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O2 +INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04195 938126 +79.04164 2090052 +89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05756 922203 +95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03348 32539244 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 2441540 +107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +152.06194 609541 +165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.08878 1500957 +193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O" +194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.07578 1930031 +212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False" + +NAME: Benzyl cinnamate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2110.2 +PRECURSORMZ: 238.0988 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14O2 +INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04166 827043 +89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05758 839010 +95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +131.04913 9143830 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" +132.05247 997663 +147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True" +160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False" +165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08878 119307 +191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09318 11527729 +193.09659 1621159 +193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10431 950942 +203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" +219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +220.08832 759191 +221.09137 139322 +238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False" + +NAME: Benzyl salicylate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1882.4 +PRECURSORMZ: 228.07799 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O3 +INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.04166 501621 +89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.0575 3918150 +121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True" +210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False" +228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False" + +NAME: Camphor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1156.5 +PRECURSORMZ: 152.11949 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC1(C(=O)C2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03387 466982 +79.04166 5408103 +80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False" +81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 1458468 +83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05765 318273 +93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.07329 766166 +95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08886 2387253 +105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10899 1180636 +137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True" +152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False" +153.12285 328381 + +NAME: Eucalyptol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1037.8 +PRECURSORMZ: 154.13515 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H18O +INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC(O1)(CC2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +70.07324 365567 +71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O" +77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.04168 5654658 +80.04501 735426 +81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07326 383786 +83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07328 1776853 +95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" +96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" +97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +109.09676 621510 +110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False" +111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" +112.08381 354631 +121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" +126.09946 437970 +136.1247 1488295 +137.12805 154333 +139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" +140.11508 1226432 +154.13515 1779026 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" +155.13838 186376 + +NAME: Coumarin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1446.8 +PRECURSORMZ: 146.03621 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6O2 +INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False" +86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" +91.0498 770538 +92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False" +118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" +119.04467 2651082 +146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" +147.03954 1831139 + +NAME: Limonene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1032.9 +PRECURSORMZ: 136.1247 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16 +INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CCC(CC1)C(=C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03393 1764476 +79.0417 18816324 +80.04501 3673388 +81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04918 311014 +89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" +92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" +93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" +94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" +95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" +97.06487 2255899 +103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" +106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False" +107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" +108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False" +111.0805 678866 +115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10121 6260196 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" +122.10454 589702 +136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False" + +NAME: Isomethyl-alpha-ionone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1479.9 +PRECURSORMZ: 206.1664 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N +INCHI: +SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03384 729946 +79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" +81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05421 19043572 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 1536483 +93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True" +95.04913 1839285 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 8443182 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" +106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False" +107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" +108.08884 2350779 +109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True" +122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False" +123.08036 8940262 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" +131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False" +135.08035 59527064 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.08371 4431570 +145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.10378 11015068 +151.10713 1217273 +163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True" +191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False" + +NAME: delta-Iraldeine +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1500.3 +PRECURSORMZ: 205.15871 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N +INCHI: +SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 31 +77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True" +79.04169 106416 +91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True" +93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True" +95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True" +105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True" +107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True" +109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True" +115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True" +121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True" +128.0495 42038 +131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True" +135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True" +136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False" +137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True" +145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True" +149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True" +150.10384 53626 +161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True" +173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11955 472533 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" +177.12292 67456 +191.14296 4151788 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +192.14627 540478 + +NAME: Safrole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1296 +PRECURSORMZ: 162.06741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H10O2 +INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N +INCHI: +SMILES: C=CCC1=CC2=C(C=C1)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05759 409742 +95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 14206886 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 14034967 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 3057557 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False" +115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" +116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" +119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True" +122.06817 322976 +131.04918 20943296 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05696 11329593 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06035 1845920 +134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False" +135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" +136.04739 664289 +161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 28190808 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" +163.07077 3067274 + +NAME: Cashmeran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1493.7 +PRECURSORMZ: 206.16634 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +77.03856 1814540 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False" +79.05422 2463108 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" +80.05756 249871 +81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True" +91.05421 7705850 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.06203 1968605 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06989 2507284 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04913 199492 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False" +105.06986 3613553 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" +106.0732 378333 +107.08548 6483648 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.08884 651942 +109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07759 164341 +119.08548 3174180 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" +120.08889 528152 +121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True" +121.10109 6190964 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" +122.10445 722073 +123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08893 221793 +133.1011 2382331 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.1044 390642 +135.08037 4377674 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False" +143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +146.10443 204896 +147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True" +147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True" +148.12001 258105 +149.09595 2865356 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.09921 564037 +158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14" +159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11159 11112222 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" +164.11935 2366166 +165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +174.13567 474777 +175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False" +177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True" +178.13046 248007 +188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20" +191.14282 15899966 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" +192.14613 2258648 +206.16634 8855552 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" +207.16969 1397502 + +NAME: Celestolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1696.1 +PRECURSORMZ: 244.181 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N +INCHI: +SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +92.04346 2593039 +93.05132 721312 +105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" +117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" +128.06143 4033858 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.0771 715921 +131.08493 4207516 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.08827 369849 +139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07701 941978 +143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True" +152.06128 963460 +153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07686 546139 +155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 1000989 +157.10036 733773 +159.11603 558837 +165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True" +173.09522 14969032 +174.09854 1937450 +183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.09515 1292289 +186.09839 403025 +187.14717 1664976 +188.1185 500689 +201.12636 703110 +229.15759 32605792 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 5736290 +231.16425 465113 +244.181 14749756 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.1843 2726308 + +NAME: Phantolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1737.4 +PRECURSORMZ: 244.18102 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05708 461186 +117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07712 442873 +131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07703 2241288 +143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11" +145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +146.10382 537103 +152.06128 1044922 +153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.0769 746722 +155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 2443185 +157.10037 1574717 +159.11601 942428 +165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +170.10811 1173260 +171.11592 2856790 +172.11928 467540 +173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True" +183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True" +186.13939 1443984 +187.14716 7484051 +188.1505 1086975 +199.1107 577317 +213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True" +229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 7240607 +231.16425 575325 +244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.18433 1000284 + +NAME: Tonalide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1845.3 +PRECURSORMZ: 258.19778 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26O +INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N +INCHI: +SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +77.03857 420414 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.10118 395621 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True" +91.05425 4918840 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06206 1582310 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" +105.06989 482246 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05421 2090638 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06201 372945 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06985 496619 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +128.062 2960069 "Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06982 1888530 "Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07764 360786 +131.08551 1065711 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +141.06981 2796885 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07768 2355920 +143.0855 1704029 "Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" +144.09329 469187 "Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False" +145.1011 5173900 "Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10443 624470 +152.06195 925009 +153.06978 1559379 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07758 738617 +155.0854 1835349 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09325 1367710 +157.10107 2631013 "Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True" +158.10445 525997 +165.06979 611515 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +169.10107 781066 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10881 840750 +171.11667 1310172 "Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True" +173.13232 941903 "Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True" +183.08034 482416 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.12456 571992 +185.09599 1303186 "Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True" +187.1116 11073620 "Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True" +188.11493 1494678 +199.14801 1287120 "Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True" +200.15587 455126 +201.12726 4964368 "Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True" +202.13057 763652 +213.12732 411656 "Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True" +227.14296 466864 "Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True" +243.17429 34874372 "Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True" +244.17755 6246278 +245.18097 483762 +258.19778 5737726 "Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False" +259.20117 1113655 + +NAME: Traseolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1831 +PRECURSORMZ: 217.14879 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26O +INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +115.05371 2203380 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +128.06145 3045262 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06924 2520206 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" +131.08495 2125707 "Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.0536 296342 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.0692 3492021 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07704 275760 +145.10049 909814 "Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True" +159.11604 964889 "Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True" +171.11592 5078112 +172.11926 1077045 +173.13158 4524123 +174.13495 658014 +185.13153 2645276 +215.142 17007714 "Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True" +216.14529 2692957 +217.14879 184345 + +NAME: Galaxolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1830.6 +PRECURSORMZ: 258.19662 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26O +INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N +INCHI: +SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +76.03041 290565 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03823 396371 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +84.09302 248218 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10081 266053 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03819 493604 "Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +105.06942 312306 "Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.0537 2115083 "Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.05705 390843 +117.0693 349352 "Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +128.06143 2988800 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06924 2445327 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07269 396084 +131.08493 731799 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.05356 298525 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.06918 3364245 "Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True" +142.07701 2469096 +143.08482 2934842 "Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True" +144.08821 418408 +145.10046 878443 "Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +152.06126 1051185 +153.06906 1985514 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07687 1018495 +155.08472 2324340 +156.09256 1761996 +157.10034 3207379 +158.10374 562953 +159.116 931186 +165.06906 1250721 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +166.07684 448621 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" +167.08466 929497 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" +168.09241 757716 +169.10028 1900262 +170.10815 1219884 +171.11592 4946132 +172.11929 1033323 +173.13158 952902 +181.10024 319981 "Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13" +182.10808 259126 +183.11592 1778630 "Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True" +184.12373 852251 +185.1315 2521546 +186.1394 673912 +187.11075 1394223 +188.11862 632415 +197.13152 648804 "Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True" +198.13925 1067441 +199.11075 764738 "Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True" +201.12636 1092152 +213.16272 9485570 "Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" +214.16602 2064280 +225.16266 484718 "Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True" +227.14186 443196 +228.1862 630448 +243.17317 24290150 "Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True" +244.17647 4434435 +245.17976 412224 +257.18899 284730 "Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" +258.19662 4498180 "Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False" +259.19992 886333 + +NAME: Aldrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1940.1 +PRECURSORMZ: 332.89548 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8Cl6 +INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N +INCHI: +SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 166 +70.07742 177641 +71.08522 171676 +74.01479 85058 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02262 203477 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03825 454328 "Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True" +78.04609 82270 "Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" +79.05389 1332865 "Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +80.05723 90682 +81.9232 75395 +82.94463 100370 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97584 97805 +84.09302 240250 +84.98364 124825 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.00697 200685 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06445 134033 +85.1008 353565 +86.0147 160581 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02259 84084 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03818 106654 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +92.00302 82717 +93.0109 373415 +94.04094 92913 +95.97574 97011 +96.98356 212496 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.0147 240233 +99.02252 204843 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.11642 91227 +100.00705 117671 +101.01484 1145507 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" +102.004 80407 +102.04603 170496 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.01187 398164 +106.94453 205811 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97568 131130 +108.94158 262666 +108.98352 123286 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.99133 416902 +110.49297 86543 +110.9898 310917 +113.01474 202503 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" +114.97176 128477 +115.05373 168487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.90546 118881 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90254 150427 +119.97556 116175 +120.98336 184345 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +123.02232 112677 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +125.01475 158685 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" +126.04579 108477 +126.97172 127178 +127.97025 89063 +129.93668 81764 +130.9444 117497 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.93361 122411 +132.94145 165322 +134.97574 68735 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" +136.97267 75498 +140.90526 208667 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.9024 264294 +144.94141 152810 +146.99881 98781 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" +149.0226 137127 +150.04568 351892 +151.05341 188058 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.06128 328214 +156.9597 102041 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.95673 98532 +160.00662 120409 +164.90518 73688 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90225 152951 +168.9178 88418 +180.95978 84634 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" +182.97549 135860 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +184.00647 117981 +184.97255 118804 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" +186.02212 864875 +187.02991 258207 "Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl" +188.0191 286420 +189.02702 68073 +190.92067 741218 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +191.92392 78734 +192.91771 767828 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +193.96761 179595 +194.91473 297216 +195.96464 140189 +200.88158 125181 +202.87868 183411 +204.8756 93896 +205.92554 73194 +206.97519 127597 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" +208.92386 96879 +209.01076 148465 +213.88946 410739 +215.88652 550180 +216.93628 523654 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88364 333074 +217.93962 73703 +218.93335 450634 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" +219.98303 1206975 +220.93048 146093 +220.99112 770361 "Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2" +221.9801 960035 +222.98819 529350 +223.97717 240980 +224.88164 115385 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" +224.98498 90942 +225.88951 208048 +226.89729 545647 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +227.88648 272590 +228.89436 582051 +229.88361 169820 +229.94408 374911 +230.89143 274213 +231.9411 216771 +233.93843 66312 +234.84258 283794 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +236.83964 448307 +238.83667 298111 +240.834 94780 +242.95148 76664 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" +247.85039 409588 +248.85869 168967 +249.84744 681279 +250.85564 485652 +251.84439 472079 +252.8942 432262 +253.84154 144277 +254.89146 199070 +254.95183 1697762 "Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3" +255.96024 890171 +256.94888 1679928 +257.95718 855043 +258.94598 659103 +259.95432 263760 +260.85821 4068463 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +260.96179 94404 +261.8613 333687 +262.85522 6608206 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" +263.85828 618644 +264.85223 4209659 +264.91296 137618 "Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4" +265.85513 471082 +266.8493 1346223 +266.91003 184949 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" +267.85226 171243 +268.8464 291628 +268.90683 84589 +290.92831 1584173 "Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True" +291.93109 220839 +292.92538 2006302 +293.92828 256630 +294.9223 987112 +295.82669 675509 +295.92493 123355 +296.91931 213076 +297.82376 1309095 +298.82684 103267 +299.82083 1044695 +300.82407 74824 +301.81787 447496 +303.81479 102898 +326.90485 178886 "Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True" +327.89389 82640 +328.90173 264404 +329.89066 77595 +330.89865 182364 + +NAME: Endosulfan +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2024.5 +PRECURSORMZ: 403.03317 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6Cl6O3S +INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N +INCHI: +SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 156 +70.07768 26184 +71.08549 20542 +72.08884 4194 +72.98387 4399 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01507 13354 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02289 9178 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +78.99445 25328 "Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO" +79.05421 19851 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92557 7567 +80.06199 3147 +80.91573 5573 +81.0335 3089 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" +81.06987 10217 +81.92354 4810 +82.94495 4517 "Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97614 17336 +84.09335 30306 +84.98396 28313 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.0648 24874 +86.01504 12306 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10445 3098 +87.02287 3994 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03853 5074 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +93.94122 6032 +94.93138 8337 +95.04909 4736 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.98399 14255 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.06479 10442 +97.10117 9040 +98.01516 21028 +98.07259 23310 +98.10896 28660 +99.04409 27534 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11678 44396 +101.96442 43285 +102.96296 41084 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" +103.96147 9445 +106.94494 15312 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97611 16364 +108.05688 3578 +108.96059 9966 "Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2" +109.10111 3592 +110.10889 6199 +110.95764 28209 +111.11676 4227 +116.90591 20174 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" +117.9368 3297 +118.90298 36211 +119.94345 13244 +120.94188 8525 +120.96057 12350 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.02833 8146 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" +121.06467 20254 +122.94395 6347 "Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS" +122.9575 6644 +122.99941 8148 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.13237 3586 +128.06195 9935 +128.15581 4570 +129.01 3724 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +129.06976 4296 +129.93707 12954 +130.99141 8499 "Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2" +131.08543 8274 +132.9839 25857 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.99162 8523 +134.99947 9486 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" +135.08034 7112 +136.00737 17617 +138.00453 2819 +140.90581 26526 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +142.90298 32116 +151.02394 6760 "Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS" +152.06186 4226 +156.9605 11736 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" +158.95752 3667 +163.05402 5679 +164.90587 15544 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" +165.06969 10273 +166.90289 15678 +168.96036 8626 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" +169.06442 2750 +169.96822 94360 +170.97595 16993 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" +171.96532 62742 "Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S" +173.94957 7229 +174.96368 8681 "Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S" +179.92918 4739 +190.92145 17779 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" +192.93703 72804 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" +194.93414 54582 "Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S" +196.97501 13413 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" +200.88258 12945 "Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" +202.87956 20250 +203.92929 91395 +204.8765 7690 "Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O" +204.93721 77105 "Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3" +205.92642 95919 +206.93416 78660 "Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3" +207.03215 3252 +207.92339 41952 +208.03172 2662 +208.93127 22810 +213.89038 4764 +215.90591 3835 +226.89813 7911 "Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" +228.89549 7592 "Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3" +229.00113 4334 +234.84352 111863 "Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +235.852 4576 +236.84052 180890 +237.84834 12470 +238.8376 124358 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" +238.8981 180260 "Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4" +239.90665 47507 +240.83458 40326 +240.89517 265856 "Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3" +241.90362 56950 +242.83218 3872 +242.8922 155702 "Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True" +243.90076 26569 +244.90805 53944 "Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True" +245.89642 3576 +247.85112 5232 +249.86223 16979 +251.85994 8553 +260.85922 53653 "Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +262.85629 76588 "Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3" +264.85327 51059 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" +266.85037 11536 +269.81244 86633 +270.90582 17078 +271.80948 169342 +272.81317 5699 +272.90292 3662 +273.80649 143601 +274.80975 3715 +274.87488 106368 "Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" +275.8035 62474 +275.86432 9114 +276.87183 164203 "Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3" +277.80054 13272 +277.87521 14314 +278.8689 101744 "Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True" +279.87259 5643 +280.866 35280 "Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S" +284.02969 2774 +304.88538 71204 "Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True" +306.88226 106729 +307.88522 6426 +308.87933 68975 "Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True" +310.8764 23617 +339.85382 22275 +341.85101 45438 +343.84787 41651 +345.84497 13400 + +NAME: Heptachlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1871.1 +PRECURSORMZ: 373.8128 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H5Cl7 +INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 135 +70.07739 263476 +71.0852 193256 +72.98362 72080 "Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True" +81.92321 71778 +82.94462 81505 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97578 111020 +84.09301 284248 +84.94167 147823 +85.00693 217062 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06442 137723 +85.10078 692039 +86.01469 109288 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +94.9679 79974 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97573 96559 +96.98355 421688 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.98206 403895 +98.0147 170956 +98.10859 95835 +98.99918 516011 "Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True" +99.11639 106698 +100.00696 3857399 +101.01036 290316 +102.00404 1243074 +103.00742 134790 +103.05375 138697 +106.94449 82882 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97556 144783 +108.98348 157926 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +113.96394 191212 +114.96245 406553 +115.97033 231577 +116.90541 219326 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90249 342301 +119.94297 215718 +120.89951 179778 +120.94141 118814 +122.01454 101573 +123.02228 166384 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +124.03011 106500 +125.038 82117 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +129.93658 149810 +130.9444 69415 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.95219 504321 +131.97552 67955 +132.9507 593791 +132.98335 87135 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.45229 68627 +133.94926 392270 +134.97563 664421 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" +135.9649 172069 +136.97267 372132 +140.90529 289623 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90234 300183 +144.89934 114427 +157.99094 73718 +158.9988 150127 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" +160.00658 528204 +161.00993 87460 +162.00366 158231 +164.90501 151355 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90212 185756 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.93639 237290 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" +169.96744 65713 +170.93341 143150 +182.97536 125311 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +184.97235 75388 +192.9176 96634 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +193.96744 607111 +194.97533 186017 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" +195.96448 417843 +196.97238 85367 +197.96141 70852 +200.88174 101981 "Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" +202.87875 154799 +203.92844 120526 +204.87567 97407 +205.92551 119332 +216.93623 230694 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +218.93327 230036 +222.98146 84457 +227.92845 121342 +228.93628 101263 +229.94403 950855 +230.93352 175994 +231.94107 859297 +232.94418 122255 +233.93808 266484 +234.84256 1778175 "Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +235.85074 600006 +236.83958 2976981 +237.8477 1044661 +238.83659 1961412 +239.8447 690212 +240.8336 700361 +240.89403 87822 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" +241.84187 238663 +242.83076 115939 +250.89732 99707 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +252.89415 129094 +254.89151 67022 +263.90497 933872 +264.91269 246171 +265.90201 1205287 +266.90973 267821 +267.89905 615887 +268.90793 141431 +269.81137 3275228 +269.89624 124295 +270.81467 171862 +271.80835 6382147 +272.81162 335156 +273.80539 5028100 +274.8085 257477 +275.80234 2098279 +276.80557 108965 +277.79944 503315 +298.87351 251577 +299.88162 134566 +300.87057 400256 +301.87897 175869 +302.86762 277915 +303.87573 119276 +304.86462 76296 +334.84998 595616 +335.85358 66965 +336.84702 1145708 +337.85034 114240 +338.84393 892205 +339.84705 98616 +340.84097 397252 +342.83758 90355 +369.81882 89592 "Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False" +371.8157 207108 +373.8128 185914 +375.80978 111903 + +NAME: cis-Heptachlor epoxide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2026.1 +PRECURSORMZ: 389.80774 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H5Cl7O +INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N +INCHI: +SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 193 +70.07742 279853 +71.08523 177786 +72.98366 91164 "Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" +74.01477 63609 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +74.99928 66745 "Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" +81.03317 2056382 "Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" +81.9232 60463 +82.0365 142280 +82.94463 218478 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97582 111557 +84.09302 319740 +84.9417 323459 +85.00694 178886 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.1008 619563 +86.01472 156325 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.99924 590087 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99629 214714 +89.03818 221054 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +94.96796 82649 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97575 124585 +96.98356 237685 "Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True" +98.01468 137643 +98.98055 128989 +99.11639 83121 +106.94454 234406 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97562 146974 +108.46789 101152 +108.94151 347675 +108.98347 197476 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.46639 117550 +110.0146 96458 +110.95725 101179 +111.02242 153230 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" +114.994 602328 "Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True" +116.90544 238676 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +116.991 191103 +118.90252 279382 +119.9755 154752 +120.89951 92731 "Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O" +120.98341 245802 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.9726 73381 +122.9757 529330 "Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2" +124.97279 290566 +126.44679 75065 +129.93657 143750 +130.94437 136183 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.93372 129834 +132.94136 210304 +140.90532 367870 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90237 417064 +144.8994 206725 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" +144.9413 82149 +146.99889 314763 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" +148.00662 75598 +148.99585 121815 +149.02258 115737 +150.97046 293979 "Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O" +152.96742 178149 +154.94403 85082 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" +156.95982 167329 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.95694 96594 +164.90511 158565 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90218 259666 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.91783 161890 +169.96773 97224 +180.95962 234476 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" +181.96747 252647 +182.91571 336264 "Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O" +182.97533 614913 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +183.96463 171182 +184.91274 415098 +184.97237 229749 +186.90973 106617 +190.92062 411414 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +192.91776 418680 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +193.92117 61139 +194.91476 144873 "Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O" +200.88164 141747 +202.87884 200874 +203.92853 278670 +204.87598 175628 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" +204.9364 78856 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" +205.92555 251357 +206.93349 83247 +207.92271 79521 +213.88948 164928 +214.92056 83591 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" +215.88655 324863 +216.93631 1078112 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.92563 317325 +218.93332 962800 +219.92313 222403 +220.93047 296279 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" +221.9202 103165 +224.88164 74894 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" +225.88953 96617 +226.89734 256181 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +227.88657 137554 +228.89438 215973 +229.88385 71980 +230.89163 89757 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" +232.93109 88551 "Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O" +234.84262 1090444 "Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +234.92798 71101 +235.85149 105721 +236.83963 1781298 +237.8894 297193 +238.83666 1156654 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" +238.89738 146045 +239.88648 267444 +240.83366 377044 +240.89432 199705 +241.88348 113660 +242.83086 63311 +242.89127 104712 +244.93091 96156 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" +245.93896 120709 +246.92801 78410 +247.85037 106597 +247.9361 85464 +248.85831 101916 +249.84741 182838 +250.89717 1053153 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +251.84445 135972 +251.90584 403706 +252.89421 1374350 +253.84157 58378 +253.90283 369965 +254.89142 823106 +255.90002 170015 +256.88879 320936 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" +258.88605 95159 +260.85821 1332792 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +261.86151 85834 +262.85522 2173622 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" +263.85837 151115 +264.8523 1388188 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" +265.85553 100973 +266.8493 483580 +268.84647 107291 +269.81137 338715 +271.80844 633755 +272.85821 124209 "Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True" +273.80551 531677 +274.85522 155065 "Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6" +275.80249 232986 +275.86322 109212 +276.85226 99186 "Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O" +277.86066 61327 +278.89191 149734 "Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O" +279.89987 636380 +280.88922 252086 "Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O" +281.89688 840756 +282.88629 188431 +283.89386 386298 +284.81589 132037 +284.90164 68343 +285.89059 82121 +286.85483 90185 +286.87372 443779 "Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5" +288.87079 603399 +290.86786 381721 +292.86499 116737 +297.86603 68570 +299.86264 96378 +301.85968 60487 +314.86844 746391 "Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True" +315.8714 72431 +316.86536 1222992 +317.86826 115399 +318.8624 835895 +319.86551 80122 +320.8595 280259 +324.84653 93455 +326.84412 67194 +332.83432 153950 +334.83145 289832 +336.82858 238542 +338.82483 99116 "Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O" +350.84488 3011829 "Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True" +351.84827 325409 +352.84183 5820915 +353.84524 627164 +354.83884 4702966 +355.84219 509230 +356.83588 1971814 +357.83929 204856 +358.83282 468435 +360.82968 59998 +385.81372 71043 "Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True" +387.81076 167463 +389.80774 156840 +391.80478 83408 + +NAME: Endosulfan sulphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2328.8 +PRECURSORMZ: 422.80997 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6Cl6O4S +INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N +INCHI: +SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 167 +70.07741 139787 +71.08521 87795 +74.01477 12223 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03825 16525 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.92527 21656 +81.92323 24025 +82.94465 30847 "Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97582 32485 +84.09303 100793 +84.98361 68509 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.06445 44239 +85.1008 218862 +86.01473 31243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10412 13875 +87.02259 20013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.93099 14596 +95.93879 24662 +95.97562 14400 +96.98357 21711 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.0358 24324 +98.10859 41065 +99.02251 39661 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.11639 77203 +101.96404 127826 +102.96255 118641 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" +103.96106 34890 +106.94453 44667 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97556 28972 +108.94154 51618 +116.90546 46964 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90251 76581 +119.943 61690 +120.94155 73724 +121.02781 62339 "Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2" +121.06421 26472 +122.99889 33593 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" +129.93654 23102 +130.9444 19793 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.93356 12321 +132.98337 59712 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.99116 10488 +134.07191 11834 +134.99901 17710 "Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl" +136.00674 37247 +140.90526 63104 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90234 79187 +144.89932 25378 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" +145.96773 13390 +147.11609 10237 +149.02258 12490 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" +152.06126 11841 +156.95987 43876 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.95686 31788 +164.90482 30299 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.9021 48484 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.91782 36361 +169.96759 170800 +170.95676 43352 "Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3" +171.96462 114685 "Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S" +172.97256 17329 "Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S" +173.94904 18918 +179.92865 10734 +181.92566 10689 +190.92076 89137 "Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S" +191.00011 10275 +191.9287 15837 +192.91774 138366 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +192.97934 50283 "Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2" +193.92531 14762 +194.93318 77683 "Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S" +200.88155 58949 +202.87871 80651 +203.92848 182471 +204.87588 41718 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" +204.93639 119101 "Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S" +205.92555 191792 +206.93347 120074 +207.03137 28672 +207.92267 71503 +208.93037 38741 "Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O" +213.88942 22045 +215.8862 29863 +216.93593 34935 "Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S" +217.88354 9880 +218.93289 35917 +220.93057 13207 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" +224.88171 12392 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" +225.8894 17396 +226.89723 453938 "Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" +227.90042 58631 +228.89432 556679 +229.89764 52312 +230.89131 284496 +231.89491 18317 +232.8884 59967 +234.84259 395308 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +235.8508 97523 +236.83963 661820 "Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S" +237.84795 168417 +238.83667 420563 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" +238.8972 223271 "Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S" +239.84492 195085 +239.90524 92587 +240.83376 145033 +240.89423 294533 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" +241.84163 37703 +241.90237 145113 +242.83072 23335 +242.89143 156716 +243.89993 52775 +244.88849 36218 +247.85043 12873 +249.84752 16525 +250.89728 96513 "Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S" +251.90546 67430 +252.89426 130194 +253.90242 72598 +254.89151 66944 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" +255.89941 32045 +256.90778 101367 "Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O" +258.90485 101618 "Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S" +260.85828 157998 "Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +262.85522 190102 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" +263.86325 12749 +264.85232 116277 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" +266.84949 43460 +269.81134 502628 +270.81482 27554 +270.90463 14000 "Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4" +271.80841 980783 +272.81171 56106 +273.80545 782545 +273.8656 32540 +274.80905 42694 +274.87381 158136 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" +275.80243 331642 +275.86316 70271 +276.80551 12792 +276.87085 255121 "Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S" +277.79938 78220 +277.85971 57912 +278.86783 167746 +279.87131 16551 +280.86487 54385 "Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S" +281.04977 25771 +286.87372 122786 "Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True" +288.87082 203556 "Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6" +289.87405 11856 +290.86786 125539 +292.86511 43365 "Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S" +308.83469 20591 "Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True" +310.83197 36562 "Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3" +312.82864 29301 +354.8298 31804 +356.82696 48809 "Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S" +358.82431 39222 +384.84064 167429 "Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True" +385.8447 14415 +386.83771 270680 "Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4" +387.84058 26843 +388.83456 184373 +389.83795 15376 +390.83173 60628 +419.80957 59112 "Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False" +421.80637 113096 +423.80322 87925 +425.80032 34503 + +NAME: Endrin ketone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2430.1 +PRECURSORMZ: 381.86227 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8Cl6O +INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N +INCHI: +SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 234 +70.07741 143563 +71.08521 96487 +72.98366 71606 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01479 39699 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02262 82203 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03824 158965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04608 22292 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.0539 192355 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92523 23414 +80.06168 19959 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +81.06955 18686 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" +81.92323 31492 +82.9446 68004 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.04878 32309 "Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False" +83.08518 27467 +83.97579 31263 +84.09302 131523 +84.94167 111036 +84.9836 63454 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.1008 332139 +86.01472 82131 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.50701 189172 +87.02257 114608 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +87.50552 68289 +88.03037 21427 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03818 61838 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.48755 32355 +92.04915 67373 +95.93883 18757 +96.98357 66559 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01476 42847 +98.10859 84829 +98.99919 213661 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11641 91770 +100.05146 54383 +101.01485 279694 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" +102.04603 66891 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.01187 72208 +103.05377 91463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +103.48738 72390 +104.02522 44510 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +104.0616 45136 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +104.48598 79231 +105.03307 33199 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +105.06944 28936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +105.49382 20420 +106.0409 16265 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +106.9445 64891 "Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" +107.04868 48328 "Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.97562 22714 +108.05653 62331 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" +108.94157 117587 +110.95716 23408 +110.99912 72024 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +111.04357 68816 +112.0469 20920 +113.01477 256742 "Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl" +114.01816 45571 +115.05371 110289 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +118.04079 18856 "Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O" +118.94444 27113 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" +120.98338 26993 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.02779 25744 +122.47409 21207 +122.97802 21137 "Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2" +122.99912 72682 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01464 42204 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" +126.04584 44302 +128.06146 19523 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" +129.05402 16851 +130.99091 21663 +132.96001 97552 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" +133.9678 17746 +134.97566 153791 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" +136.00678 83817 +136.97269 151749 +137.03795 92699 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" +138.00392 19427 +138.04572 97340 +139.00504 60671 +139.05356 442800 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05698 87651 +141.00194 19997 +141.0692 24927 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.94431 28431 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" +144.91803 17936 +144.98323 24666 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +145.96773 59534 +146.9756 298899 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" +147.96489 93473 +148.00662 38426 +148.9726 275474 +149.0226 315630 +150.02612 20134 +151.0114 65798 +151.02333 66746 +155.08487 18343 +156.95987 36727 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.97545 104421 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" +160.00665 34963 +160.9726 56382 +162.02211 74682 +164.01936 15828 +166.92082 71399 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" +168.91791 82481 +169.96742 79795 +170.91492 33794 "Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O" +170.97545 51006 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" +171.95097 62465 +172.96585 66495 "Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3" +173.01434 330162 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" +174.02223 79629 +175.01141 135644 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" +175.03003 321016 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" +176.03337 40253 +177.02695 68344 +179.92856 116060 +180.93643 123336 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" +181.92557 144962 +182.97539 306637 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +183.92278 71251 +183.96478 30358 +184.97243 168229 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" +186.96954 18983 +189.05368 17819 +192.93634 152546 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" +193.94417 47215 +194.93347 144418 +195.98305 162125 +196.9305 89444 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" +196.99088 40597 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" +197.98024 83921 +198.98819 23787 +200.88165 30140 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" +202.87869 43298 +203.92853 37175 +204.87569 17038 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" +205.94405 108981 +206.91554 55703 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" +206.9753 174654 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" +207.03139 45704 +207.94118 129924 +208.0305 48544 +208.93129 203657 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" +208.99092 601713 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" +209.9803 62610 +209.99904 171381 +210.92833 98741 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" +210.98798 311232 +211.99586 69784 +212.92531 26170 +212.98514 45143 +213.88946 153895 +214.89742 56175 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" +215.88652 184444 +216.93626 229026 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88362 83809 +218.93327 241613 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" +219.93662 19018 +220.93036 54831 +220.94887 111372 "Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4" +226.89712 58816 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +228.89429 66042 +229.94388 54641 +230.8914 33978 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" +231.94128 51902 +232.94873 17083 +235.97815 34294 +236.98593 28136 +237.97498 25222 +238.98288 19537 +240.89407 29910 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" +241.88414 34496 +242.95184 657300 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" +243.88148 29690 +243.96072 179676 +244.9489 835680 "Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4" +245.95761 194053 +246.94592 386420 "Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O" +247.85043 409682 +247.95471 61746 +248.85931 43663 "Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5" +248.96187 81359 "Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O" +249.84741 670461 +250.8564 125813 +251.84448 434528 +252.89418 144456 "Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5" +253.84146 130265 +254.9099 79256 "Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5" +255.83847 19195 +256.90665 16358 +260.85831 58504 "Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5" +262.85535 88557 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" +264.85236 54081 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" +270.94687 75910 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" +272.94385 103146 +274.95941 40414 +275.84543 17719 +276.871 24253 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" +276.91306 17744 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" +277.8421 29698 +277.92056 76491 +278.90997 30440 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" +278.92838 606903 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" +279.91779 145190 +280.92545 848748 +281.04987 19063 +281.92783 118178 +282.92246 460402 +283.92471 40517 +284.91934 119307 +306.9231 88923 "Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" +308.92023 157773 +310.91751 111738 +312.9324 67655 +314.90482 1019649 "Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True" +315.90808 122645 +316.90173 1582749 +317.90497 153447 +318.89877 1003052 +319.9021 112189 +320.89584 332499 +321.89929 37522 +322.89297 49473 +342.89948 161219 +343.90326 21600 +344.89645 260246 +345.89996 39810 +346.89365 172344 +347.89743 18869 +348.89062 51758 +349.87305 23590 +351.8707 45923 +353.86798 27688 + +NAME: trans-Chlordane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2079 +PRECURSORMZ: 409.78943 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H6Cl8 +INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N +INCHI: +SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 140 +70.0774 349496 +71.08521 247398 +72.98364 125087 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" +74.99931 180742 "Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" +82.94463 223835 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97579 115395 +84.09302 351272 +84.94169 332199 +84.98362 173653 "Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" +85.1008 878833 +86.01472 135233 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02254 166569 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.06166 396613 +95.97566 109394 +96.98356 264655 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.98208 119269 +98.01469 302475 +98.99919 486185 "Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" +100.00699 366115 +101.0148 208578 "Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" +102.00404 201660 +102.96251 106579 +106.94452 176669 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97562 144439 +108.9602 405372 "Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95716 149386 +114.96247 196680 +115.97038 106585 +116.90545 502556 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.9025 615306 +119.94297 253054 +120.94144 357718 +123.02226 139710 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +129.93657 112485 +131.95222 279092 +132.95071 417889 +133.94917 125048 +134.97568 293320 "Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" +136.97273 221778 +140.90529 324005 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90234 420468 +144.89931 209468 +156.95978 107777 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.95688 120578 +160.00659 309270 +162.00377 103321 +164.90509 152080 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90213 257199 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.9178 186558 +169.96753 199994 +171.96463 109101 +182.97537 205091 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +184.97234 118094 +190.92058 325203 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +192.91772 382134 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +193.96736 295857 +194.9148 279659 +194.97527 159215 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" +195.98312 472814 +197.98004 186747 +200.88162 213762 +202.87866 306826 +203.92847 361223 +204.8756 278869 +204.93649 135591 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" +205.92555 323618 +207.92259 109040 +215.88654 143230 +216.93625 265461 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88336 137360 +218.93321 301399 +220.93054 116642 +226.89722 273358 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +227.88638 188959 +228.89433 319757 +229.92587 141712 +229.94398 754146 +230.89148 228888 +230.93324 127704 +231.94107 604616 +232.94423 98158 +233.93808 185848 +234.84259 1647535 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +235.85103 282668 +236.8396 2692353 +237.84805 532176 +238.83666 1863714 +238.89763 116997 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" +239.84508 464036 +239.88628 189361 +240.83368 594993 +240.89446 163996 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" +241.88365 203692 +250.89731 152799 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +252.89418 249193 +254.90993 169571 +260.85818 869427 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +262.85519 1425186 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" +263.90497 1589231 +264.85226 1203362 +264.91254 305031 +265.90198 1992619 +266.84943 304329 +266.91077 405038 +267.89905 932955 +268.90649 187772 +269.81134 1112481 +269.89609 203044 +271.80841 2202841 +272.81158 132172 +273.80548 1786018 +274.80847 176325 +275.8024 736620 +276.87067 127779 "Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6" +277.79941 181447 +298.87354 712869 "Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5" +299.88065 110618 +300.87057 1181892 +301.87936 185454 +302.86758 832710 +303.87518 109055 +304.86459 316491 +334.84998 474438 +336.84702 966695 +338.84406 853166 +340.8411 396941 +342.83771 115026 +370.82657 4340910 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" +371.82983 456282 +372.82352 9745980 +373.8269 1067702 +374.82056 9376621 +375.82398 1018617 +376.81754 4983295 +377.82089 510876 +378.81461 1574483 +379.81799 160619 +380.81162 291972 +407.7926 141779 +409.78943 162855 + +NAME: cis-Chlordane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2112.9 +PRECURSORMZ: 409.78925 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H6Cl8 +INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N +INCHI: +SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 158 +70.07741 188076 +71.08521 164267 +72.98364 123121 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" +74.01476 94408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +74.99932 215490 "Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" +77.03824 124151 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.94462 223335 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97578 121520 +84.09301 254588 +84.94165 316920 +84.98361 169013 "Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" +85.10079 371223 +86.01469 123597 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02255 169186 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.06165 256365 +95.97573 103805 +96.98357 324265 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01468 322705 +98.99918 487658 "Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" +100.00698 511762 +100.99625 105110 +101.01485 250702 "Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" +102.004 267907 +102.96256 132992 +103.05376 123712 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +106.9445 156835 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.97562 141365 +108.96016 482922 "Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95717 227198 +113.96397 96482 +114.97185 213995 +115.97032 147128 +116.90546 438430 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90252 568369 +119.94296 257783 +120.89954 337171 +120.98344 200586 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +122.99898 164555 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" +125.03791 102503 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +126.04578 90784 +129.93654 118063 +130.9444 90226 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.95224 331678 +132.95073 461581 +132.98332 118254 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.94937 162268 +134.97566 395564 "Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" +136.00688 105823 +136.97266 285780 +140.90529 306114 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90231 404038 +144.89934 177763 +156.95975 125103 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.9568 109666 +160.00661 342444 +162.00371 102802 +164.90518 152913 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90218 265857 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +168.93637 253303 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" +169.96754 182989 +170.9335 133909 +171.96454 111411 +182.97524 191692 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +184.97243 114164 +190.92062 306060 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +192.91772 346393 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +193.96742 345403 +194.91481 246727 +194.97522 137098 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" +195.98309 453389 +197.98016 186687 +200.88165 158971 +202.87869 286512 +203.9285 330379 +204.87587 247707 +204.93662 131860 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" +205.92552 330246 +207.92268 112729 +213.8896 87796 +215.88649 131010 +216.93625 311608 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88342 135852 +218.93327 335937 +220.93039 114453 +225.88927 88671 +226.89717 340856 +227.88652 195951 +228.89435 416828 +229.92598 139017 +229.94398 758801 +230.89143 283756 +230.93333 132558 +231.94101 635851 +233.93814 203959 +234.84258 1459338 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +235.85138 162479 +236.83962 2528259 +237.84831 360735 +238.83666 1761046 +238.89726 174789 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" +239.84526 376572 +239.88632 178049 +240.83368 708240 +240.8941 179105 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" +241.8835 178462 +242.83087 174734 +250.89714 205507 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +252.8943 249798 +254.90999 166028 +260.85818 931228 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +262.85522 1583974 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" +263.90494 1702255 +264.85223 986196 +264.91263 293900 +265.90198 2124368 +266.84927 286645 +266.9097 356102 +267.89902 1012990 +268.90793 150503 +269.81137 1045692 +269.89597 224764 +271.80838 2030712 +272.81116 110013 +273.80545 1631470 +274.80859 166895 +274.87381 100593 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" +275.80237 715686 +276.871 132602 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" +277.79947 164102 +284.81592 98771 +298.87351 931421 "Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5" +299.88107 133731 +300.87057 1541904 +301.87787 263187 +302.86764 1031353 +303.87512 149238 +304.86462 360160 +334.85001 697995 +336.84705 1377728 +337.85007 129525 +338.84396 1144466 +339.84714 91712 +340.84106 490954 +342.83829 143079 +370.82657 3843396 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" +371.8298 385107 +372.82352 8577957 +373.8269 843867 +374.82053 8305628 +375.82385 795396 +376.81754 4364256 +377.82092 463355 +378.81454 1386805 +379.81805 150836 +380.81183 260868 +407.79233 201484 +409.78925 270967 +411.78635 168106 + +NAME: Endrin aldehyde +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2275.8 +PRECURSORMZ: 373.01865 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8Cl6O +INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N +INCHI: +SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 279 +70.07766 69710 +71.08547 63852 +72.98389 64507 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01504 30925 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02291 55395 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03853 117129 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 22102 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.0542 89419 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92557 19428 +81.06986 33408 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" +81.92356 16261 +82.94489 55727 "Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97608 44335 +84.09335 129554 +84.98392 130635 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.06476 89014 "Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True" +85.10112 235066 +86.01504 96716 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10446 19075 +86.50732 83929 +87.02289 90530 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +87.50579 22131 +89.03851 39308 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 19274 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +92.04943 17909 +94.04129 42559 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.0491 35318 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08548 32048 +95.97615 44289 +96.98392 84748 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01507 44622 +98.99958 187511 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11678 19698 +100.00734 29399 +101.01521 285292 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" +102.04639 46308 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.01218 80585 +103.05416 88763 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +103.48776 102827 +104.02561 25586 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +104.06198 23664 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +104.48634 71061 +105.06983 18200 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94491 88680 "Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False" +107.97598 52399 +108.94195 135309 +108.98389 83373 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +110.01502 50462 +110.99954 53692 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +111.02274 78742 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +113.0385 86447 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.99439 86250 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +115.05415 118477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.90588 33428 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" +116.98684 27958 +118.90299 50747 +119.97595 14458 +120.90014 14599 +120.96053 148646 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.06468 43210 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +121.47601 20805 +122.47456 20747 +122.95754 142207 +122.99947 75477 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +124.99647 20737 +125.01524 54398 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.04631 39666 +129.01004 76723 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +130.94487 56971 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.04907 31214 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +131.08542 43619 +132.96053 175022 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +132.98381 28335 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.96832 29838 +134.95755 137974 +136.00732 42407 +136.97321 37370 +137.01514 49079 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +137.03848 179104 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +138.04626 129333 +139.05408 329230 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.05745 42737 +140.9059 43458 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +142.94478 80963 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +144.94189 44305 +145.96831 71247 +146.99939 194728 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.9653 76567 +148.9554 282938 "Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O" +149.02313 378734 +150.95245 131017 +151.0239 29297 +152.94939 21278 +155.08519 19066 +156.9605 54615 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" +158.97606 155730 "Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2" +160.00719 41004 +160.97316 91429 +162.02292 71290 +162.97041 21042 +166.92142 56641 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" +167.07265 15952 +167.929 15603 +168.08052 15791 +168.93727 115304 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" +169.96822 65755 +170.93425 104938 +170.99928 56213 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +171.95151 91045 +172.00688 87885 +172.96629 55642 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" +173.015 597376 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" +174.02286 108547 +175.01204 256667 +177.06953 17051 +177.91338 17976 +179.9292 95574 +180.0805 31454 +180.96043 121150 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.96816 167455 +182.93408 96297 +182.97598 272567 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" +183.9651 83829 +184.93195 250541 "Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O" +184.97301 120749 +186.92908 130568 +188.92613 34939 +189.05437 15483 +190.92137 30395 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" +192.93704 142511 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" +193.94473 114838 +194.09636 25501 +194.93414 120898 +195.98386 234454 +196.93117 71745 "Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O" +196.99182 35045 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +197.98088 100027 +198.9752 19199 "Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O" +199.97838 16540 +200.88222 26297 "Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4" +202.01762 37486 +202.03542 16639 +202.898 140663 "Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4" +203.92937 92787 +204.89516 189353 +205.92628 97640 +206.89232 108926 "Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O" +206.97609 435046 "Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2" +207.92337 29913 +207.98392 138324 +208.9316 23337 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" +208.97319 218327 "Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3" +208.99174 670375 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" +209.98106 153862 +210.1275 255690 +210.96982 37193 +210.98877 323757 +211.13086 47197 +211.99184 48362 +212.98561 43623 +213.89035 115435 +214.89815 162379 "Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4" +215.88736 172210 +216.89522 184836 +216.93707 474981 "Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3" +217.88449 130188 +217.94017 61288 +218.93411 386336 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" +219.98372 62304 +220.93141 165654 "Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True" +221.98091 21368 +222.9292 70423 "Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O" +225.04266 29687 +226.89813 95898 "Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4" +228.8951 123223 "Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5" +229.94501 96456 +230.8921 77588 "Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O" +231.942 95403 +233.939 33374 +234.84355 16907 "Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True" +234.94756 33735 "Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O" +236.01064 17377 +236.84055 36333 +236.98682 65605 "Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O" +237.89015 22523 +238.83766 15051 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" +238.89819 19554 +239.88742 57005 +240.93698 91511 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +241.9033 82652 +242.9342 116973 "Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4" +242.95277 1053318 "Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3" +243.94267 43290 +243.96166 271982 +244.88983 65056 "Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O" +244.94983 943396 "Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4" +245.95869 246944 +246.88713 18150 +246.94687 314425 "Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False" +246.96527 30216 +247.85133 896008 +247.95462 49544 +248.86015 103692 "Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5" +248.94389 39204 +249.84836 1445287 +250.85713 313049 +251.8454 979057 +252.89519 308096 "Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5" +253.8425 331838 +253.94466 107990 +254.89218 154293 "Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O" +254.91095 61563 "Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5" +255.83946 48480 +255.90091 237915 +256.88937 29643 +256.94946 39760 "Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4" +257.89789 225004 +259.89496 83915 +260.85916 59776 "Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5" +261.89209 15854 +262.85632 90483 "Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6" +263.90598 33824 +264.85306 59563 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" +264.91385 23129 +265.90314 34286 +266.91074 33347 +267.90006 14581 +268.90814 17456 "Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O" +270.94775 81117 "Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O" +271.95517 28767 +272.94479 83683 "Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O" +273.95328 27517 +274.94168 28411 +276.91376 252920 "Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4" +277.92239 48285 +278.92941 935692 "Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4" +279.93222 128767 +280.92645 933456 +281.21356 22409 +281.92923 124634 +282.92358 403292 "Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O" +283.9733 26824 +284.92062 79420 +286.87482 37221 "Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True" +288.91382 138897 "Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4" +289.92212 53679 +290.86862 34260 "Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O" +290.91083 151464 +291.91879 59835 +292.90793 57352 "Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False" +293.91565 27152 +304.86645 18245 "Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O" +306.92426 104934 "Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" +308.9213 143263 +309.92465 15766 +310.91852 73613 +312.89038 47643 "Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True" +314.90591 261816 "Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True" +315.90927 32589 +316.90286 345290 +317.90613 39270 +318.89993 210340 "Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True" +319.90341 19524 +320.89712 65068 +322.83258 26554 +324.82932 19946 "Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O" +324.89056 32276 "Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5" +326.88721 51953 "Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6" +328.88467 39044 "Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True" +330.88171 19628 "Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O" +342.9007 668237 "Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True" +343.90418 89954 +344.8978 1083137 +345.90112 141636 +346.89484 688884 +347.89832 88802 +348.89182 231349 +349.8952 30482 +350.88846 40168 + +NAME: Endrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2205.3 +PRECURSORMZ: 350.88831 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8Cl6O +INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N +INCHI: +SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 247 +71.0852 44156 +72.98364 68704 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01476 60374 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02262 84647 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03823 325373 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05389 431896 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92526 37130 +80.05724 47095 +81.03316 1105068 "Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" +81.92322 51159 +82.04096 207078 +82.9446 104024 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" +83.97581 64244 +84.09302 78416 +84.98363 130343 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.00694 182539 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06446 120464 "Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True" +86.01469 140261 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.507 97168 +87.02255 123074 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +87.50559 33625 +89.03818 63949 "Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True" +95.04875 83048 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.97568 56647 +96.98357 136937 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01467 118728 +98.10858 95302 +98.99918 246253 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +101.01483 247301 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" +102.04595 40427 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05376 68219 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +103.48741 52474 +104.48593 43963 +105.03303 41909 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +105.06945 47082 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.9445 146522 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.04867 47600 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.97565 82870 +108.05648 34048 "Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False" +108.94151 175278 +108.98354 78731 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +110.01466 30656 +110.99911 94232 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +113.01472 376508 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" +114.0459 37613 +115.01176 125021 +115.05371 127518 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.9054 80957 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90247 94046 +119.97558 51768 +120.98335 106103 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.06416 72736 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +122.99899 97101 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" +125.01472 56652 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" +126.0458 56938 +129.00946 59148 "Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO" +129.06932 77817 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" +129.93657 37795 +130.94437 83961 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.08482 33866 +131.93359 45010 +132.01999 43179 +132.96002 184741 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" +132.98329 56278 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +134.97565 204368 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" +136.00678 78536 +136.97266 80449 +137.03793 216722 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" +138.04575 115672 +139.00508 77676 +139.05357 442467 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.0613 62527 +140.90533 96608 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +141.00217 31165 +142.90236 132100 +144.94142 62475 +145.9677 73321 +146.97556 489055 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" +146.9988 107130 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" +147.96486 120061 +148.9726 346586 +149.02257 522794 +150.02594 29881 +150.95183 113865 +151.01164 73234 +156.95976 75272 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" +158.97546 153033 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" +160.00671 65783 +160.9725 86812 +162.02225 114471 +162.97028 51586 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" +164.90523 28957 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.92078 159265 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" +168.91783 153779 +169.96759 134455 +170.93372 92311 +170.99872 49555 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" +171.96462 118590 +172.96584 51936 +173.01436 545985 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" +174.02234 93220 +174.97026 110701 "Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O" +175.01137 380280 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" +176.96745 101927 "Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O" +177.02713 33218 +179.92857 96946 +180.93637 251725 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" +181.92564 158623 +182.97534 471387 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" +183.96426 75621 +184.97237 241174 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" +190.92065 311253 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" +192.91774 562180 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" +192.9363 263332 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" +193.96751 98768 +194.93336 359537 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" +195.94139 66022 +195.98315 239435 +196.93053 110977 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" +196.9911 33700 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" +197.98015 105494 +200.88165 95577 +202.01695 41671 +202.87872 137898 +203.92841 160184 +204.87592 152713 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" +204.93649 94281 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" +205.92558 187951 +206.91551 32197 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" +206.93344 159958 +206.97527 454937 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" +207.03131 76030 +207.92264 74267 +207.98317 222970 +208.93094 140357 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" +208.9723 322319 "Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3" +208.99092 904294 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" +209.98024 210769 +210.92821 93068 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" +210.98796 413686 +211.99588 43067 +212.9852 45077 +213.88945 222278 +214.89737 100325 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" +215.88657 280436 +216.93626 437911 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" +217.88359 196204 +217.93956 43177 +218.93329 407366 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" +219.88065 32038 +219.93634 53942 +220.9304 160000 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" +224.88158 45372 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" +225.88969 87105 +226.89731 209613 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" +227.88649 110456 +228.89441 229052 +229.88367 56554 +229.94398 137103 +230.8916 105360 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" +231.94101 132525 +233.93825 34078 +234.84261 225561 "Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" +234.97041 33574 "Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O" +235.978 210533 +236.83964 359770 +236.9861 102825 "Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O" +237.84286 36087 +237.9749 136391 +238.83668 242751 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" +238.89722 84839 "Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True" +238.98323 54561 +239.88644 64740 +240.83365 80023 +240.89414 142373 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" +241.88362 67872 +241.90251 45786 +242.89162 132763 "Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O" +242.95183 1522071 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" +243.96028 435014 +244.88899 30404 +244.94887 1452671 +245.95744 406255 +246.94592 536318 +246.96526 103157 +247.85033 185761 +247.95459 119682 +248.85867 91519 "Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" +248.94299 76580 +249.84732 316553 +250.89714 322065 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +251.8445 229349 +252.89421 341222 +253.84158 49524 +253.94394 35721 +254.89133 203174 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" +254.9101 69714 +255.94125 43008 +256.88876 66619 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" +260.85818 1681579 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" +261.86142 106344 +262.85519 2774326 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" +263.85837 209532 +264.85226 1781099 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" +264.91272 34343 "Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True" +265.85541 175811 +266.84924 558632 +266.90997 45055 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" +267.85257 58086 +268.84662 86841 +270.94666 234867 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" +271.95532 67725 +272.94373 240239 "Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O" +273.95279 76133 +274.87412 64168 "Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5" +274.9407 91493 +275.86301 36019 +276.87097 98692 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" +276.9126 260898 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" +277.92047 51500 +278.86786 63616 "Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O" +278.90988 279928 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" +278.92828 1091216 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" +279.93066 114150 +280.90704 127742 "Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O" +280.92538 1136761 +281.92822 78526 +282.92242 542975 +283.92624 37790 +284.91962 119216 +288.91266 54065 "Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4" +290.91 43431 +291.91748 34447 +306.92306 133180 "Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" +308.92001 195815 +310.91742 104240 +312.88895 60486 +314.90472 350922 +315.93558 35849 +316.90161 484119 +317.93268 29112 +318.89877 292555 "Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O" +320.896 92330 +342.89932 191609 +344.89645 305969 +346.89331 198975 +348.89053 60985 + +NAME: 4,4'-Dichlorodiphenyldichloroethylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2171.7 +PRECURSORMZ: 318.93619 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +70.0774 155183 +71.0852 103739 +74.01478 124351 "Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02262 167447 "Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +84.09302 210845 +85.1008 366760 +87.02254 593616 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +87.52422 75802 +88.03036 293922 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +92.00304 82254 +98.01471 150577 +98.10858 179652 +99.02249 203350 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01083 854421 +105.51256 141673 +106.00932 279741 +109.99128 146876 +110.98983 105478 +121.9912 364487 +122.49508 145299 +122.9897 501122 +122.999 295113 "Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.4936 115675 +123.99761 175720 +125.03805 86432 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +126.9717 69710 +137.03792 73364 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" +139.97943 238095 +140.97795 215446 +141.97646 85041 +149.02255 142683 +150.04562 215113 +160.00667 74849 +163.05324 104871 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" +169.96754 137050 +171.96463 99955 +174.04552 414589 +175.05333 354240 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" +176.06113 1549867 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" +177.06456 229644 +210.02205 749434 +211.02994 238680 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" +212.01906 294488 +213.02696 70900 +232.99092 204499 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" +234.98775 99469 +243.98271 71308 +244.99086 124693 "Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" +245.9986 6905354 +247.00192 1136909 +247.99559 4411794 +248.99889 683810 +249.99263 738276 +250.99591 112091 +279.95947 364614 +280.96762 545159 "Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" +281.95651 423240 +282.96472 510401 +283.95361 175396 +284.96176 140919 +315.93582 2516906 +316.93927 378792 +317.9328 3247069 +318.93619 500275 +319.92984 1518139 +320.93307 221463 +321.92688 356383 + +NAME: Methoxychlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2475.7 +PRECURSORMZ: 312.0289 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H15Cl3O2 +INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +84.09302 143884 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10079 182252 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03818 124691 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +113.55257 241982 +115.0537 262049 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +132.05632 82288 "Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O" +139.05351 121994 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.0692 281902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +151.05345 97496 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.06126 507600 +153.06911 373220 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +165.06905 282003 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.0639 414728 "Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O" +180.05606 89121 +181.06383 288896 "Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O" +182.07176 104284 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" +183.07947 100629 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +184.08731 255718 +195.07942 381974 +196.08725 443373 +197.05873 241474 "Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2" +209.01056 93357 "Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2" +209.05879 88237 "Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2" +211.07436 118082 "Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True" +212.08218 617200 "Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" +213.08527 93160 +223.0743 223612 "Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2" +224.08241 172225 "Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2" +225.04186 138854 "Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2" +227.10552 8196691 +228.10883 1319270 +229.11247 100503 +238.09766 325510 +239.10605 218038 "Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2" +240.1142 128209 +259.05084 105538 "Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2" +273.06659 88608 "Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True" +274.0744 453106 +275.07715 106237 +276.07126 151557 +308.0351 117140 + +NAME: 4,4'-Dichlorodiphenyldichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2264.4 +PRECURSORMZ: 319.92914 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +70.0774 151389 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.0852 129111 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01475 68182 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02264 182423 "Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03825 64244 "Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +81.5265 166685 +84.09302 190393 +85.1008 446252 +86.10413 67800 +87.02257 146372 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03038 403611 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03819 56414 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +95.08514 53346 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.03342 186005 +98.10858 112486 +99.02248 94026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.11639 128040 +99.51475 92305 +102.04595 106287 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +105.01081 56373 +122.99899 67438 "Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +129.06924 70217 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" +133.01288 111729 +136.00679 156501 +137.0146 124047 "Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl" +138.0038 78206 +139.05359 89350 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +149.0226 73457 +150.04558 102389 +151.05347 66617 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +163.05339 324842 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" +164.0612 334224 +165.06903 2093894 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +166.0724 298921 +174.04549 69127 +175.05331 65993 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" +176.06111 530616 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" +177.06892 203756 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" +178.07678 301863 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" +179.08009 57635 +199.02988 760084 +200.03772 592682 +201.02693 324644 "Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2" +202.0348 196313 +212.03769 790094 +213.04096 144431 +214.03473 220219 +232.99081 53460 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" +235.00647 5249044 "Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.00978 741282 +237.00345 3400773 +238.00678 450368 +239.00049 580053 +240.00397 75159 +245.99864 115654 +247.00679 128937 "Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True" +247.99574 149639 +249.00384 96025 +281.97519 258360 +283.9722 246609 + +NAME: 4,4'-Dichlorodiphenyltrichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2348.1 +PRECURSORMZ: 321.927 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +70.0774 182479 +71.0852 132671 +74.01475 112989 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +75.02261 249224 "Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +81.5265 211116 +84.09302 213187 +85.10079 350260 +87.02257 323830 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03037 540792 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.0109 90285 +96.03341 257532 +98.01468 97101 +99.02249 206797 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.51475 104288 +105.01083 313854 +106.00937 201332 +106.01862 86757 +111.02238 86741 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" +122.99902 285655 "Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.99752 121356 +136.00679 346716 +137.03801 122636 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" +138.00385 155373 +149.0226 113058 +150.04568 172668 +151.05348 83713 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +163.05336 532502 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" +164.06113 494066 +165.06903 3201406 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +166.0724 466219 +169.96754 97882 +170.97536 100060 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" +172.97228 105234 "Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3" +174.04552 182006 +175.05319 165950 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" +176.06111 992239 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" +177.06905 259892 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" +178.07666 128711 +199.02988 1171017 +200.03772 933564 +201.02692 489479 +202.03476 307637 +210.02211 207521 +211.02995 86870 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" +212.03767 1230874 +213.04086 190921 +214.03471 386574 +232.99083 85850 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" +235.00645 8248009 "Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.00978 1156442 +237.00345 5374692 +238.00676 755042 +239.00047 904912 +240.004 128646 +245.9986 1363760 +247.0018 283697 +247.9956 913012 +249.00378 187348 +249.99268 156837 +280.9675 176132 "Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" +281.97528 376584 +282.96439 220321 +283.97238 316434 +284.96204 90331 +285.96973 96242 +315.93585 257069 +317.93283 336227 +319.92996 159697 + +NAME: Tris(4-tert-butylphenyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3270.927 +PRECURSORMZ: 494.25787 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C30H39O4P +INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +77.03858 1168030 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.05426 4305622 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +103.05425 961852 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 1375163 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04916 3177476 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05423 4499365 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06202 1293889 "Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06986 1626805 "Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +121.10117 980518 "Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +121.69753 1240532 +135.08041 2481456 "Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +153.00992 1526436 "Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P" +169.00479 950106 "Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P" +178.07759 1639251 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.02554 953625 "Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" +181.04117 1788671 "Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" +183.05043 2025380 +197.06607 2711555 +204.07393 1848583 +211.11163 1055548 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" +215.02559 1054205 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" +218.08957 1289991 +232.10521 8888271 +232.6069 2683820 +339.07782 1064418 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" +367.10916 11536858 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" +368.11252 2654296 +407.14062 3774163 "Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P" +408.14423 1050314 +423.17215 5022270 "Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True" +424.17554 1349647 +479.23438 87523200 "Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True" +480.2377 28076012 +481.24066 4730916 +494.25787 11570139 "Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False" +495.26129 3773766 + +NAME: Tri-n-butyl-phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1628.1 +PRECURSORMZ: 212.11266 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H27O4P +INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOP(=O)(OCCCC)OCCCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +80.97363 807819 "Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +81.98147 910267 +98.98419 68846616 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +110.9842 1149639 "Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P" +112.99982 1453962 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +124.99983 4417554 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" +127.01547 1074788 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +137.03622 2686649 "Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True" +155.04668 4314190 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True" +211.10933 1505282 "Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True" + +NAME: Tris(1,3-dichloro-2-propyl)phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2338.5 +PRECURSORMZ: 396.90875 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H15Cl6O4P +INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N +INCHI: +SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +74.99965 6319492 "Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" +76.00298 266814 +76.99667 2874813 +78.99454 285915 "Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True" +80.97364 925590 "Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +81.06992 193301 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.9449 503876 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.94202 248063 +98.9842 16620463 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +100.98846 210744 +110.97624 283831 "Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True" +116.9503 914313 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" +118.94738 355035 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" +122.98415 779259 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" +134.98419 282861 "Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P" +136.99983 1463100 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" +140.99475 454191 "Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4" +154.96587 3798854 "Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True" +156.96295 1237961 "Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2" +158.96078 3250422 "Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P" +160.95784 1065140 "Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O" +172.97647 508938 "Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P" +174.97357 183462 "Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O" +190.94252 10967628 "Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True" +191.94583 329078 +192.93956 7090506 "Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3" +193.94292 210495 +194.93662 1143432 +208.95316 4753342 "Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True" +210.95018 3065885 "Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O" +212.94724 509498 +246.9688 261515 "Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P" +248.96585 186840 "Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P" +268.92993 3830139 "Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True" +269.93341 183181 +270.92697 3698660 "Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O" +271.93036 211668 +272.92404 1211688 "Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4" +300.91162 231363 "Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True" +302.90863 295260 "Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP" +318.92209 1010514 "Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True" +320.9191 1305208 "Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P" +322.91614 666370 +358.93481 172166 +378.89883 3685283 "Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True" +379.90225 293395 +380.89584 5874010 +381.89929 523402 +382.89285 3766356 "Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4" +383.89627 335770 +384.88989 1170477 +386.8865 186789 + +NAME: Tri-o-cresyl phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2611.2 +PRECURSORMZ: 368.11697 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H21O4P +INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +77.0386 3494679 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 1535856 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05425 1748019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +80.06206 328894 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +89.0386 5859728 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 3338974 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05425 9077754 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05761 770115 +104.06208 1014535 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.03354 984189 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +107.04916 5251498 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 1722634 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False" +109.10123 313558 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +115.05421 288596 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +121.06477 431035 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +136.00728 484156 +141.06982 293847 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.00211 410917 +152.06197 904897 +153.00996 426305 "Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True" +153.06976 677892 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07759 387554 +164.06201 428268 +165.06981 28852984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0731 5465256 +167.07645 538572 +167.08539 809008 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +169.00481 965287 "Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True" +169.10109 314145 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.01262 1193316 +171.02045 319652 "Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True" +176.06198 418268 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06976 554028 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07764 9948807 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08536 14770896 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09316 11547756 +181.10094 14969989 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.10437 2780407 +183.0802 487897 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.99971 576992 "Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True" +187.01535 636511 "Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True" +189.03099 5425252 "Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True" +190.03432 360507 +195.08031 1563842 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08815 409962 +197.09598 2090891 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.09938 321514 +243.05695 333569 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" +255.117 375398 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" +259.05194 831835 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" +261.06754 3042662 "Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True" +262.07083 450594 +263.04681 441532 "Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True" +275.04688 1005385 "Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P" +277.06238 13086023 "Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True" +278.06574 1981079 +353.09357 1792826 "Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True" +354.09705 381944 +367.10919 1564188 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" +368.11697 15393759 "Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False" +369.12039 3486078 +370.12308 466094 + +NAME: Tri-m-cresyl phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2686.6 +PRECURSORMZ: 368.1161 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H21O4P +INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +77.03859 2783231 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 1165778 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05425 1432969 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +89.0386 3256082 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 2508498 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05426 6381658 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05762 578392 +105.06993 499457 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 1988785 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 1726781 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" +152.06198 835536 +153.00995 865611 "Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" +153.06981 914124 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07758 529340 +155.08543 600169 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06981 12478272 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 2421268 +167.08543 506740 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +178.07762 3525912 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08534 3975984 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.0932 2449290 +181.06467 2313755 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.0725 2277444 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.08032 2480166 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +195.08034 2291041 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08818 2531531 +197.09598 2784015 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.10382 2481409 +239.0855 659276 "Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11" +240.09375 570012 +242.04922 912943 +243.05696 6872702 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" +244.06024 1045748 +245.03615 451218 "Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" +254.10941 603830 +255.11702 1555755 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" +256.12491 449362 +259.05191 1073709 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" +260.05981 3042942 +261.06769 6149880 "Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" +262.07095 971911 +269.1326 607443 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" +270.14117 480006 +277.06247 2045323 "Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" +349.09869 464303 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" +353.09351 1297450 "Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True" +367.10922 33673500 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" +368.11612 43129092 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False" +369.1203 8546677 +370.12341 1102735 + +NAME: Tri-p-cresyl-phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2784 +PRECURSORMZ: 368.1161 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H21O4P +INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +77.0386 4740964 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 1433482 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05426 3240402 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +80.06208 553811 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +89.03861 2214847 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04647 2739229 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 5394835 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05762 433858 +105.06995 498872 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 5816404 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 3868492 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False" +109.10123 490203 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +152.062 451952 +153.00993 1065027 "Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" +153.06982 663407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.01773 549450 +154.07762 435651 +155.08545 647147 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06984 8800424 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07321 1589152 +178.07765 1118062 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08542 2416409 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09328 1180659 +181.10106 3016458 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.07251 3178341 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.08034 2899404 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +195.08035 1959158 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.0882 2056757 +197.09602 2925162 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.10384 3994281 +199.10712 577494 +242.04915 867482 +243.05698 5912826 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" +244.06026 855933 +245.03621 478028 "Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" +255.11694 1256459 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" +256.12567 523328 +259.05197 1047278 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" +260.05981 4124730 +261.06781 5900609 "Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" +262.07105 944784 +269.13251 450989 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" +270.14072 791455 +271.1492 551028 +272.11993 453413 +277.0625 2041121 "Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" +349.09872 625407 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" +367.10925 36281296 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" +368.11612 42759864 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False" +369.12039 8337442 +370.12335 1082493 + +NAME: Isodecyl diphenyl phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2427 +PRECURSORMZ: 363.1669 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H31O4P +INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +77.03855 2499103 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +94.04136 10194865 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04916 1519441 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +141.06985 1669637 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06198 2144261 +153.06978 1638001 "Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True" +165.06982 918527 "Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True" +168.0569 1776372 +169.06468 3998676 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +170.07246 6838194 +171.07593 909988 +215.0256 1690499 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" +232.02838 3407948 +233.03654 1667788 "Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" +249.03124 18594042 "Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" +250.03941 10756126 +251.04658 85042600 "Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True" +252.04996 11093318 +253.05235 935388 + +NAME: Tris(isopropylphenyl)phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2815.1 +PRECURSORMZ: 452.21115 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C27H33O4P +INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 81 +77.0386 3450746 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 3080660 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05427 957533 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +89.03864 417755 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 13224606 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05763 1151291 +95.08559 650615 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +102.04647 914870 "Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05427 5533993 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 1039336 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.06994 858845 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04919 1420680 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05427 6471874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0621 1188805 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06991 24202614 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07766 27168344 +119.08108 3232646 +121.0648 1194070 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +128.06206 291751 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +135.08046 346378 "Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +137.01512 396162 "Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP" +149.01508 867349 "Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP" +152.06198 282289 +163.03067 282956 "Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True" +165.01 1607036 "Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True" +165.06985 663285 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.02554 277988 "Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True" +175.01543 2959395 "Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P" +176.01883 340529 +178.07764 1661417 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.02557 762467 "Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" +179.08546 676161 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.04118 434942 "Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" +183.02048 689989 "Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True" +187.01541 717807 "Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P" +189.06978 305275 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +191.0855 279793 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +197.03613 602466 "Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True" +201.03108 639268 "Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P" +202.07764 328281 +203.08556 349631 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" +207.03235 322437 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" +215.04675 1218875 "Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True" +216.05486 482123 +217.06256 360863 "Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True" +221.13248 501144 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" +233.03615 305493 "Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" +251.04678 21932574 "Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P" +252.05012 2855676 +253.01677 382926 "Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P" +253.05264 293467 +259.05179 304053 "Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True" +263.04688 928093 "Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P" +273.0676 383674 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" +275.08325 425891 "Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True" +277.06247 1949658 "Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P" +278.06586 291326 +291.07816 4267927 "Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True" +292.08115 657837 +293.09375 13063202 "Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True" +294.09714 2060924 +319.10928 823723 "Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True" +333.12509 641309 "Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True" +334.13287 2535410 +335.14069 6414896 "Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True" +336.14407 1273701 +339.07779 463263 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" +353.09363 1960799 "Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P" +354.09692 441284 +367.10922 3550423 "Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True" +368.11255 636351 +395.14075 1419052 "Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True" +396.1441 370318 +409.15643 4558995 "Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True" +410.15988 1294382 +437.18768 897576 "Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True" +438.19113 272693 +451.20325 285116 "Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P" +452.21115 17129024 "Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False" +453.21454 5109428 +454.21759 749084 + +NAME: Tris(3,5-xylenyl)phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2906.4 +PRECURSORMZ: 410.164 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27O4P +INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +77.0386 4767104 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04645 2568310 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05426 3256791 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05428 5317520 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0621 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" +93.06996 551958 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" +103.05427 4462563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06208 1767901 "Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06994 2332089 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" +107.04919 1721737 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +121.06481 1812476 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07261 1513956 "Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False" +165.06982 1050929 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.0256 1025545 "Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True" +167.08545 466909 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +178.07762 4947106 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08548 2131486 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +183.02051 550958 "Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True" +183.11676 479029 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +191.08546 1872235 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09326 4091350 +193.10109 16903662 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10445 3243760 +195.08035 1432632 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +206.10902 949441 +207.03235 554753 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" +207.11684 3239182 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" +208.1247 4550594 +209.09604 2825554 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" +210.10399 1760278 +211.1118 1299782 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" +223.11172 892637 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" +224.11977 1152905 +225.12766 971540 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +267.1171 557869 "Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15" +271.08835 3242814 "Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True" +272.09174 534126 +273.0676 727041 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" +281.13251 551412 "Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17" +282.14066 1251346 +288.09149 572558 +289.09894 2937250 "Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True" +290.10226 611579 +297.16385 977692 "Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21" +304.08597 957418 +305.09378 2339600 "Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True" +395.14069 9341434 "Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True" +396.1441 2312125 +409.15646 5970610 "Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P" +410.16403 45385564 "Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False" +411.16754 11644697 +412.17053 1734557 + +NAME: Tris(2-butoxyethyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407 +PRECURSORMZ: 356.19128 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H39O7P +INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +80.97365 319202 "Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +81.98147 378463 +83.08555 826401 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +85.06482 7286647 "Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True" +86.06816 398544 +98.9842 5948651 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +100.08831 189091 +101.09615 1468209 "Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True" +107.9971 243091 +111.99204 182463 +112.99983 1317284 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +122.98419 286767 "Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True" +124.99984 10607942 "Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True" +126.00324 295113 +127.01546 2276123 "Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" +139.01549 819112 "Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True" +140.99474 476887 "Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P" +143.01039 873638 "Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P" +153.03105 2956548 "Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True" +154.03886 675470 +155.0103 2033937 "Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P" +155.04668 548752 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True" +167.03384 128117 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +171.04161 404225 "Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True" +181.0623 225729 "Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True" +182.07018 113260 "Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False" +197.05724 126881 "Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True" +199.07289 3893596 "Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True" +200.07626 232149 +213.08852 212882 "Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True" +225.08861 702368 "Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True" +227.10425 1205225 "Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True" +243.09918 291530 "Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True" +253.11993 475220 "Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True" +255.0992 645179 "Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True" +271.13055 207345 "Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True" +299.16174 2118370 "Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True" +300.16507 274983 +355.18796 132619 "Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True" + +NAME: Tris(2-chloroethyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1756 +PRECURSORMZ: 281.05115 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H12Cl3O4P +INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N +INCHI: +SMILES: C(CCl)OP(=O)(OCCCl)OCCCl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +71.08556 74461 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.0386 64628 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +80.97366 586863 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +89.0153 208928 "Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl" +91.01237 85916 +92.97369 72229 "Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True" +98.9842 4482454 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +116.95029 3770588 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" +118.94737 1215390 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" +122.98422 64591 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" +123.99202 78815 "Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P" +124.99984 2971873 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" +126.0032 63270 +134.91643 245552 "Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P" +136.91347 172618 "Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P" +142.96594 5026030 "Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True" +143.96932 101016 +144.96297 1636458 "Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2" +160.97646 2289872 "Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True" +162.9735 747365 "Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O" +186.99208 3119233 "Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True" +187.99542 124525 +188.98912 1009891 +204.95825 2480712 "Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True" +205.96164 103497 +206.95528 1570275 +207.03236 73355 +208.95238 248674 +213.00775 98908 "Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True" +222.9688 4028397 "Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True" +223.97208 180951 +224.96584 2632706 +225.96913 108300 +226.96289 444535 +234.96884 295568 "Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True" +236.96585 196482 +248.98448 6177992 "Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True" +249.98782 362022 +250.98151 3846807 +251.98489 248168 +252.97859 660832 +447.34689 91499 + +NAME: Tris(1-chloro-2-propyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1783.1 +PRECURSORMZ: 293.02844 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H18Cl3O4P +INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N +INCHI: +SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +77.0386 421356 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05427 278159 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.97366 1394054 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +98.98419 22645338 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +116.95029 8524398 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" +118.94736 2795825 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" +121.00492 490122 "Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True" +124.99983 25511706 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" +126.00318 501832 +133.01364 486023 +136.99982 294183 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" +139.01546 2715797 "Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P" +147.11688 5436283 +149.04483 7187765 +149.09596 7185001 +150.06763 973107 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +156.98152 4251524 "Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True" +158.97859 1871982 "Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2" +172.97649 469079 "Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True" +174.9921 1794910 "Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True" +176.9891 513852 +201.00772 8390025 "Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True" +202.01106 464587 +203.00476 2745060 "Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O" +215.02339 1064935 "Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True" +217.02051 359017 "Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P" +277.01578 2989759 "Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True" +278.01916 274178 +279.01282 1971624 +281.00986 360916 +285.00919 1587988 +291.03146 371552 "Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True" +293.02844 262965 +400.98514 5521188 + +NAME: Tris(2-ethylhexyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2465 +PRECURSORMZ: 323.23441 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H51O4P +INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +71.08555 7247238 "Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +81.98147 2287102 +98.98419 109890584 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +111.99202 4660863 +112.99982 4695014 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +113.13246 1843255 "Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True" + +NAME: Triphenyl phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2400 +PRECURSORMZ: 326.06903 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H15O4P +INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +77.03857 5085484 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +85.06479 7261426 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" +94.04137 4055678 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04919 651430 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08557 662530 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +100.00728 547598 +115.05423 2054853 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +138.99434 2346087 "Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True" +139.05415 795744 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.00215 1247633 +141.06984 3568865 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07765 1346850 +152.06198 2196276 +168.0569 5623581 +169.06465 10623498 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +170.07246 5889080 +171.07582 678146 +187.03062 788654 "Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP" +215.02557 10030122 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" +216.02893 1267396 +217.10127 570464 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" +226.07761 1359003 +227.08563 2340154 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09338 6363142 +229.1012 1954199 +231.02054 1133503 "Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P" +232.02838 5641933 +233.03627 9201202 "Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" +234.03954 1199310 +244.08826 658302 +245.09638 1063335 "Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O" +246.10431 1189535 +249.03111 1958340 "Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" +289.04126 980473 "Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P" +307.05182 1271420 "Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P" +325.06229 52917632 "Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P" +326.06903 34838640 +327.07373 5335382 +328.07675 645387 + +NAME: 1,2-Benzanthraquinone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2588.5 +PRECURSORMZ: 258.0676 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H10O2 +INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +74.01513 253592 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02296 368350 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.0308 188135 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +86.01514 153645 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.023 648973 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 1620102 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +88.53249 239000 +98.01518 336487 +99.02296 422879 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03076 2264243 +100.53252 443285 +101.03862 2408269 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54028 436904 +114.53777 375448 +115.03605 142102 +115.05425 159265 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +122.0151 145973 +126.04642 573025 +129.03354 405945 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +149.03856 185878 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04637 530582 +152.06201 208017 +163.05411 160977 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +174.04634 717312 +175.05417 433396 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06194 470496 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.04637 454705 +199.0542 738576 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06201 6428866 +201.06981 4313462 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07762 10460324 +203.0809 1841535 +204.08455 143752 +207.0323 179256 +213.06967 154070 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07788 171289 +219.08048 502061 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +229.06493 1103506 "Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True" +230.07265 7278105 +231.07568 1254647 +257.05975 4307219 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" +258.0676 13283367 "Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False" +259.07086 2587442 +260.08316 570557 + +NAME: 1,4-Chrysenequinone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2717.2 +PRECURSORMZ: 258.0677 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H10O2 +INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 137 +74.01515 3278 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02612 3386 +77.03861 3768 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +80.06209 4792 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +81.06993 32332 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07775 12325 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08555 26701 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.0934 3265 +85.06485 2416 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" +86.03626 4571 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" +87.04413 6853 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03081 22642 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +88.53252 2470 +88.95103 2556 +90.04649 2368 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05428 6993 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06211 10458 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06995 9482 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07777 4534 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +97.02846 2288 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" +97.06487 3937 "Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10125 2572 +98.03635 5541 +98.07268 9790 +99.0441 7158 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11689 9091 +100.03079 23271 +100.53252 3939 +101.03867 27288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54036 6268 +110.10906 10582 +114.06753 2247 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +114.53801 3186 +115.03089 8578 +115.05427 14223 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.0699 17657 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.02843 9937 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" +121.1012 6240 +125.09614 4149 +126.04643 9482 +131.05238 2184 +132.02066 3955 "Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2" +133.01356 2533 +134.99283 4448 +135.04422 4387 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +136.08836 2515 +136.1247 2397 +137.13251 9841 +138.14037 2515 +139.05426 3007 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.14812 2212 +141.0699 6670 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.06486 3419 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +145.1012 2427 +148.11206 2731 +150.04652 7339 +153.06985 4894 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08548 5086 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +159.11679 5442 +162.06763 3860 "Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2" +162.14032 2565 +163.0542 4918 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +163.11168 4083 +164.06187 2397 +165.06985 4655 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.09337 2500 +169.06473 5366 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +170.07242 12476 +171.08038 2940 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +171.11678 3508 +172.08821 4064 +173.13245 2946 +174.04633 8236 +175.05389 6460 "Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True" +175.07516 5503 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +175.11168 3685 +176.06206 7382 "Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False" +177.12738 2830 +178.07762 4559 "Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False" +179.08539 2703 "Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True" +179.1794 2905 +180.18268 3717 +180.98042 4835 +181.10109 2785 +181.19496 4123 +187.0542 2932 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +187.11169 3688 +194.996 2614 +195.0805 2873 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +198.04614 11596 +198.12787 3678 +199.05399 6226 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +199.11185 5351 +200.06197 76592 +201.06992 48440 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07768 128911 +203.08096 27418 +204.09323 5654 +205.01677 2304 +206.10915 2597 +207.03235 10783 +209.09612 2452 +213.06984 3193 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +213.0907 2317 +215.08531 4176 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +217.10138 3074 +219.04695 4608 "Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2" +219.11705 7117 +223.14821 2720 +225.04291 3668 +229.0015 8442 +229.10136 10767 +230.07266 96917 +231.07567 15542 +238.17177 2473 +240.1821 4130 +248.14314 2253 +250.07758 2433 +250.96765 4310 +254.01652 2566 +254.09647 3238 +257.05963 21060 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" +258.06769 217964 "Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False" +259.07089 41866 +260.08344 6072 +260.14337 7176 +265.01996 4316 +266.99927 3709 +267.21103 2943 +277.07785 2359 +281.05121 5193 +289.18036 2342 +327.3045 2206 +361.02582 3270 +377.04804 2287 +400.98465 3401 +405.08231 2328 + +NAME: Hydroxychrysene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2864.2 +PRECURSORMZ: 244.0883 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12O +INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +87.04412 47077 +93.52692 210319 +94.07777 54513 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +94.53471 413348 +95.04919 79184 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08557 77305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +105.52688 86777 +106.5347 441736 +107.03862 175579 +107.08556 175635 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +107.54251 312084 +108.03384 209789 +108.09335 210543 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +109.10123 47796 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +112.03077 53097 +120.03384 44845 +121.02845 85478 +121.10119 88035 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.04386 194897 +163.05409 70383 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +186.04631 42437 +187.05412 216382 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06203 103409 +189.06979 378585 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07309 61188 +207.03233 89823 +211.0542 143603 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.0623 72621 +213.06984 906759 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07307 276009 +215.08551 3386576 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08873 1016365 +217.09672 126624 +224.06209 48883 +242.07272 55682 +243.08073 130991 "Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O" +244.08827 3917976 "Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False" +245.09161 766683 +246.095 65155 +281.05118 48472 + +NAME: 1-Nitronaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1569.5 +PRECURSORMZ: 173.04709 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7NO2 +INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +74.01514 466520 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02299 768987 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.0308 288087 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.0386 1021210 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04645 142761 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +85.00732 90807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01514 299519 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.023 386779 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03082 188166 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03862 999090 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04649 719160 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05429 220228 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.01517 447352 +99.02298 272759 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03081 208825 +101.03865 379570 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04646 685892 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05428 390224 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.02571 101803 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +113.0386 266785 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.04648 305592 +115.05427 8722235 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05759 1253217 +117.05731 603564 +118.04132 490143 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +119.08559 160067 +122.01508 91960 +125.03865 373544 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04643 4718506 +127.05421 3927237 "Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" +128.06203 758245 +129.0573 2096144 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.02879 415992 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +133.06485 248184 +140.0495 169125 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +142.06517 192730 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.04918 2620050 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +143.07297 1370969 +144.05254 386947 +145.05222 2768834 "Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO" +146.05557 315754 +146.06812 159294 +155.0603 3414458 +156.06369 436930 +157.05217 164961 +159.06782 90563 +172.03926 364586 "Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2" +173.04709 4004970 "Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False" +174.05045 437334 + +NAME: Hydroxyfluoren-9-one +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1751.1 +PRECURSORMZ: 196.0518 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H8O2 +INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +74.01513 141612 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +83.04919 116326 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" +83.08556 134022 +84.02828 149099 +85.00732 112940 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01514 295574 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02299 405326 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03081 233943 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03863 392539 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01518 211081 +110.01516 104619 +111.02296 123043 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +113.0386 640891 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.04644 319678 +137.03865 307633 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +138.04645 308922 +139.05424 6177216 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.062 2336322 +141.06532 228447 +167.04915 425739 "Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True" +168.05692 7280965 +169.06026 1047974 +196.0518 10461173 "Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False" +196.11925 421679 +197.0551 1527041 + +NAME: 1,4-Naphthoquinone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1371.5 +PRECURSORMZ: 158.0362 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H6O2 +INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +74.01514 162609 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 148183 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03079 574205 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 301361 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 85976 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +81.06994 48045 +85.00732 25897 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06484 27189 +86.01513 39775 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10457 30267 +87.023 45013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03863 33725 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +97.10125 37902 +98.01514 44575 +98.07268 44641 +98.10906 39313 +101.03866 48142 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04646 2018102 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05426 537011 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0257 979188 "Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False" +105.06994 297737 +113.05973 29410 +114.04648 27191 +115.05426 168036 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0621 30968 +117.06989 46295 +118.07771 23328 +128.06209 68633 +129.06988 181631 +130.04138 1310711 "Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False" +131.04918 1218637 "Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True" +132.05701 367864 +133.01363 34708 +133.06482 31888 +139.05421 26310 +141.06988 298931 +142.07773 39734 +152.06203 44872 +153.06982 61986 +155.08554 76393 +156.09334 247604 +157.02838 91001 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" +157.10118 139745 +158.03619 2234395 "Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False" +159.03957 366073 +159.11679 24310 +160.05182 1480534 +161.05524 159774 +174.14027 39633 +176.04669 28529 +207.03233 23485 + +NAME: 2-Methylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1270.2 +PRECURSORMZ: 142.077 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10 +INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC2=CC=CC=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +81.06955 44240 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +86.01467 47419 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10411 66829 +87.02258 64063 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03818 194880 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01475 40447 +113.03805 88738 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.0537 1565952 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05704 134729 +126.04575 49839 +139.05359 500853 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05696 87652 +141.0692 4024901 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.077 3680908 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False" +143.08035 407350 +207.03137 49345 + +NAME: 1-Methylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1286.6 +PRECURSORMZ: 142.077 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10 +INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=CC2=CC=CC=C12 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +86.01471 55460 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02255 63785 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03819 213185 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +113.03806 89308 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +114.04584 45599 +115.0537 1789221 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05703 186878 +126.04581 66149 +139.05357 538932 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05687 96504 +141.0692 4443998 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.077 3888514 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False" +143.08035 433165 + +NAME: 2,6-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1381.9 +PRECURSORMZ: 156.09256 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC2=CC=CC=C2C(=C1)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +75.02259 27659 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03044 147908 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03824 83926 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.1008 53118 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03818 47892 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +95.08513 23008 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.03577 18878 +99.11639 23415 +102.04602 36409 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +113.03801 25895 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.05371 368988 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05711 53059 +117.06933 37794 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +119.08501 30904 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" +126.04583 33643 +127.05357 50578 +128.06145 271560 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06926 72531 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" +135.11618 33652 +139.05357 180191 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05699 33442 +141.0692 1722319 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" +142.07254 200888 +143.08485 20275 "Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True" +150.02603 37914 +151.0535 52266 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.0613 299468 +153.06909 362445 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07686 107513 +155.08476 642545 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09256 1710351 +157.09598 211240 +169.06392 17560 +174.13937 26427 +207.03134 17660 +400.98212 37498 + +NAME: 1,3-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1395.4 +PRECURSORMZ: 156.09258 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C=CC=C(C2=CC=C1)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +70.07742 281278 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08522 310258 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +76.03046 89541 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03825 55801 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05391 55147 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +82.07738 115451 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08518 271458 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09304 302050 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.06448 20893 +85.10081 734397 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.01477 19986 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.10413 51629 +89.0382 42077 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +96.09295 71952 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +97.10079 554008 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.10859 115823 +99.1164 44544 +102.04597 28699 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +111.11635 35661 +115.05373 378772 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05704 45071 +117.06934 27454 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +119.08499 53271 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" +121.06427 15459 +124.12412 15234 +125.1319 25526 +126.04584 23926 +126.13976 95029 +127.05366 26189 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" +128.06146 196664 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06928 86135 "Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" +139.0536 114306 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.0692 1498782 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" +142.07256 165959 +150.026 36802 +151.02328 32491 +152.0613 175193 +153.06915 227183 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07687 79056 +155.08476 261948 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09258 1035290 "Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False" +157.09595 147243 +192.18619 29512 +207.03134 24970 + +NAME: 1,4-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1414.3 +PRECURSORMZ: 156.09256 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +75.02264 28280 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03045 75158 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03826 37965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.10081 114562 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.10413 29188 +87.02254 35303 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03821 54987 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +102.04598 42600 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +115.0537 561257 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05705 49588 +126.04581 59336 +127.05366 62254 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True" +128.06146 316268 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06926 155068 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True" +139.05359 86941 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.0692 2618273 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True" +142.07259 292109 +150.04565 40194 +151.05353 38707 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.0613 222595 +153.06912 314230 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07695 129710 +155.08475 213144 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09256 1084856 +157.09592 141546 + +NAME: 1,5-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1418 +PRECURSORMZ: 156.09253 +PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C2=CC=CC=C12)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +70.07739 18450 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.0852 30751 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +76.03043 154737 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +76.5321 23824 +77.03824 102126 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05389 16173 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06955 18259 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07736 199696 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08517 308718 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09302 81900 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.1008 48045 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.02254 20687 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.0382 36063 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.11639 31420 +102.04595 26679 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +113.03802 19299 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.0537 305084 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05704 37400 +117.06933 25547 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +126.04579 41145 +127.05359 34876 +128.06145 185979 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06926 57670 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" +132.09283 21056 "Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12" +139.05356 162189 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05701 30934 +141.06918 1149178 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" +142.07256 143194 +143.08472 34383 +145.06404 26948 +150.04575 27910 +151.05347 54367 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.0613 283532 +153.06908 367309 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.0769 81001 +155.08472 591765 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09253 1513867 +157.09587 193738 +159.11597 41362 +169.06387 27472 +179.05945 21372 +253.01535 22375 + +NAME: 1,2-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1432 +PRECURSORMZ: 156.09256 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C2=CC=CC=C2C=C1)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +75.02263 16910 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03045 48687 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03825 29273 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0461 22203 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +87.02254 25879 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.03819 23120 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04604 18055 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +98.10857 27886 +111.11634 24652 +113.03799 21354 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.0537 332081 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05702 41405 +120.09281 19872 +126.04585 33431 +127.05359 15987 +128.06146 134628 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06923 30601 +133.10056 29540 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" +139.05356 47243 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.05695 16976 +141.06918 1423198 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" +142.07254 170376 +150.02592 20850 +151.02338 30021 +151.05344 26329 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.06128 138216 +153.06908 163300 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +155.08472 191231 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09256 660211 +157.09598 84252 +225.04181 26777 +227.0211 17072 + +NAME: 1,8-Dimethylnaphthalene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1452.8 +PRECURSORMZ: 156.09254 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H12 +INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C(=CC=CC2=CC=C1)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +71.08521 34697 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +75.02265 32928 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03043 227511 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +76.53211 39760 +77.03825 128788 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +84.09303 49757 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.1008 49226 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.02254 41516 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.0382 63236 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.10859 35998 +102.04598 42781 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +113.03807 33469 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +115.05372 625424 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05705 75735 +126.04582 68910 +127.0536 65767 "Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" +128.06145 296686 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" +129.06926 148084 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" +135.11623 25714 +139.05357 212772 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +140.06151 46108 +141.0692 2568076 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" +142.07256 303407 +145.10054 63073 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +150.04568 72583 +151.05348 90837 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.06131 505871 +153.06909 646457 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.0769 157701 +155.08473 705822 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 2096348 +157.09592 266269 +169.06392 45131 +179.05951 30854 + +NAME: 7,12-Dimethylbenz[a]anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2819.7 +PRECURSORMZ: 256.1235 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H16 +INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +84.09302 44874 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +93.52644 41870 +94.53421 69040 +100.03033 53251 +101.03818 85749 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +106.53419 95282 +107.54205 50144 +112.03021 107460 +113.03803 365730 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +113.53976 85517 +114.04592 97579 +118.53413 173837 +119.03583 80103 +119.08495 76773 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" +119.54194 748667 +120.04584 417932 +120.54748 109608 +125.03799 174076 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +125.53972 45009 +126.04582 331602 +126.54748 95571 +127.05364 216975 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" +127.55535 40634 +128.06143 85548 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" +133.04108 180450 +133.54276 38966 +187.05333 39058 "Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7" +189.06879 43220 "Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9" +200.06111 41458 +202.07666 56767 +207.03134 121316 +211.00746 40748 +213.06863 83013 "Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9" +215.08434 120370 "Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11" +224.06088 87081 +226.07658 386192 +227.03868 91324 +228.09245 86886 +229.10039 79651 "Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True" +237.0687 231618 "Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9" +238.07729 120029 +239.08438 2189590 "Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11" +240.09297 962568 +241.10016 2687882 "Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True" +242.10338 549457 +243.10677 55507 +248.06087 43272 +250.0766 292548 +251.07977 71353 +252.09218 502862 +253.10005 176108 +254.10802 54153 +255.11569 538998 "Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15" +256.12347 3696712 "Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False" +257.12677 762017 +258.13043 71129 + +NAME: 2,4-D butyl ester +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1696.6 +PRECURSORMZ: 277.03479 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H14Cl2O3 +INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 71 +72.98399 280016 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01512 739952 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 890446 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.0386 262796 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.945 237399 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.97619 262549 +84.984 459258 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.96327 517055 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +86.99966 230944 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +93.03357 256242 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" +93.06996 292013 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.98403 407852 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.99183 287675 +98.99963 331255 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.94502 244617 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.98401 2997934 "Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99181 474163 +110.98105 914913 +110.99963 2284377 "Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00745 700441 +112.99664 607906 +114.0045 181482 +125.98669 364185 +126.99452 278984 "Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" +128.00236 493726 +129.01018 480966 "Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True" +132.96066 1944574 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95769 1230944 +136.95476 198017 +139.00575 2145321 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" +140.00913 203534 +141.00279 855418 +142.98944 225127 "Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2" +144.96059 767387 "Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.96846 192102 +146.97626 2155512 "Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" +147.9796 194420 +148.97333 1144406 +150.02663 183575 +150.97038 165562 +155.99719 412644 +160.95552 1342911 "Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True" +161.96332 7557064 +162.95254 1492248 +163.96033 4911431 +164.96372 522095 +165.95741 787059 +172.96675 2544409 +173.96996 199556 +174.97108 7107826 "Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True" +175.97893 1542595 +176.96816 3867430 +177.97598 908012 +178.9652 605115 +183.99214 641692 +184.99992 16328618 "Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True" +186.00324 1614128 +186.99692 5257593 "Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO" +188.00026 449256 +219.96883 2690380 +220.9722 232364 +221.96587 1754729 +223.96291 285691 +241.06258 1361299 "Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True" +242.06593 174547 +243.05969 431403 +276.03146 6308882 "Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False" +277.03479 827136 +278.02847 4101512 +279.03183 541891 +280.02557 670761 + +NAME: Chlorferone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2275.4 +PRECURSORMZ: 210.1277 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7ClO3 +INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +90.0402 131293 +92.06209 125815 +115.05425 57718 "Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +167.07295 147980 +168.08072 119610 +169.08867 77651 +181.08403 77903 +182.09634 189630 +193.08867 71065 +194.09638 320614 +195.10417 248704 +208.11217 54751 +209.12 126899 +210.12767 4420062 +211.13098 707945 +212.13423 49401 +281.21387 379867 +282.2171 84269 + +NAME: Carbofuran phenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1292.2 +PRECURSORMZ: 164.0831 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O2 +INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N +INCHI: +SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +77.03859 1498345 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 678582 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05426 516343 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 132229 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03861 280178 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05427 2556857 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06207 329393 "Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" +93.06993 1213811 "Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +94.04137 1460664 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04918 667801 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08555 663185 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +102.04642 355470 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05424 4203378 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.05759 422119 +105.03352 457077 "Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +106.04134 155068 "Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False" +107.04916 1389070 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05697 213246 "Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" +110.03627 465786 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +115.05424 1217845 "Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06208 272820 "Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.06988 1839836 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +118.07769 716669 +119.08556 537274 "Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True" +121.0648 4498169 "Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True" +122.03622 3051862 "Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False" +122.06814 386597 +123.04401 3124574 "Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True" +124.04749 408478 +129.06985 120172 "Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True" +131.04916 4808452 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" +132.0525 579684 +134.03618 167471 "Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False" +135.04404 620262 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True" +135.08043 244393 "Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" +136.0519 268958 "Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False" +145.06476 1355467 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.0726 754030 "Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.0804 1535276 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" +148.05179 274697 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" +149.05963 9142659 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" +150.06297 829935 +163.07532 318554 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" +164.0831 12008478 "Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" +165.08644 1301061 + +NAME: Diazinone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1791 +PRECURSORMZ: 304.09879 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H21N2O3PS +INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 88 +77.03818 39241 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04603 38351 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +81.06947 35469 +82.05214 62772 "Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False" +84.04399 364196 "Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True" +85.10076 175203 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.00547 56395 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" +93.04429 283679 "Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True" +94.04752 72840 +96.0928 53939 "Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12" +98.03574 39923 "Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P" +100.02103 36450 "Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS" +102.04596 40179 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +105.06934 36874 "Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9" +107.04859 88664 +109.0101 134575 "Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S" +109.03906 70684 +110.0179 98039 "Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS" +118.07703 58708 "Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP" +119.05978 58807 "Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05637 32300 "Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O" +120.95011 36321 "Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS" +121.06419 55834 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +123.11616 40691 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" +124.06247 963407 +125.06581 151026 +133.07533 97529 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" +134.08314 228672 +135.09094 602628 +136.09874 54139 +137.07019 3143761 +138.07352 443239 +140.03957 67361 "Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S" +147.09082 129058 "Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2" +148.05109 41912 "Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2" +149.07004 68635 "Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O" +149.10649 32301 "Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2" +151.08571 557692 +152.06122 38991 +152.09352 767344 +153.1013 892545 +154.10469 181930 +156.9865 53409 "Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS" +161.10632 63700 "Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2" +162.11423 336056 "Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3" +163.12201 371687 "Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2" +164.12987 198059 "Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3" +165.06894 48929 +165.10121 53263 "Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O" +166.04349 37830 "Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS" +167.06277 182059 "Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2" +168.0706 80588 "Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2" +179.11682 2835299 "Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O" +180.12015 516586 +181.06375 46647 "Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S" +181.12334 46620 +183.03067 150749 "Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P" +195.09395 159379 "Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP" +197.0463 36987 "Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P" +199.0619 1443884 "Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P" +201.07204 54303 "Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS" +208.03038 78633 +215.05679 399816 +216.04695 378594 +217.08902 54073 +220.0054 71227 +227.09311 795228 +228.09648 110666 +231.0339 258107 +233.01314 242301 +233.06741 55761 +234.01662 53648 +243.08798 84871 +247.02861 104826 +248.03664 348169 +248.98703 35499 "Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS" +249.03967 71709 +249.86086 33676 +250.03235 36632 +259.06516 74975 "Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True" +261.04431 129892 +276.06769 619807 +277.07089 49960 +278.06335 43215 +289.07553 176082 +304.09879 581911 +305.10251 79613 +306.09433 42823 + +NAME: Dimethachlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1854.5 +PRECURSORMZ: 224.08272 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18ClNO2 +INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 30 +77.03824 8442972 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04609 2315382 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05389 6660066 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +90.04605 1787125 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +103.05378 6729045 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06944 8433654 "Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +107.08506 1752862 "Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True" +115.05373 2485854 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05676 19419684 "Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06455 8182638 "Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.07242 3736834 "Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False" +120.08023 5080055 "Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08803 2571292 "Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06458 6459326 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" +131.0724 6767939 "Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" +132.08022 31652142 "Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" +133.08806 7151473 "Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09578 169367808 "Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09906 16731885 +144.08011 1852855 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" +146.09572 4247811 "Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +148.07492 31507712 +149.07829 2681920 +174.09047 6755013 "Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +197.05917 54084204 +198.0625 5111944 +199.0562 17760524 "Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2" +206.11658 6749418 "Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True" +210.067 11076976 "Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True" +212.06403 2246256 + +NAME: Alachlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1889.5 +PRECURSORMZ: 269.11649 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20ClNO2 +INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N +INCHI: +SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +77.03823 7568278 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04607 1958012 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05389 3875013 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.03818 4174972 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04605 4008230 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +94.04094 5450376 "Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +102.04598 1895666 "Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05379 6671387 "Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04901 2498066 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.06945 5419889 "Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06464 1414291 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +115.05373 12298480 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0615 4195534 "Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False" +117.05676 23782030 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" +118.06455 20299488 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" +119.0724 4996824 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" +120.08023 4894228 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" +121.06421 1494066 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +128.06145 6101180 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" +129.06926 2647663 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" +130.06456 23158292 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" +131.07236 14648666 "Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N" +132.08017 31843550 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" +133.08353 5109560 +134.0958 1855436 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" +142.06447 2507172 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" +143.0723 4522454 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" +144.08009 9888587 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" +145.08788 5190496 "Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False" +146.0957 30555928 "Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True" +147.10348 13604467 +148.11131 13066212 +149.09532 3240290 "Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O" +156.07997 1549189 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" +158.09567 10184530 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" +159.10347 4369316 "Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False" +160.11125 102146440 "Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True" +161.11459 16693021 +162.12688 14955401 +163.13023 1527220 +170.09555 3598487 "Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N" +171.10333 1876378 +172.11116 9023941 "Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N" +173.11456 2522516 +174.09044 7379640 +175.09827 3954910 +176.10611 2257050 "Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True" +186.09042 6103910 "Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO" +188.106 75334808 +189.1093 9382458 +190.12161 8082673 +194.07208 2682088 "Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O" +196.06903 1382105 +202.12161 15767341 +203.12505 2163468 +206.0721 15590050 "Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN" +207.07539 2874923 +208.0692 7238454 +210.06715 1062715 +222.06699 1563068 "Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True" +224.08256 12096892 "Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True" +225.08577 1165887 +226.07964 4349614 +234.1477 3188662 "Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True" +237.09036 10079488 +238.09837 13630332 "Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" +239.08743 5229282 "Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2" +240.09541 4476980 +269.11649 1079541 "Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False" + +NAME: Chlorpyrifos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1977.2 +PRECURSORMZ: 319.93759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO3PS +INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 107 +78.93982 1585800 "Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS" +79.92519 1243390 +80.91537 1744961 +80.9732 1692867 "Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P" +81.92314 430159 +83.97568 417928 "Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP" +90.99391 819982 "Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P" +93.00957 784607 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" +95.94243 700316 "Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N" +96.95029 40313260 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" +97.9787 6827676 "Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP" +98.94606 2634008 +99.97572 2080848 +106.94442 5660075 "Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP" +107.93957 569903 +108.94148 6161204 +109.00435 2534409 "Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P" +109.97861 1019699 "Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP" +110.9385 715722 +113.95292 1861336 "Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO" +114.96072 6163504 "Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS" +118.94447 527656 "Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP" +124.98142 1222187 +129.95058 702106 "Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS" +131.94762 412046 +132.94737 1672786 "Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3" +133.95514 2565760 "Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP" +134.94438 1063115 "Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS" +135.95218 1564984 +143.93945 1375465 +145.93645 896923 +160.94206 1257024 +161.94984 995550 +162.93913 846103 "Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S" +163.94687 598115 "Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS" +165.92697 654416 "Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS" +167.91597 3659306 "Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP" +168.92377 7279685 +169.91298 3588500 "Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP" +170.92078 7108788 "Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS" +171.90996 1777230 "Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P" +171.9705 722828 "Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP" +172.91786 2368173 "Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS" +177.92682 818007 "Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS" +179.91586 2530238 +181.91286 1814304 "Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP" +183.90988 495533 +189.98093 569844 "Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P" +193.92152 756917 "Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS" +195.91879 440344 "Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS" +196.9185 36694012 +197.92644 4557616 +198.91551 35393472 "Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S" +199.92346 4775898 "Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP" +200.91254 11553417 "Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S" +201.92049 1764480 "Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P" +202.90955 1181031 +206.93932 1749968 "Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P" +207.94707 10788566 "Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP" +208.93626 2640552 "Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS" +209.94409 10202649 "Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S" +210.9474 1412133 +211.88779 1104476 "Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS" +211.94112 4333986 "Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P" +212.8956 7137650 "Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S" +213.8849 1764534 "Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS" +213.899 663070 +214.89259 6606239 "Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS" +215.88174 664421 "Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS" +216.88968 2324226 +225.93878 489122 "Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP" +229.87967 640955 "Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS" +239.88225 427788 "Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS" +240.92662 463998 "Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS" +242.92395 486628 "Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS" +243.88699 4519739 "Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P" +245.88402 4223773 "Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP" +247.88109 1369686 "Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P" +256.88507 3421436 +257.89288 31084750 "Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS" +258.8822 3825239 "Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S" +259.88986 21598186 "Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS" +260.89352 1413432 +261.8866 4314280 +275.85889 3829081 +276.84805 405806 "Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS" +277.8559 4171770 "Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS" +279.85281 1626363 "Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS" +284.9158 518854 +285.92404 14144100 +286.92767 1298717 +287.92099 11001270 "Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS" +288.92483 716388 +289.91806 3346028 "Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S" +291.85373 1992590 +291.90671 592455 +293.85071 2569438 "Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS" +295.8476 1313956 +303.88998 1159838 +305.8869 1213005 +312.94742 490437 +313.95514 25798238 +314.95871 2621611 +315.95203 17337526 +316.95572 1594724 +317.94913 3444610 +447.34415 603101 + +NAME: Fenoxaprop-ethyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2684.3 +PRECURSORMZ: 361.06937 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16ClNO5 +INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 79 +73.02811 327646 "Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True" +75.02259 1189232 "Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03041 1501106 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03823 574706 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.92526 299320 +81.06953 444271 "Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92322 316244 +94.04093 5538787 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04871 794984 "Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08513 881668 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +109.02795 377308 "Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" +111.99434 535966 "Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O" +113.99142 300272 +119.0486 4224172 "Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +120.05641 1338851 "Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False" +121.02786 1391518 "Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True" +123.99429 395623 "Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.03804 457464 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +126.04579 744426 +127.04107 639783 "Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N" +139.98909 1833257 "Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True" +141.98616 574828 +144.02017 941980 +145.01863 339691 +152.04875 623897 "Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3" +153.05652 1821893 "Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N" +154.06436 1237981 "Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N" +162.00969 1327979 "Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN" +164.04866 1161164 +165.05649 1201932 +166.00458 437575 "Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO" +167.98386 1145919 "Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True" +168.99164 702260 +169.98084 435745 "Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN" +170.05916 1119927 "Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO" +173.01442 324207 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" +180.02016 756685 "Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO" +180.08 446325 "Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.05136 523721 +182.05911 4272500 +183.06261 609850 +188.02519 1861648 "Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN" +189.02855 336461 +190.0222 654382 +200.02513 316380 "Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN" +204.02 482956 "Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO" +205.02798 328710 "Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2" +207.03131 705223 "Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False" +209.04614 362480 +209.08269 934678 +216.02004 970263 "Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO" +217.02795 982305 "Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2" +218.01698 501890 +219.02487 296926 "Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3" +232.01494 879410 "Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2" +233.02292 540125 +234.0118 327855 "Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN" +238.04875 1321828 "Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5" +242.03564 1270350 "Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO" +244.05128 2840642 "Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO" +245.05446 467422 +246.04817 1010811 "Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5" +259.00201 412450 "Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False" +260.04614 3007942 "Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2" +261.01758 7723234 "Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False" +262.02081 1923819 +263.01465 2455840 "Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4" +264.01773 314205 +270.03049 1483589 "Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True" +272.02753 760118 +287.03305 296198 "Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False" +288.04086 28911986 "Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True" +289.04425 4778336 +290.03787 9441578 "Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO" +291.04123 1507853 +361.06937 19323494 "Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False" +362.07282 3662082 +363.0661 5954165 +364.06961 1150464 + +NAME: Atrazine +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1730.4 +PRECURSORMZ: 215.0921 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14ClN5 +INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +70.07738 261744 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.06 172547 +79.05386 328258 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.04911 107632 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" +81.06952 97629 "Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07732 207044 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08512 204813 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09296 125902 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10078 443984 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.99442 161318 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" +88.97107 196092 +90.0101 172752 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" +91.51465 86883 +92.05714 96909 +92.06162 91527 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +92.52242 1090487 +93.00958 412070 +93.52097 236223 +97.02797 84433 "Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4" +99.53011 70571 +101.52764 74698 +104.00047 976893 +105.0209 690149 "Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" +105.99753 474886 +106.04075 69716 "Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3" +107.01794 269665 +109.1006 137269 "Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13" +110.04558 651494 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" +110.07068 76115 +111.11627 123377 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" +116.00039 107534 +117.00822 119898 +117.06925 157369 +119.03648 183176 "Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" +119.08498 199018 +123.06579 239874 +130.01602 627085 "Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True" +131.01115 366426 +132.03165 945436 "Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True" +133.01285 166104 +133.03499 108959 +134.02866 280418 +135.0658 145267 +136.06105 233412 +139.08002 182459 +142.9919 184538 +145.01421 638693 +146.022 171425 +147.01125 106950 +150.07671 78096 "Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09222 166058 +158.02193 850716 +159.02351 233090 +159.04242 82015 "Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True" +160.01897 356657 +164.09219 245467 +172.03751 1351730 +173.04529 1792233 +174.03455 653244 +175.04231 580003 +176.04572 108899 +180.12338 150248 +184.08728 126076 +188.0502 70002 +189.05804 95496 +198.05301 195391 "Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5" +200.06863 6802994 +201.07194 505458 +202.06563 2472036 +203.06898 254460 +214.08426 385837 "Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5" +215.0921 2052648 +216.09541 249078 +217.08914 867877 +218.09242 127146 + +NAME: Malathion +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1964.4 +PRECURSORMZ: 173.07994 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19O6PS2 +INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +71.01244 949595 "Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True" +73.06446 406093 "Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O" +74.98961 405308 "Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS" +78.99399 6488444 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" +86.98956 1106725 "Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS" +92.05718 395036 +93.0096 28995046 "Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" +94.01288 550290 +94.04093 6000624 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +94.91693 1833645 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" +94.97112 1435225 "Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" +95.0443 600275 +95.92477 780220 +99.00722 25639558 "Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3" +100.01504 2334958 +101.02289 1047346 "Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3" +102.98436 2181288 "Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S" +103.05376 1915079 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.02543 467681 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +110.96589 1406476 "Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" +114.98428 583805 "Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S" +117.01768 3906636 "Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4" +117.05673 3769636 "Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3" +117.06929 3204899 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +118.96133 423162 "Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2" +124.98147 38912148 "Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.9848 1129226 +126.03055 1468480 "Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False" +126.97726 3107877 +127.03834 23198548 "Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True" +128.04173 1850689 +128.9763 612134 "Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS" +131.01552 3167887 "Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True" +131.07236 808521 +132.02318 511895 +141.98419 482571 +142.99194 11322129 "Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS" +144.98772 452780 +145.04881 4884207 "Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True" +146.99254 2046919 "Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6" +156.95335 2536368 "Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" +157.96117 6822792 +158.96906 929890 "Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" +159.01022 1551232 +159.95696 622680 +171.02333 419486 "Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS" +173.07994 13637609 +174.08334 1086811 +182.96886 598669 +198.9637 433466 +210.96362 1968790 +226.9584 716342 +237.95076 480123 +254.95329 1116105 +255.99764 1089340 + +NAME: Metazachlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2036.8 +PRECURSORMZ: 277.09604 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16ClN3O +INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +77.03825 83458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.994 43233 +79.0539 359422 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +79.92526 59386 +81.04439 2074732 "Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True" +82.04771 103804 +85.02806 69847 +85.10082 50345 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.03585 56207 "Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O" +87.98786 43473 +90.04605 131126 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +94.04092 1950496 "Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.01237 131456 +95.04425 254982 +96.02018 58032 "Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO" +103.05378 165563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.04901 74534 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +107.04867 71737 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.04393 153397 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" +116.04897 59357 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" +117.05675 1349584 "Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06456 142923 "Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +121.06423 71163 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +122.9434 50925 +131.07236 142501 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" +132.08018 3016973 "Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" +133.05154 118774 "Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO" +133.07538 92732 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" +133.08795 3972914 "Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09575 1543144 +136.03865 93433 +141.06911 66256 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +149.0226 177833 +160.07489 836970 +166.04096 85970 "Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN" +167.08462 155907 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" +176.04465 108953 +185.10634 73311 +192.07568 255251 +194.05499 120887 +196.03276 144461 +200.87195 57736 +207.03139 174261 "Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True" +209.05917 1136614 +210.06252 466364 +211.05621 671226 +212.05963 87013 +228.11202 176700 "Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True" +229.11522 49165 +262.07315 59165 "Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True" + +NAME: Metolachlor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1956.2 +PRECURSORMZ: 238.09814 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H22ClNO2 +INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N +INCHI: +SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +77.03823 7776205 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.99399 3409464 +79.05389 3161294 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.03818 3284900 "Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +93.00963 12502377 "Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO" +94.04093 5696374 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +99.00722 11209307 +103.05376 6718184 "Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.06155 3642395 "Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.06941 3488756 "Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.05371 11983255 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.06147 3350137 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" +117.05673 19818100 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" +118.06454 11058257 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" +119.07243 5857706 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" +120.08022 5385364 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" +124.98149 17235604 "Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO" +127.03838 10888417 +128.06143 3198012 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" +130.06455 16430164 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" +131.07236 25081820 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False" +132.08014 15591055 "Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True" +133.08797 23631574 "Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09576 21821276 "Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True" +142.99196 4611110 "Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2" +144.08008 11162664 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" +145.08789 10172330 "Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N" +146.09567 35772320 "Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N" +147.09903 5613266 +158.09566 3414735 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" +160.11133 7963553 "Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True" +162.12685 314267296 +163.13014 38333436 +173.07993 5563966 +174.12685 3433206 +211.07481 14749272 "Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False" +213.07184 4670183 "Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2" +238.09814 132132456 "Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" +239.10146 18330366 +240.09514 43154992 +241.09845 5849990 + +NAME: Methyl parathion +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1890 +PRECURSORMZ: 262.99982 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10NO5PS +INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 79 +74.01473 230991 +75.02255 315655 +76.03039 331758 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0382 319276 "Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04604 417106 "Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +78.99396 10612297 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" +79.05383 211156 +79.9252 446140 +79.94762 348757 +80.04906 464179 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" +81.03311 189631 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" +81.0695 181383 "Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92317 241006 +81.98679 212042 "Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS" +89.03814 184886 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0538 230871 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.02522 448969 "Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" +93.00958 4055722 "Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" +93.06943 164593 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.94087 177298 +93.9632 180518 +94.97102 792717 +94.99454 402300 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +96.00234 1238172 "Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS" +97.02796 224921 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" +106.04081 581952 "Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O" +106.99446 653912 "Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S" +107.04861 940684 "Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.04383 605229 +109.00436 10640621 +110.00773 262928 +110.96584 456958 +111.04349 273021 "Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2" +121.01004 302545 "Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S" +121.06419 313519 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +122.94338 665434 "Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS" +123.04343 949427 "Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2" +124.02094 1268815 "Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS" +124.98142 15943677 +126.0305 542696 "Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3" +127.01478 13822841 "Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P" +128.01813 299160 +128.06134 276997 "Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP" +135.03081 179905 "Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5" +136.03859 1776318 "Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5" +136.99226 1875658 "Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S" +137.04639 307788 "Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5" +138.00006 694093 "Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS" +138.99362 579970 "Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P" +139.02045 284231 "Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS" +142.99187 2494520 +151.00775 245090 "Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S" +153.04117 1352222 +153.96277 199383 "Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S" +154.01694 599216 "Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S" +154.97055 971376 "Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS" +168.01041 418019 "Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S" +169.01825 200937 "Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S" +171.97325 637931 "Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S" +185.98869 203823 +199.95548 217680 +200.00957 1349822 +200.9762 313763 "Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True" +201.98372 373685 +207.03124 216437 "Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S" +215.99934 1138625 +217.00749 302137 "Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True" +217.97864 270690 +231.98158 532514 +233.02577 2283692 +234.02956 173590 +245.99713 5541160 +247.00496 836501 +247.99373 302399 +249.99196 246326 +261.99204 249212 "Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS" +262.99982 14290651 +264.00342 1173219 +264.99548 781108 + +NAME: Pendimethalin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2044.6 +PRECURSORMZ: 281.13574 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H19N3O4 +INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N +INCHI: +SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 86 +76.03043 841727 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +77.03824 8385225 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04609 3776124 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05389 4927148 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.04912 1489014 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" +81.04438 13552781 "Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2" +89.0382 3600019 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04605 3162845 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +94.04096 6714399 "Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04875 1341541 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04597 1278049 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05379 5557358 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.04903 5423590 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.06944 5863095 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06467 4673628 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.05991 2263036 "Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2" +108.04392 1045268 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" +115.05373 3185096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04897 4016377 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" +117.05676 13146897 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" +118.06457 12049122 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" +119.05984 10637376 "Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2" +120.04384 2487784 "Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO" +120.0802 4488359 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" +121.06427 2065418 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" +128.06146 1146492 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" +129.04413 1490980 "Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2" +130.06456 6187926 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" +131.05983 6593012 "Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2" +132.08018 27616614 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" +133.08797 27363510 "Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N" +134.09578 12807072 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" +135.05464 2498422 "Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O" +142.06447 1667280 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" +143.07228 2794658 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" +144.08011 5955085 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" +145.07535 6023043 "Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2" +146.08316 6449711 +147.05458 6371508 "Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False" +148.06232 2687785 +149.02258 1026894 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" +156.07999 1194232 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" +157.07527 1746552 "Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2" +158.09567 3225938 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" +159.0909 4006521 "Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2" +160.0749 9296888 "Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO" +161.07013 10423381 "Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O" +162.07793 21376598 "Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4" +163.04936 4904278 +164.05713 2665805 +171.09078 1416862 "Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2" +172.09851 3107982 "Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2" +173.10646 3473196 "Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2" +174.09047 7633312 "Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO" +175.08565 1938075 "Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O" +176.04465 1853751 "Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True" +176.05704 1059368 +177.06488 1960598 "Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2" +178.06032 1178244 "Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True" +179.06807 1612188 "Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False" +180.07582 1371853 +187.08554 854522 +188.1172 977302 "Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3" +189.07616 2423019 "Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2" +190.06014 1857547 "Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3" +191.06793 16507120 "Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3" +192.0757 9191118 "Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2" +193.07918 1631926 +194.05501 2362425 +202.09644 2545402 "Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O" +203.06805 988449 "Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3" +208.07066 16852952 "Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False" +209.05919 11820053 "Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4" +210.06245 1323357 +211.05626 3254151 +218.0914 1578222 "Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True" +219.09938 956473 "Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False" +220.10707 4627898 "Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True" +228.11204 1177836 "Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O" +234.08623 950909 "Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False" +236.10188 2805440 "Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False" +252.09671 72876288 "Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True" +253.10007 9300746 +254.10142 738944 +263.12518 1621080 +281.13574 2778753 "Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False" + +NAME: Phosmet +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2460.2 +PRECURSORMZ: 316.99213 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7NO4 +INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +76.03039 938223 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03818 1629764 +78.91741 417336 +78.99396 406285 +79.05384 448837 "Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +93.00958 2273096 +104.02512 1400371 +105.03298 1295700 "Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +124.94133 446127 +124.98142 449841 +130.02811 1679535 "Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True" +133.02771 3772589 +160.03839 32462268 +161.0417 3305389 +192.01024 413541 + +NAME: Terbufos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1748.9 +PRECURSORMZ: 288.04202 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H21O2PS3 +INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=S)(OCC)SCSC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 37 +78.96666 4765344 +79.94762 2117836 +80.95544 4358990 "Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS" +93.00956 10686891 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" +94.91688 2681445 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" +96.95028 68486008 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" +98.94604 3630837 +103.05706 6923557 +108.9866 12696377 +111.9195 3408562 +112.9273 3455122 "Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2" +113.93516 4909655 +114.96072 14302103 +121.04064 8319740 +124.98138 20664108 +126.97716 1323476 +128.9221 20953470 "Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2" +129.92996 2541324 +130.9378 6774726 "Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2" +141.96626 13020066 +142.93771 2560230 "Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2" +143.96205 1456564 +153.01244 16732426 +156.95322 4932592 +157.96104 3247980 +158.96884 4280730 +174.9095 22016342 "Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3" +176.90529 2880794 +184.98433 5459457 +185.99216 5506018 +186.94585 2200956 +186.99994 7364585 +202.94066 26631148 +204.93648 3519234 +230.97186 131917936 +231.976 6664243 +232.96759 17918554 + +NAME: Terbutylazine +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1758.8 +PRECURSORMZ: 229.10765 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16ClN5 +INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +71.06 2574508 +79.00536 1694110 "Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True" +83.05996 9996581 "Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +86.97405 2458024 "Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True" +90.01009 1268912 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" +91.00533 5081380 "Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True" +93.01916 4409833 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" +96.05514 11182075 "Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" +99.53018 7325372 +100.52873 2287886 +104.00047 17744846 +105.02094 1096196 "Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" +105.99753 5459552 +110.04558 6878760 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" +119.03646 6373704 "Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" +121.03348 2363708 +130.00345 1933466 +132.03163 15404442 +134.02866 4431906 +136.08624 7350887 "Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3" +137.06886 2657750 +138.07669 28113208 +139.08002 1546901 +145.01421 7832122 +146.022 2180159 +147.01122 2325250 +158.02191 12520288 +160.01894 3491026 +172.03749 22085118 +173.0453 46127464 +174.03453 15223663 +175.0423 14816009 +176.05003 2875172 +178.1077 3732423 +186.05302 2237421 +187.06079 2053570 +197.05772 1530968 "Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4" +212.06866 2628386 "Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5" +214.08423 106836840 +215.08742 10030403 +216.08122 33948564 +217.08455 3361684 +229.10765 13517656 +230.11087 1502857 +231.10472 4342840 + +NAME: Trifluralin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1666.2 +PRECURSORMZ: 335.10678 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H16F3N3O4 +INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +75.00368 1780017 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" +105.04421 6215666 "Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2" +123.00341 2359458 "Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2" +125.01909 4473420 "Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2" +126.01432 4692460 "Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N" +127.02215 3222447 "Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3" +130.06448 2068956 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" +131.00964 3356674 "Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3" +132.01743 1741102 "Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O" +133.02527 2678984 "Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3" +139.022 1886608 "Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3" +140.02988 4014939 "Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N" +141.02513 3384482 "Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2" +143.00952 3469162 "Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4" +144.01735 1725840 "Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O" +145.02516 9547131 "Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4" +146.02037 2666751 "Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4" +147.02826 1679734 "Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3" +148.03595 3371607 "Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4" +151.03455 2908135 "Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2" +152.02977 2116175 "Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N" +153.02501 3169999 "Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2" +158.02034 3426164 "Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4" +159.02812 8259080 "Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3" +160.03592 10879528 "Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4" +161.01994 2172381 "Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2" +166.04541 2846394 "Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N" +171.01547 3008391 "Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2" +172.03584 5619329 "Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4" +173.03111 4059855 "Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2" +174.01517 4747622 +176.03076 3080337 +185.04366 2044199 "Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3" +186.03886 6180188 "Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3" +187.04658 5412949 "Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2" +188.01807 7202588 "Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4" +189.02586 4436715 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" +190.03371 2237859 "Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4" +198.05138 4117907 "Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4" +199.04669 2982827 "Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2" +200.05443 2274018 "Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3" +201.02588 3991150 "Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2" +202.03369 9292457 "Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4" +206.02864 21375318 +207.03156 1787997 +212.06694 3459441 "Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4" +213.06227 3684944 "Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2" +214.07011 4170270 "Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2" +217.00812 2440330 +218.02858 2231219 "Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4" +219.02385 1693582 +231.02382 1947284 "Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2" +232.03162 6977626 "Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O" +234.01092 2792672 +248.02641 25813254 +249.02985 2369235 +260.06287 5448901 "Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True" +264.02127 164187104 +265.02472 14900002 +274.06201 4129358 +290.07318 19677018 +291.07675 2160552 +306.06787 107158808 +307.07153 12362124 +316.10846 6390679 +318.10409 7754021 + + +NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3206.1 +PRECURSORMZ: 722.44855 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Br7O +INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 186 +70.07772 97814 +73.04681 116850 +74.01511 420828 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +79.05424 181748 +79.92562 133326 +80.91579 82129 +81.06991 192909 +83.08553 141527 +91.05427 88543 +93.06995 111120 +94.04136 416238 +95.08556 398677 +97.10121 94033 +106.94914 79645 "Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br" +107.08553 124166 +109.10121 200782 +110.10902 60809 +117.92353 81325 +122.10895 71703 +123.1168 125852 +127.92551 61422 +129.92368 54293 +131.08554 52443 +133.01353 71766 +134.01504 140922 +135.02287 466521 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +135.06241 484390 +135.11681 123155 +136.03064 67494 +137.13246 72865 +138.91777 54909 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" +139.92558 450553 +140.93338 753189 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +141.92352 458999 +142.93137 694756 +146.42938 117810 +147.42844 220433 +148.42734 103981 +149.13245 53978 +151.92557 768733 +152.93333 481081 "Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br" +153.92346 759241 +154.93121 447086 +163.14807 140901 +177.16362 65573 +186.88763 192806 +187.38286 102904 +187.88654 198484 +188.88574 58292 +191.17931 387827 +192.18256 67413 +194.84384 106054 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" +196.84192 239398 +198.87511 86566 +199.8859 81764 +200.88492 242698 +201.88406 237955 +202.87112 70413 +212.9334 112619 "Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br" +213.94139 154689 +214.93123 251447 +215.9393 131389 +216.94693 96146 +218.84386 628373 "Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2" +219.21075 143519 +219.83386 107471 +220.84186 1180261 +221.84976 176861 +222.83977 603105 "Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O" +223.8475 66007 +225.34784 130038 +226.34676 452358 +227.34573 649654 +227.84738 80613 +228.34474 463156 +229.34352 91356 +230.84392 226748 "Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True" +231.85165 356952 +232.84189 445989 +233.84985 666500 +234.83978 233373 "Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O" +235.84786 340794 +239.84938 59582 +240.84813 219663 +241.847 312711 +242.84613 187070 +247.8468 93674 +249.84453 207846 +251.84241 99187 +278.8045 255831 +279.80344 1184491 +280.30508 129589 +280.80243 2298515 +281.05112 68726 +281.30402 280751 +281.80136 2242036 +282.30307 309057 +282.80032 1131433 +283.30206 137982 +283.79938 193191 +292.85962 632442 "Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2" +293.86298 62728 +294.85736 1246264 +295.85986 127518 +296.85544 602562 "Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O" +297.76215 56935 +297.85892 55342 +298.76974 183557 "Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3" +299.06158 96576 +299.76034 190050 +300.768 543008 +301.75815 154299 +302.76602 554040 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" +304.76364 177314 +309.76193 131906 +311.76013 398528 +313.75815 406842 +315.75616 118623 +321.86166 65378 +322.85196 120264 +323.86072 123406 +327.75513 197680 +329.75284 194351 +331.75076 62666 +340.77368 65778 +371.77737 64687 +372.76846 194956 +373.77566 229203 +374.78332 316834 +375.7738 243670 +376.68036 137927 "Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4" +376.78134 200844 +377.77222 85855 +378.67859 483836 +380.67654 768383 "Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O" +382.67444 475585 +384.6731 124007 +399.77286 312988 +401.77072 960695 +402.77405 138740 +403.76883 1086144 +404.77231 141772 +405.76651 436582 +408.6713 74051 +450.69574 161552 "Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4" +452.69418 615673 +453.69635 65848 +454.69214 964950 "Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O" +455.69608 120113 +456.69009 615646 +457.69345 73363 +458.6879 170862 +479.69876 211183 +480.68845 174936 +481.69681 768616 +482.68512 284477 +483.69464 1045053 +484.68134 245527 +485.69275 709496 +486.69647 69254 +487.69134 149664 +557.6106 539208 +558.61359 61518 +559.60846 2704436 +560.61188 330614 +561.60644 5115266 +562.60986 668100 +563.60431 4929560 +564.60785 647484 +565.6023 2279009 +566.60571 325662 +567.59992 438809 +568.60358 53864 +641.53796 132517 +643.53394 175512 +645.53296 127262 +717.44922 223563 +719.44641 679269 +720.44904 87077 +721.44446 1129900 +722.44855 136468 +723.4422 1052584 +724.44501 150739 +725.44025 608927 +726.44202 63366 +727.43866 150476 + + +NAME: 2-Chlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1463 +PRECURSORMZ: 188.0363 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H9Cl +INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +74.01419 533417 +75.02203 943321 +76.02983 2505350 +76.5315 346466 +77.03763 401633 +79.92464 297604 +81.92258 303472 +86.01405 423348 "Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2" +87.0219 741412 "Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3" +91.05313 282116 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" +94.04018 3602299 +98.01392 570231 +99.02173 528684 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" +102.04517 334781 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" +113.03716 330504 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +114.04501 269649 +125.03702 397016 "Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5" +126.04483 1534786 +127.05261 538298 "Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7" +149.02144 331854 +150.04451 2104637 +151.05228 3215919 "Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7" +152.06006 15521917 +153.06779 6803167 +154.07115 753818 +155.05835 304006 +169.06259 735672 +179.05808 862536 +187.02858 289154 "Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl" +188.03628 26481920 +189.03957 3423899 +190.0332 8676665 +191.03659 1108235 +281.04761 453836 + +NAME: 2,3-Dichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1668.2 +PRECURSORMZ: 221.9986 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8Cl2 +INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +71.08518 268962 +74.01475 590407 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02258 1681216 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03039 1078876 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03818 246443 +79.92522 393152 +80.00307 336619 +81.92318 472293 +84.98355 466105 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.10076 243229 +86.01467 616139 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02253 623974 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.52952 565085 +93.01086 2930400 +93.51254 337239 +94.00937 940022 +96.98356 243908 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01463 1002304 +99.02244 1019980 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.04589 264631 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" +111.02235 590826 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" +113.03796 346184 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" +122.0145 254173 +123.02226 320284 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +125.03793 442830 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +126.04575 1181286 +149.02257 556672 +150.04558 4093446 +151.05334 3083610 +152.06114 17103588 +153.0645 1867037 +169.06381 645588 +179.05934 791575 +186.02202 2239139 +187.02982 1409602 +188.01904 840718 +189.02684 410334 +207.03124 252990 +221.99858 24157000 +223.00188 2961819 +223.99553 15726746 +224.99886 1559392 +225.99255 2563470 + +NAME: 2,2',5-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1753.3 +PRECURSORMZ: 255.95943 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01473 698100 +75.02258 1941166 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +75.52422 192835 +79.92522 359834 +80.00307 279090 +81.92317 399081 +85.00689 447730 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01466 545204 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02254 452181 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +89.52946 220129 +92.00301 737016 +93.01086 3174334 +93.51252 391095 +94.00938 897673 +96.98351 471628 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01463 1174935 +99.02243 1175632 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.50992 414186 +108.98346 260083 "Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99125 1987762 +110.49288 372671 +110.98973 1500532 +111.02236 377739 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" +111.49136 237804 +111.98829 208536 +122.01444 458058 +123.02227 760680 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +124.03013 345115 +125.03793 528217 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +127.97947 415672 +128.97792 368087 +136.00671 185564 +149.03777 882586 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" +150.04553 5257708 +151.05328 2929650 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.05661 294128 +160.00652 342816 +169.06383 433735 +179.0593 542528 +184.00639 307333 +185.01408 353085 +186.022 17766624 +187.02533 2282768 +188.01901 5770607 +189.02237 683607 +219.98288 613893 +220.99075 8372300 +221.99403 1479334 +222.98776 5499068 +223.99107 755122 +224.98479 904449 +255.95943 13463077 +256.96277 1702580 +257.95645 12969940 +258.95987 1639102 +259.95346 4283280 +260.95688 517672 +261.95062 448898 + +NAME: 2,4',5-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1846.2 +PRECURSORMZ: 255.9595 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +74.01473 800654 +75.02258 1978542 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +79.92521 332985 +80.00304 261413 +81.92317 358491 +85.00687 349108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01469 555181 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02253 477938 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00301 865518 +93.01085 2979146 +93.51255 333073 +94.00935 898327 +96.9835 483511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01463 1144045 +99.02244 1102183 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.5099 439622 +108.98335 257970 +109.99123 1988575 +110.4929 367927 +110.98973 1561575 +122.01446 377925 +123.02228 703266 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +124.03014 373989 +125.03794 507334 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" +127.97944 483873 +128.97795 511451 +136.00678 250303 +150.04555 5197884 +151.05333 2833962 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" +152.05667 265904 +160.00655 428044 +169.06383 405328 +179.0594 535093 +184.00639 364102 +185.01428 486235 +186.022 14344904 +187.02531 1947410 +188.019 4637896 +189.02234 578939 +219.98291 929371 +220.99095 630096 "Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98 631869 +222.9881 386702 +255.95947 24666394 +256.9628 3082541 +257.95642 24245546 +258.95981 3165135 +259.95346 7930494 +260.95685 878036 +261.95056 901455 + +NAME: 2,2',3,5'-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1962.9 +PRECURSORMZ: 289.92108 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 81 +73.51101 142303 +74.01492 724524 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02277 818142 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +79.92543 209273 +83.97596 254436 +85.0071 520754 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01489 383943 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02274 339438 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00324 2230809 +92.50491 374855 +93.0018 790784 +96.98377 550081 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01488 1229319 +99.0227 992753 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51019 278562 +107.97586 168416 +108.98372 719188 "Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99153 3239478 +110.49319 399941 +110.99003 1828994 +111.02264 227780 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +111.49168 254298 +111.98856 315403 +120.96438 189954 +121.0645 202745 +122.01477 634872 +123.02258 932459 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03044 320062 +126.97197 1014482 +127.4759 282399 +127.97049 972350 +128.47436 331124 +128.96898 363425 +132.98355 198505 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.99139 172276 +135.0226 259461 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +144.96024 481200 "Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.95876 597010 +146.01471 200768 +146.95718 364240 +147.02243 623489 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03024 334496 +149.03812 727570 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04593 3986756 +151.04927 446630 +158.99902 215793 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" +160.00693 156295 +169.96794 193315 +182.99895 167833 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" +184.00685 1861817 +185.0146 1289750 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" +186.00389 740871 +187.01161 383634 +193.96785 254275 +195.96487 148442 +203.02521 299804 +207.03175 238738 +213.02081 359956 +218.97575 171398 "Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" +219.98349 14036612 +220.98682 1925087 +221.98047 8963622 +222.98381 1199525 +223.97754 1563322 +224.98106 153684 +253.94441 351172 +254.95229 7903185 "Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.95554 1315954 +256.94931 7101440 +257.95252 1068678 +258.94644 2237486 +259.9494 226019 +260.94354 183502 +289.92108 10979791 "Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92441 1450023 +291.91809 13897702 +292.92145 1823634 +293.9151 6759612 +294.91834 906188 +295.91202 1424174 +296.91538 172025 + +NAME: 2,3',4,4'-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2053 +PRECURSORMZ: 289.92032 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 63 +74.01472 759782 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02257 815961 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +79.92521 501562 +81.92316 550676 +83.97572 272618 +84.98354 480060 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.01467 488527 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02251 331956 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00299 2372045 +92.50468 352514 +93.00156 798398 +96.98348 504122 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01462 1119916 +99.02242 1043145 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" +108.98341 718757 +109.99123 3077997 +110.49287 384053 +110.98972 1869323 +111.98826 300586 +122.01444 531434 +123.02226 799142 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +124.03014 276124 +126.97161 1067457 +127.47557 371123 +127.97012 1056140 +128.47406 342455 +128.96864 347338 +135.02228 288019 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" +144.95984 505584 +145.95836 567832 +146.95686 415182 +147.02208 653545 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +148.02983 345861 +149.03774 1235591 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" +150.04553 3486860 +151.04884 390748 +169.9675 466282 +171.96455 294304 +184.00636 2128566 +185.01421 1194212 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" +186.00339 819294 +187.01115 359814 +193.96738 260768 +203.02473 269819 +207.0312 260920 +213.02023 328273 +219.98288 11055293 +220.98624 1584601 +221.97989 7185202 +222.98323 912111 +223.97691 1194712 +253.94373 568979 +254.9521 348957 +255.94086 582666 +256.94925 351922 +289.92032 19992814 +290.92371 2571285 +291.9173 25831694 +292.92059 3338852 +293.91428 12615353 +294.91745 1666443 +295.91119 2720361 +296.91449 362984 + +NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2394.2 +PRECURSORMZ: 391.80286 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 128 +72.08852 201930 +73.02805 284941 +79.92522 438784 +83.97569 286591 +85.02804 322933 +85.10076 554299 +86.01465 238814 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98734 320235 +90.49128 431437 +90.99515 301618 +91.48975 134384 +94.96787 248983 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97566 139345 +97.00676 191623 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" +98.01463 413426 +99.04359 227869 +100.05137 255527 +106.94436 240643 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.47171 227653 +107.97553 735283 +108.47022 453778 +108.94153 405658 +109.00674 398084 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" +110.01454 398296 +112.0468 281458 +113.0227 842636 +117.93652 136773 +119.97539 334281 +120.96419 262408 +122.01441 430775 +125.45991 299064 +125.96382 1815793 +126.45847 343328 +126.96233 1794529 +127.46404 139906 +127.96084 532651 +130.94418 205038 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97543 708965 +132.94127 342007 +133.01283 211407 +133.97247 221444 +142.9442 838819 +143.44818 194114 +143.94269 1105827 +143.97528 306172 +144.44701 199003 +144.94116 714365 +144.98323 174661 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +146.01428 272123 +148.0677 169500 +155.97513 226418 +157.12132 269727 +160.93242 2341094 +161.43411 328237 +161.93092 3752989 +162.43269 356110 +162.92943 2379199 +163.43108 162382 +163.92793 835256 +166.94411 154478 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" +178.4169 208524 +178.91133 306372 +179.41559 281967 +179.9098 265698 +179.97514 247666 +180.41417 264679 +180.98315 375808 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" +181.41223 152005 +181.99069 190295 +183.98775 272950 +191.95164 200456 +195.90106 459831 +196.89958 890917 +197.40108 145045 +197.8981 916404 +198.8965 361394 +199.89504 144184 +207.03114 369551 +214.92053 153457 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" +215.95163 695389 +216.95967 743588 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" +217.9487 542218 +218.95664 418495 +219.94554 128950 +239.88622 145745 +250.92084 130193 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" +251.92813 4029834 +252.93138 746400 +253.92514 3919401 +254.92844 513169 +255.92226 1258472 +256.92569 153931 +261.88882 150043 +263.88599 175484 +273.84711 130049 +285.8891 606047 +286.89694 878212 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" +287.88602 755911 +288.8941 632162 +290.89102 486742 +321.86533 7858769 +322.86871 988244 +323.8623 12660539 +324.86554 1657437 +325.85934 7296839 +326.86261 995616 +327.85635 2465626 +328.85919 319403 +329.85333 388814 +356.83404 2286722 +357.83737 447865 +358.83102 5390310 +359.83414 657417 +360.82806 4199480 +361.83139 569049 +362.82504 1804370 +364.82205 417081 +391.80286 5619000 +392.80615 752533 +393.79974 12035656 +394.80307 1579663 +395.79675 11249869 +396.80011 1465218 +397.79373 6257266 +398.79715 768263 +399.7908 1981634 +400.79437 286563 +401.78775 270552 + +NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2386 +PRECURSORMZ: 391.80396 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 130 +73.0071 322859 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +79.92542 269887 +81.92338 222556 +83.97598 291019 +85.00708 309259 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01491 210657 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98759 309280 +90.49154 467081 +90.98609 310809 +91.49001 166132 +95.97588 238066 +97.007 206689 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01488 409554 +106.94881 215407 +107.47194 229112 +107.97583 693109 +108.47972 444869 +108.94675 407505 +109.00702 687480 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47822 152576 +110.0148 418597 +117.93694 132204 +119.97583 207410 +119.99907 358333 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00685 210373 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +121.06448 190714 +122.01478 383444 +125.46022 311765 +125.96413 1644150 +126.45875 511513 +126.96263 1563124 +127.46429 300072 +127.96116 494481 +130.94469 187478 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97577 681470 +132.98355 377368 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97276 243641 +141.93675 129882 +142.9446 857434 "Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.44617 151943 +143.9431 1166942 +143.97571 250298 +144.44754 197081 +144.94161 670219 +144.98344 206781 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +145.9402 127152 +146.01463 732448 +147.02251 282721 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97563 229639 +156.98332 152240 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" +160.93283 2120012 +161.43451 302834 +161.93132 3607542 +162.433 504291 +162.92986 2364636 +163.43146 293961 +163.92834 698342 +166.94434 157021 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" +167.95226 159201 +178.41724 276576 +178.91167 204437 +179.41571 525479 +179.91028 272021 +179.97551 511349 +180.41423 442897 +180.90883 140345 +180.98338 336475 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" +181.4128 182238 +181.99114 883569 +182.99475 206876 +183.9882 245579 +191.95219 229482 +195.90166 330376 +196.90008 865800 +197.89862 786174 +198.89722 395973 +204.91814 144351 +207.03175 128561 +215.95221 617511 +216.9602 670313 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94925 517172 +218.95732 388346 +237.88977 156343 +239.8869 234757 +250.92111 223913 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" +251.92879 3606480 +252.93208 664077 +253.92581 3583471 +254.92909 529093 +255.92285 1150412 +256.92602 127619 +257.91977 140850 +261.88986 171743 +263.88681 207125 +273.84808 142436 +285.88965 527571 +286.8978 777748 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" +287.88681 744102 +288.89487 1070358 +289.88385 449680 +290.89194 523126 +321.86618 7563085 +322.86945 1031354 +323.86316 11917516 +324.86649 1582183 +325.86017 7669694 +326.86356 978237 +327.85718 2445558 +328.86056 317015 +329.85431 396702 +356.83499 1937815 "Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.83844 332845 +358.83197 3880408 +359.83496 541034 +360.82898 2982702 +361.83206 372277 +362.82605 1303304 +363.82907 165468 +364.82309 263167 +391.80396 5824881 "Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False" +392.80719 723496 +393.80078 12521001 +394.80411 1621834 +395.79773 12232942 +396.80115 1525921 +397.79477 6339693 +398.79822 844384 +399.79184 2041010 +400.79514 256252 +401.78888 370388 + +NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2566.5 +PRECURSORMZ: 391.80292 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 135 +73.00691 285267 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +79.92522 497008 +81.92317 516408 +83.97575 288023 +85.00684 285638 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10076 134374 +86.01466 194660 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98741 284526 +90.49126 377427 +90.9952 250310 +91.48982 125661 +94.9679 142108 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.93875 225991 +95.97567 213671 +97.00681 221938 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01462 471174 +106.94443 182861 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.47167 226465 +107.97554 686943 +108.47949 358627 +108.94646 356383 +109.00666 586188 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" +109.47804 147677 +110.01463 341701 +117.93654 157827 +119.97557 238164 +119.99886 384766 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" +120.96418 270175 +121.06416 217775 +122.01444 268954 +125.4599 317580 +125.96382 1576365 +126.45844 492161 +126.96232 1517364 +127.46398 216351 +127.96082 457288 +130.94432 200222 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97543 588981 +132.98322 364435 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.97252 197949 +141.93651 153522 +142.94424 833115 +143.44859 137054 +143.94273 1171918 +143.99861 257093 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" +144.44708 188747 +144.94128 705742 +144.98306 185243 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +146.0143 596260 +147.02203 225600 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +155.97522 253374 +160.93245 2127845 +161.43413 288869 +161.93094 3497294 +162.43262 466618 +162.92946 2147841 +163.43115 252270 +163.92796 699227 +166.94392 145780 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" +167.95177 145200 +168.94113 128564 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" +177.91284 179671 +178.41687 274452 +178.91139 329712 +179.41536 547349 +179.90987 334507 +179.9751 195487 +180.41382 470378 +180.91539 196699 +180.9829 323758 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" +181.41242 191591 +181.99069 829816 +182.994 197392 +183.98782 231997 +191.95175 154556 +195.90112 256019 +196.89958 540221 +197.89806 580010 +198.89671 270318 +202.92042 128796 "Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3" +204.91768 172384 +207.0312 346214 +215.95164 574232 +216.95966 592125 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" +217.94862 432398 +218.95662 367994 +227.90952 123415 +237.88928 166834 +239.88612 210911 +250.92027 234171 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" +251.92819 3513595 +252.9174 221565 +252.9314 672425 +253.92517 3514910 +254.92836 480036 +255.92226 1106102 +256.92557 137168 +257.91962 137723 +263.88614 130720 +285.88907 579949 +286.89712 760995 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" +287.88605 807234 +288.8941 1029028 +289.88324 477468 +290.89124 507395 +292.8887 133057 +321.86536 7165677 +322.86859 965330 +323.86233 11521823 +324.86566 1547131 +325.85938 7550562 +326.86258 955355 +327.85648 2431073 +328.85962 307140 +329.85358 419027 +356.83408 2666135 +357.83777 425679 +358.83108 5071238 +359.8342 719705 +360.82809 3990439 +361.83142 543467 +362.82513 1685743 +363.82831 189526 +364.82193 409632 +391.80292 4714843 +392.80634 602778 +393.7998 10722646 +394.8031 1361180 +395.79675 10228078 +396.80014 1286333 +397.79379 5417086 +398.79718 701478 +399.79077 1692480 +400.7944 230267 +401.78772 325897 + +NAME: 2,2',3,4,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2162.5 +PRECURSORMZ: 323.88104 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 87 +73.00693 288512 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51082 211726 +74.01473 533337 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +79.92521 495254 +81.92317 528167 +83.97574 334995 +85.00687 404530 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01468 409701 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.9952 201768 +91.49911 286862 +92.003 1452287 +92.50466 243689 +93.00156 436619 +95.93874 169041 +96.98353 394610 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01463 967709 +99.02245 577212 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97557 357095 +108.98344 1991867 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.48507 269460 +109.98193 1378067 +110.01456 272165 +110.98045 389494 +119.99891 200158 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" +120.96412 187519 +121.06417 168772 +122.01445 656789 +123.02225 538568 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +126.97162 3407082 +127.47333 430775 +127.97013 3162041 +128.47182 383504 +128.96864 949516 +131.97545 250042 +132.9832 330180 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.99106 199168 +134.98027 203949 +143.95203 566561 +144.45606 266760 +144.95056 771588 +145.45454 367567 +145.94902 360253 +146.0143 374219 +147.0221 587840 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +148.02991 516182 +149.03777 770669 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" +157.99084 230487 +161.94029 344433 +162.93877 573238 +163.93726 345675 +169.96738 190541 +181.99077 246401 +182.99858 680355 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" +184.00635 3980850 +185.00969 708350 +186.0034 1203015 +207.03125 267516 +217.9673 1230072 +218.97533 932142 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" +219.96436 912973 +220.97232 560125 +221.96166 181287 +246.98131 212844 +253.94379 12028852 +254.94708 1628610 +255.9408 11769573 +256.94415 1542635 +257.93787 3838435 +258.94125 442087 +259.93503 420503 +287.90469 198347 +288.91254 4963937 +289.91559 883121 +290.90948 6468896 +291.91269 899010 +292.90656 3141644 +293.90997 376356 +294.90353 673379 +323.88104 10230728 +324.88437 1268942 +325.87805 16493268 +326.88138 2086246 +327.87503 10541702 +328.87842 1348128 +329.87207 3328237 +330.87537 422695 +331.86911 561052 + +NAME: 2,3,3',4',6-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2184 +PRECURSORMZ: 323.88104 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +74.01472 297944 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +81.92318 591579 +83.97573 330814 +85.00685 329783 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10077 297637 +86.01466 384302 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.4991 360130 +92.00301 940442 +93.00157 485347 +96.98351 372424 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01463 928159 +99.02244 567877 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97559 341825 +108.98342 1895866 "Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.4851 319114 +109.98194 1295246 +110.01456 271803 +110.98042 297727 +122.01444 594083 +122.94332 521402 +123.02226 551919 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +126.97163 2962211 +127.47337 441108 +127.97013 2826203 +128.47174 367341 +128.96863 650669 +132.98328 402256 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +143.95206 423092 +144.45615 288851 +144.95053 901228 +146.01433 614231 +147.02212 649383 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +148.02991 523070 +149.0377 814818 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" +161.94034 338904 +162.9388 503495 +163.93732 385350 +181.99072 361856 +182.9986 689003 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" +184.00636 3762311 +185.00977 703076 +186.00337 1203042 +203.92836 268284 +217.96728 1412510 +218.97531 891473 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" +219.96431 931222 +220.97235 476116 +253.94379 10444564 +254.9471 1250696 +255.94078 10392588 +256.94412 1338255 +257.93784 3296509 +258.94122 443299 +259.93497 326939 +287.9046 334309 +288.9126 599918 "Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.90182 489206 +290.9097 597380 +292.90659 408251 +323.88104 15926354 +324.8844 2031161 +325.87805 25273288 +326.88138 3258012 +327.875 14903004 +328.87833 2057742 +329.87198 4895958 +330.87543 513702 +331.86902 709279 + +NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2778.4 +PRECURSORMZ: 459.7247 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl9 +INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 181 +79.92521 395408 +81.92316 403842 +83.99908 150977 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" +89.98736 596196 +90.98586 166927 +94.96783 237907 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.93873 203209 +95.96635 185941 +96.99328 142058 +106.96774 443699 "Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl" +107.47163 451083 +107.97551 562328 +108.47012 231484 +108.94653 78339 +109.00679 235290 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +117.93656 279233 +118.96775 133263 "Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl" +119.9336 435798 +119.99883 252390 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" +124.45209 174261 +124.94132 365189 +125.45062 184586 +125.95449 322200 +126.44919 83605 +126.95303 113538 +129.93651 134921 +130.93501 146374 +130.94429 84083 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97539 487774 +133.01286 166288 +133.97243 87407 +140.90508 119560 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +141.93642 477872 +142.44032 487362 +142.93497 353197 +142.96768 491101 "Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl" +143.43881 655979 +143.93338 479203 +143.99867 764596 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" +144.43735 294684 +144.94147 96062 +145.00653 232472 "Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H" +153.9362 92486 +155.97525 210688 +159.42072 113236 +159.92461 1191481 +160.41928 313193 +160.92313 2059009 +161.42488 365850 +161.92166 1297776 +162.4234 182401 +162.92013 436405 +163.91864 76515 +165.93625 279391 +166.90208 149261 +167.93326 243128 +168.92986 83751 +176.90504 216033 +177.4092 119729 +177.90356 413679 +178.40742 262010 +178.90202 378217 +179.40619 209122 +179.90057 231359 +179.97505 825936 +180.40469 88201 +180.97873 99610 +181.97214 189775 +189.93607 161418 +190.99998 92151 +191.93309 116167 +194.89326 1358496 +195.39479 164963 +195.89175 3035174 +196.39339 405196 +196.89026 2992800 +197.39191 384421 +197.88876 1511830 +198.39038 208587 +198.88725 507792 +201.91264 138934 +203.90984 101011 +207.03124 427451 +212.37762 182273 +213.37613 411082 +213.87074 125398 +213.93594 251077 +214.37466 514996 +214.94398 208662 "Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2" +215.37314 311743 +215.93321 144659 +216.3718 128948 +216.94086 129092 +225.91258 122939 +227.9097 125494 +229.86206 264684 +230.8605 672488 +231.3622 83814 +231.85899 852390 +232.36073 100055 +232.85762 677723 +233.35907 93624 +233.85597 312405 +234.85461 93871 +236.88147 84980 "Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4" +238.87842 111792 +248.88124 124967 "Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4" +249.91249 1256334 +250.91571 324066 +251.90955 1262636 +252.91272 214829 +253.90642 382114 +261.87048 96515 +271.85025 81517 +272.88098 134276 "Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4" +273.84698 127246 +274.87854 138663 +275.84421 107174 +281.04974 84050 +283.87344 233812 +284.88138 454883 "Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4" +285.87042 329007 +286.87833 570607 +287.86795 202522 +288.87555 277174 +295.85022 79053 +297.8468 115259 +299.84402 77389 +319.84967 2687634 +320.85297 405310 +321.84674 4375286 +322.84992 620271 +323.84375 2861986 +324.84692 377361 +325.84079 936181 +326.84433 124407 +327.83814 165835 +353.81024 98094 +354.81815 506539 "Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6" +355.80759 258985 +356.8154 972586 +357.81879 295314 +358.8125 786216 +359.8175 191268 +360.80966 338512 +362.80679 84819 +389.7872 2995297 +390.7905 389706 +391.78421 6729092 +392.78748 895309 +393.7811 6382146 +394.78433 803429 +395.77811 3370432 +396.78156 446649 +397.77512 1075972 +398.77896 133972 +399.77212 205366 +424.75592 1107369 +425.75916 170654 +426.75262 2851357 +427.75668 418277 +428.74972 3175617 +429.75369 462939 +430.74664 2026972 +431.75064 277446 +432.74359 833024 +433.74704 111993 +434.73996 205660 +459.7247 2095029 "Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False" +460.72781 268097 +461.72162 5972664 +462.72501 762190 +463.71823 7586878 +464.72159 965879 +465.71521 5567532 +466.71857 694389 +467.71216 2671020 +468.71552 345326 +469.70929 841394 +470.71298 101467 +471.70606 147213 + +NAME: 2,2',3,5,5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2211.2 +PRECURSORMZ: 357.84189 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 112 +73.00692 366858 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5108 203769 +74.01473 234622 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +79.92521 534792 +81.92317 576629 +83.97575 269067 +85.00686 377975 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01465 270486 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49132 334358 +90.99519 297204 +91.49898 275205 +95.93881 223453 +97.00674 259553 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" +98.01462 726301 +99.02241 149691 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" +107.97556 529962 +108.47948 276682 +108.98341 2120905 +109.48506 367643 +109.98193 1358503 +110.98039 274896 +119.97553 322065 +120.96414 233298 +121.06416 226840 +122.01446 650549 +122.94332 194606 +123.0222 192029 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +125.96381 1099548 +126.46543 276276 +126.96233 1080604 +127.46389 234522 +127.96082 294848 +130.9444 142052 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97543 524536 +132.98334 407382 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.97246 207550 +134.98021 167714 +142.94417 171968 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" +143.95206 3021386 +144.45366 375907 +144.95053 3823782 +144.98335 172699 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +145.45221 459665 +145.94904 2259452 +146.01425 553899 +146.45067 221012 +146.9475 356243 +147.02211 857807 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +148.02989 470858 +155.9752 211385 +156.98306 143788 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" +157.99077 172701 +160.9324 282304 +161.43672 145659 +161.93092 461620 +162.4352 253028 +162.92949 305781 +163.43347 167863 +168.9829 160825 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +178.92065 554014 +179.91916 954264 +180.91769 955735 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" +180.98297 205165 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" +181.91608 313707 +181.99071 620936 +182.91457 146813 +182.9985 912816 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" +183.98779 297581 +184.99564 213146 +191.95186 173266 +193.94873 149610 +207.03122 311348 +215.95171 155449 +216.95944 417154 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" +217.96727 4129540 +218.97058 734581 +219.96431 2595534 +220.96764 356817 +221.96133 476354 +251.92815 747483 +252.93613 890020 "Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3" +253.92519 782382 +254.93326 824423 +255.92224 316961 +256.93048 279634 +287.90463 9516322 +288.90793 1272921 +289.90164 12342542 +290.90494 1550773 +291.89871 5913194 +292.90207 742783 +293.89581 1331757 +294.89877 170673 +322.87314 4936366 +323.87656 727585 +324.87021 7911468 +325.87341 1050921 +326.86722 4986988 +327.87039 626498 +328.86423 1605295 +329.86758 212505 +330.86139 280175 +357.84189 7209536 +358.84522 948403 +359.83887 13922027 +360.84226 1740135 +361.83588 10802318 +362.83929 1433729 +363.83289 4586166 +364.83618 583036 +365.82962 1102826 +366.83286 143331 + +NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2592.5 +PRECURSORMZ: 421.81342 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H5Cl7O +INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 187 +79.92521 466680 +81.06949 126794 +81.92316 464785 +83.98739 443558 +84.98585 141454 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" +85.00687 261649 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.96282 166553 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +88.96793 124203 +89.98735 219320 +94.96783 167329 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.93877 124939 +95.97568 113926 +96.98354 174451 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.0146 117270 +101.47178 196291 +102.47023 109670 +107.97557 263996 +108.94155 253563 +109.00678 427249 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.01459 153807 +116.90531 128592 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" +118.90231 266580 +118.94846 132139 +119.45989 276925 +119.97553 380947 +120.45847 273020 +120.96413 126856 +121.06416 138238 +122.01447 120226 +125.4599 124194 +125.96381 142151 +126.45842 130955 +126.96229 140296 +129.93645 134215 +130.94431 192734 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97545 519321 +132.94133 134010 +133.00659 344321 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" +133.97238 99972 +134.01445 299884 +136.94426 324794 +137.43898 141555 +137.94281 422895 +138.94127 181386 +140.90524 315576 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +141.9364 99857 +142.9442 717420 +143.94275 661787 +143.97536 222219 +144.94118 405295 +144.98312 146302 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +146.01428 266795 +154.42856 503919 +154.94395 191759 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" +155.42703 701969 +155.92868 101906 +155.97514 221272 +156.42561 487210 +156.94109 165437 +157.42419 141427 +166.90218 146978 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" +167.97522 171314 +168.98294 432851 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +169.972 102153 +170.9799 118926 +177.91269 138705 +178.91147 288719 +178.96346 117308 +179.90984 158881 +179.97502 152113 +181.99083 101348 +202.9438 188321 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" +203.95177 171723 +204.94106 190207 "Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3" +205.94876 130244 +207.03122 303864 +211.90471 216208 +212.90338 172974 "Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3" +213.90157 102315 +214.92055 302320 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" +215.95154 263235 +216.91763 319001 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" +217.94868 229996 +218.91466 103063 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" +238.92033 2331886 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" +239.92345 334316 +240.91734 2215101 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" +241.92035 272711 +242.91443 674768 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" +249.88925 106587 +250.92036 180490 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" +251.85886 119130 +251.92824 568780 +252.9174 165025 "Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4" +253.92517 564352 +255.92246 212447 +260.8396 101721 "Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6" +263.88599 102676 +272.88135 244329 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" +273.88922 807022 +274.87857 407383 "Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5" +275.88614 1076744 +276.87588 154605 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" +277.88324 471921 +284.85788 255674 "Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5" +285.88907 490486 +286.85492 481886 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" +287.88599 827129 +288.85214 419751 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" +289.88309 476430 +290.849 186161 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" +291.88028 152232 +301.884 194652 +303.88101 264342 +305.87769 119943 +308.85764 3794673 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" +309.86099 529643 +310.85471 6249868 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" +311.858 822081 +312.85172 3994645 "Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O" +313.85495 463850 +314.84872 1296956 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" +315.85181 145959 +316.84576 218757 +318.81848 135574 "Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6" +320.8154 405772 "Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7" +321.86517 326852 +322.81259 353096 "Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O" +322.85446 133754 "Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6" +323.86243 531808 +324.80963 217785 "Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O" +324.85165 124531 "Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O" +325.85928 329324 +327.85693 139673 +336.85239 523763 "Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O" +338.84936 856251 "Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O" +339.85159 109741 +340.8464 513497 +342.81848 578622 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" +344.81543 756640 "Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7" +345.82156 139169 +346.81241 677801 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" +347.82037 121522 +348.80963 286568 "Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O" +351.87555 193345 +353.87262 328750 +355.82599 425152 +357.82318 418476 +359.82004 299703 +361.81699 129467 +371.82101 143538 +373.81799 375845 +375.83383 440760 +377.83069 235386 +378.79501 3079515 "Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7" +379.79822 406023 +380.79205 6835458 +381.79535 801368 +382.789 6705656 "Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O" +383.79233 785784 +384.7861 3510612 +385.78943 407994 +386.78311 1116363 +387.7865 152032 +388.78021 213314 +388.84097 198012 +390.83865 156569 +406.78989 1208566 +407.79291 141602 +408.7869 2694138 +409.7905 348952 +410.78394 2583766 +411.78744 314966 +412.78107 1325370 +413.78442 168994 +414.77802 404228 +421.81342 4294546 "Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False" +422.81677 590574 +423.81036 9957727 +424.81369 1233446 +425.80731 9539148 +426.81036 1255016 +427.80392 4945008 +428.80753 601277 +429.80087 1526212 +430.80423 214489 +431.79828 267497 + +NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2492.5 +PRECURSORMZ: 387.85245 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H6Cl6O +INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 192 +71.98742 207622 +73.00694 245383 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01474 132408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +79.92522 407626 +80.91537 113676 +81.92316 414761 +82.94455 171355 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.98745 411995 +84.4913 272949 +84.9416 179158 +85.00687 527479 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.4898 119582 +86.01466 398137 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +86.96284 124531 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +87.02247 136166 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.96786 119705 +90.49126 126706 +95.97559 276296 +96.98353 363726 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01465 469198 +98.98055 200702 +101.97559 148773 +102.47958 203389 +102.98348 303064 +103.48734 309556 +104.02512 171683 "Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O" +104.06152 113586 +104.4859 126003 +106.94447 469467 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.97558 349369 +108.94152 789123 +109.00678 479006 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.01459 504490 +111.02237 157239 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" +116.98089 121272 +117.97929 124483 +119.45998 132624 +119.96385 717444 +120.4678 588621 +120.98331 709042 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" +121.06419 405489 +121.46629 527546 +121.96088 241931 +122.0144 457803 +122.46478 141843 +122.94335 160832 +122.96205 172253 +122.98034 143296 +125.96374 297111 +126.96231 307033 +128.00163 121592 +130.94434 333713 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97546 350428 +132.94128 576031 +132.98335 330075 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.96124 184311 +134.01442 497586 +134.96907 436644 +135.02217 757577 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" +135.96754 261658 +136.96608 131035 +137.0379 175924 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" +137.44818 617690 +137.94984 121094 +138.4467 756716 +139.44522 363634 +140.90514 174778 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.9442 282616 +143.97537 340406 +144.98311 491938 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +146.01428 334319 +146.98018 208870 +154.94409 162607 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" +156.94109 180348 +161.93094 162509 +168.98297 410298 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +169.99086 241283 +170.97995 161545 "Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2" +170.99861 884778 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" +171.95076 226019 +172.00641 204589 +172.9956 236875 +180.95961 282475 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" +181.99075 270718 +182.95665 221769 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" +183.98775 120439 +194.9243 125602 +195.92281 112990 +202.94406 164930 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" +203.92859 177495 +204.95949 2197636 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" +205.96745 670782 +206.95656 1908766 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" +207.0312 210987 +207.96481 410390 +208.97218 558113 +209.01042 521069 +214.92053 374845 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" +215.95164 190979 +216.9175 522679 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" +217.96735 604025 +218.91452 257560 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" +219.96451 381385 +238.92035 480287 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" +239.92827 868743 +240.93619 1560404 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" +241.9254 932126 +242.93323 1225045 "Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4" +243.92235 370435 +244.93034 352471 +250.89694 280960 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +251.8862 115947 +251.92815 634359 +252.89397 450219 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" +253.92523 696545 +254.89102 238304 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" +255.92253 292267 +263.88614 125126 +267.92306 214288 +268.93112 159806 +269.93875 2802249 +270.9419 516880 +271.93579 2531134 +272.93906 383262 +273.93292 894381 +274.89697 4358276 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" +275.90008 696328 +276.89392 5671406 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" +277.89719 720278 +278.89093 2946984 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" +279.89426 332677 +280.88797 739435 +284.85785 678811 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" +286.85492 1184810 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" +287.90478 640103 +288.85196 848418 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" +288.8941 135665 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" +289.90167 772281 +290.84897 328944 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" +291.8988 312870 +302.89163 674714 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" +303.89996 479219 +304.88864 1267448 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" +305.89676 644932 +306.90472 909112 +307.8938 354328 +308.85757 946075 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" +309.86645 238048 +310.8548 1013742 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" +311.86322 270824 +312.85181 687625 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" +313.86008 178126 +314.84885 218877 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" +317.91495 202481 +319.91186 230114 +321.86533 361231 +323.86249 400093 +325.8595 277704 +337.86005 154868 +339.87579 3224567 +340.87924 446891 +341.87283 4805152 +342.87631 664214 +343.86981 3054677 +344.83408 3904686 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" +345.86685 1376137 +346.83106 6921278 +347.8345 889263 +348.82809 5325698 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" +349.83145 618122 +350.8251 2257997 +351.82819 276279 +352.82224 525664 +372.82886 3642886 +373.83234 431901 +374.82593 6866244 +375.82928 882477 +376.82294 5340202 +377.82629 680417 +378.81988 2300421 +379.82306 291554 +380.81702 531101 +387.85245 5627412 +388.85584 783457 +389.84943 10861496 +390.85275 1470425 +391.84644 8457637 +392.84985 1164699 +393.84323 3586330 +394.84653 524131 +395.8403 860545 +396.84418 111222 + +NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2554.1 +PRECURSORMZ: 387.85245 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H6Cl6O +INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 164 +79.92521 408303 +81.92316 463191 +82.94454 124703 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.98741 339172 +84.4913 178071 +84.9859 162438 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" +85.00684 324795 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01468 237533 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +95.97566 206966 +96.98351 268024 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01462 399793 +101.47172 124350 +101.97564 115634 +102.47029 139720 +106.94444 453194 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" +107.97555 274032 +108.9415 686236 +108.98338 379020 "Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl" +110.01453 298217 +110.93845 121113 +119.45996 139683 +119.96385 467343 +120.45847 142584 +120.96214 433550 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" +121.06415 268817 +121.96088 113630 +122.01438 262172 +122.94334 124118 +125.96384 283028 +126.96236 375083 +128.00163 149835 +130.94437 242762 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97546 341857 +132.94132 445579 +132.98328 294801 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.97255 130407 +134.01444 320922 +135.0222 280012 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" +137.44815 703262 +137.94972 181619 +138.44669 1007983 +138.94832 140192 +139.44518 487997 +140.90523 129422 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" +142.90219 205479 +143.95198 324528 +144.95055 298125 +144.98317 114730 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +146.01422 267678 +147.02211 110252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +149.02249 762090 +154.94411 122472 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" +155.9753 156100 +156.94121 134588 +161.93097 143660 +167.97524 114277 +168.94099 115780 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" +168.98308 323142 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" +169.99075 250560 +173.41544 147008 +174.4138 133531 +180.95966 186181 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" +181.99069 234666 +182.9568 199650 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" +183.98781 134547 +193.92583 172672 +194.92435 357585 +195.92291 259289 +196.92146 111957 +202.94395 143801 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" +203.9283 144043 +204.95953 1827679 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" +205.96286 325179 +206.95659 1120235 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" +207.03119 282095 +207.95984 162685 +208.95361 181398 +215.92845 171617 +216.95979 218027 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" +217.96735 595415 +218.95664 177659 "Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3" +219.96429 467996 +221.97989 119782 +238.92049 438435 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" +239.92831 647075 +240.9174 500621 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" +241.92528 616090 +242.9145 216987 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" +243.92241 187003 +250.89694 210532 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" +251.9281 567816 +252.89392 358186 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" +253.92516 790748 +254.89101 286640 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" +254.93407 149521 "Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4" +255.94081 452644 +274.89697 4019116 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" +275.90021 613360 +276.89389 4985355 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" +277.89712 644378 +278.8909 2452055 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" +279.89416 273008 +280.88797 503104 +282.94644 122674 "Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O" +284.85782 496323 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" +284.94357 130799 +286.85492 908774 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" +287.90472 633201 +288.85196 653951 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" +288.89401 148938 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" +289.90176 826763 +290.84894 273427 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" +290.90469 111221 +291.89877 449925 +293.89627 111329 +302.8916 422527 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" +304.88873 553409 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" +306.88568 256523 +308.8577 606028 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" +309.86584 156672 +310.85477 883119 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" +311.86316 277952 +312.85187 623244 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" +313.8591 178467 +314.849 226983 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" +317.91495 282509 +318.9043 120235 +319.91196 370760 +321.90921 421691 +323.86233 428989 +325.85944 285524 +337.86032 1022994 +338.86264 108070 +339.85718 1609580 +340.86121 113335 +341.85416 1034901 +343.85147 319431 +344.83404 3856844 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" +345.83752 490643 +346.83106 7370713 +347.83447 887528 +348.82806 5882534 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" +349.83139 719392 +350.8251 2479706 +351.8284 300038 +352.8223 604518 +352.88351 545540 +354.88055 834124 +355.88608 123841 +356.87756 563261 +358.87494 173121 +372.82886 566483 +374.82593 1068405 +376.82309 847808 +378.82022 341068 +387.85245 5600522 +388.85584 743067 +389.84943 10622596 +390.85281 1486230 +391.8464 8467188 +392.84979 1237118 +393.84323 3556111 +394.84674 494772 +395.84024 865846 + +NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2321.8 +PRECURSORMZ: 357.84189 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.00691 375038 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5108 170212 +74.01471 257333 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +79.92521 437594 +81.92316 448356 +83.97572 235199 +85.00687 341815 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01466 247501 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49127 331818 +90.99519 231245 +91.49912 201227 +95.97566 207100 +97.00678 287126 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01463 640045 +99.02242 260580 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" +107.97557 502521 +108.47949 284603 +108.98343 1944183 "Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.48509 330266 +109.98193 1260927 +110.98045 247057 +119.97543 377027 +121.00654 220954 "Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H" +121.06414 232185 +122.01443 569552 +123.02224 168507 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" +125.96381 1206845 +126.46541 238272 +126.96233 1092914 +127.464 218458 +127.96087 287947 +130.94426 147273 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.97545 529210 +132.9832 333012 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" +133.97238 210761 +134.96895 160435 +143.95204 2926456 +144.45371 404718 +144.95053 3740158 +144.98312 149988 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" +145.45215 499794 +145.94902 2292808 +146.01428 513367 +146.45071 191196 +146.94757 885559 +147.02208 512252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" +148.02991 493855 +155.97516 184866 +156.98305 147141 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" +157.99078 159839 +160.93239 273129 +161.43646 176309 +161.93092 459357 +162.43512 376758 +162.9294 297491 +163.43349 222590 +168.94132 162283 +178.92053 396772 +179.9191 734850 +180.91768 685758 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" +181.91618 228030 +181.99066 597332 +182.99857 735514 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" +183.98779 308570 +184.99558 226845 +207.03122 211758 +216.95952 367882 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" +217.96726 3954508 +218.97055 707635 +219.96429 2509556 +220.96756 344486 +221.9613 426224 +251.92815 854654 +252.93632 816819 +253.92512 919382 +254.93333 786498 +255.92213 362700 +256.93018 246057 +287.90463 9688356 +288.90796 1368759 +289.90164 12921190 +290.90497 1697073 +291.89868 6107624 +292.90201 791015 +293.89572 1370379 +294.89923 160188 +322.87314 3665519 +323.87653 630104 +324.87021 5778557 +325.87329 776757 +326.86722 3824430 +327.87027 485730 +328.86423 1210790 +329.86746 152454 +330.86142 193983 +357.84189 7422704 +358.84528 923789 +359.83887 14454377 +360.84228 1803809 +361.83588 11352855 +362.8392 1425279 +363.83289 4761034 +364.83621 621972 +365.82977 1129959 + +NAME: Praziquantel +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2970.6 +PRECURSORMZ: 312.18323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24N2O2 +INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N +INCHI: +SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +77.0386 306266 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 248924 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05427 301814 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06993 224383 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08555 799331 "Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" +89.03861 162379 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05429 389257 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +95.08558 113142 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.06013 135157 "Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +102.04642 150884 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05427 575612 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0257 328376 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" +105.06995 638589 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" +109.10125 130421 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.07268 169156 "Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False" +113.04715 1041165 +114.05502 232706 "Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True" +115.05426 1493453 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 426222 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06988 1388419 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07326 153042 +126.05501 327016 "Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True" +128.0621 492759 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06992 477826 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.0652 4778718 "Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True" +131.07301 1957533 "Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False" +132.0808 10760813 "Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True" +133.08414 1115873 +143.073 219384 "Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False" +144.0808 779176 "Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True" +145.08859 3345752 "Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False" +146.09639 3273618 "Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True" +147.09976 355619 +152.07065 134334 "Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True" +156.08072 219625 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.08856 241701 +158.09638 108585 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09166 252700 "Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True" +171.09164 214971 "Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True" +172.0757 147916 "Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True" +173.1073 1355909 "Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True" +174.09128 397045 "Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True" +181.10963 147936 "Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False" +184.09946 250159 "Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2" +185.08347 4654317 "Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False" +185.10722 394872 "Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2" +186.08687 658699 +187.08647 261804 +199.08656 173584 "Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.09438 451643 +201.10217 6029831 "Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True" +202.10545 1046476 +203.11789 130369 "Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True" +207.03233 149223 +284.18842 311323 +312.18323 3172432 "Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False" +313.1868 648690 + +NAME: Mexacarbate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1812.3 +PRECURSORMZ: 222.13622 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +77.03854 2256996 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 1074503 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +85.10116 653002 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +91.05421 4572119 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05756 523320 +93.06989 741400 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06512 447481 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.08551 453075 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08073 636116 "Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N" +103.0542 487933 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" +105.06988 1084494 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06511 1437981 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04911 1355965 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +117.06982 868669 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06504 722312 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04913 889369 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +120.08075 2193836 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06474 3190186 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07254 3230159 "Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False" +123.08033 1330481 "Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True" +130.06511 455603 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +132.08075 957777 "Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True" +133.0522 1745059 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +133.06476 3657723 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07253 23412092 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" +135.08026 6512428 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.08376 695587 +136.112 1372176 "Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True" +148.07562 5302633 "Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True" +149.08353 5961968 +150.09128 22707954 "Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.0946 2199419 +162.09129 521156 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.09904 435000 "Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False" +164.10704 26040832 "Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True" +165.11468 40249436 +166.11803 4044604 +222.13622 3625702 "Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False" +223.13939 473880 + +NAME: Aminocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1743.2 +PRECURSORMZ: 208.12054 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +77.03853 2299018 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 517301 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 1578399 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.04943 408376 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" +85.10113 672437 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +91.05419 1870980 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06199 770880 "Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" +105.06986 1435952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06509 1791946 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04909 2514591 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05689 2878409 "Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False" +109.06476 1146806 "Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True" +116.04938 435358 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0698 461962 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.065 737164 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0491 477771 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +120.05689 14145035 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.06467 4229872 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07248 818544 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +122.09629 2046439 "Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True" +134.05995 5248198 "Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True" +135.06775 3613308 +136.07561 16628502 "Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.07893 1526590 +148.07562 447273 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +150.09131 26359546 "Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09895 38510900 "Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +152.1023 3591390 +208.12054 1972022 "Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False" + +NAME: Isocarbophos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2005.3 +PRECURSORMZ: 289.05295 +PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16NO4PS +INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +78.01031 5214732 "Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True" +91.05422 4254213 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.02562 36393208 "Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" +93.0573 14421984 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.0052 30840968 "Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" +96.00272 2287151 +105.03346 3354912 "Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +108.00273 7631312 "Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS" +109.01061 2093309 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" +109.98236 32780570 "Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01575 9285481 "Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3" +112.99972 53790416 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +120.02053 37482296 "Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False" +121.02829 87758640 "Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True" +122.03161 6688576 +123.02611 3393207 +124.03402 2128562 "Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS" +134.03619 2526474 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" +135.04399 4254898 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +135.99767 157238864 "Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS" +136.02138 2704354 "Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS" +137.00095 15609689 +137.99338 11979811 +138.99416 2260751 "Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P" +153.00038 2052355 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +154.97136 5388923 "Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS" +163.02112 3298688 "Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS" +166.00517 2546180 "Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P" +166.98921 2845802 "Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P" +171.02045 3613610 "Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P" +178.0446 6751136 "Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS" +183.97415 2176254 +186.98505 5099418 "Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False" +196.01573 4177425 "Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True" +197.97723 10013309 "Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True" +198.96115 2652325 "Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS" +202.00847 9140035 "Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True" +203.01634 5934926 "Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False" +211.99287 9614536 "Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS" +213.98413 1639821 "Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False" +214.02623 13187942 "Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True" +215.98784 4337286 "Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True" +230.00348 42072808 "Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True" +230.98749 9693792 "Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True" +231.99919 2519441 +247.00613 5584202 +272.02643 2857445 +289.05295 3449508 + +NAME: Acephate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1464.3 +PRECURSORMZ: 182.05708 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N +INCHI: +SMILES: O=C(NP(=O)(OC)SC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 131 +68.37469 6942 +71.47649 3009 +78.04639 27401 "Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP" +78.99432 4555 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" +79.98956 3998 "Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P" +81.65372 3561 +82.07765 5870 +82.53803 3271 +85.02835 3255 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +88.05186 21035 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" +94.00523 134050 "Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" +94.04134 5393 "Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP" +98.0362 21055 "Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P" +98.10898 78842 +99.044 25921 +100.12011 5473 +109.59191 3227 +111.04404 8726 +111.39463 3191 +113.05955 8181 +115.03892 29381 +117.01846 39497 +124.07571 12517 +124.12459 20982 +130.07764 29051 +130.51472 2835 +132.05688 30207 +132.08891 6508 +134.99252 12331 +135.04394 21105 +136.01576 205447 "Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True" +138.14018 5499 +141.98477 16543 +142.99255 5454 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +152.15608 11893 +158.07259 15663 +160.08823 24295 +161.05959 3708 +162.96973 11204 +163.07526 5301 +164.02306 9999 +165.16377 8555 +170.07239 17997 +172.088 16209 +178.9644 26622 +179.17937 2209 +180.94371 4698 +181.0855 27196 +182.05708 9055 +185.02654 23118 +186.09929 24439 +187.14807 22770 +189.02165 13972 +189.16365 12521 +192.98032 39396 +194.20273 14665 +196.12457 8487 +196.98477 26799 +197.09586 3828 +198.10394 5875 +199.11168 20675 +200.08293 9740 +201.09076 13427 +202.17146 10515 +203.00111 25279 +203.17928 5244 +204.18729 16099 +205.19516 7739 +206.10895 9751 +206.99586 2581 +208.07298 25457 +210.10371 20169 +213.09099 31516 +214.0938 8990 +217.10097 10515 +219.13791 16095 +224.91559 8507 +226.04193 14422 +226.09845 29797 +226.99541 44308 +227.07297 3374 +230.13023 11272 +233.15349 4546 +234.97266 23489 +238.96761 11725 +252.98306 56670 +253.10121 7087 +253.9826 9586 +256.95138 22642 +261.18533 3247 +263.00372 13026 +263.14304 3616 +267.99759 8666 +269.13803 3808 +269.97757 9658 +272.94638 6303 +273.00134 2142 +275.38849 5499 +280.95297 40577 +293.17438 4508 +295.93967 17410 +302.0148 46354 +303.05521 27978 +306.97589 18967 +308.95532 17497 +309.96316 4487 +314.92908 21846 +324.00705 6059 +331.9595 4153 +335.70178 3284 +346.9726 64040 +348.97022 13217 +356.07025 13593 +367.94931 17232 +376.03274 63554 +378.03088 14258 +380.99368 14587 +381.99554 9357 +386.98636 4838 +387.97067 14353 +397.0253 9067 +402.00226 55391 +440.44443 4210 +448.34985 17054 +449.26514 3716 +500.00211 3234 +500.17694 3382 +504.10809 31548 +509.47861 3341 +658.6416 3469 +725.18414 3356 + +NAME: Carbaryl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1908 +PRECURSORMZ: 201.07829 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +88.03073 2636757 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03854 14360774 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +113.03854 3685205 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.04642 3605950 +115.05421 118622360 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06193 97968256 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06527 9156961 +126.04632 3574706 +127.05414 2633766 "Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" +143.04919 3213524 "Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True" +144.0569 247253456 +145.06015 22681006 + +NAME: Mevinphos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1445.5 +PRECURSORMZ: 224.04439 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N +INCHI: +SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +67.05421 425784 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.06985 5211616 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +78.99433 1848670 "Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" +94.98918 502611 "Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True" +95.997 397606 +109.00491 6053124 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" +112.12463 454927 +112.99974 1103614 "Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +125.13246 518233 +127.01539 38439912 "Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +128.01869 868659 +134.03618 627079 +141.03101 673716 "Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True" +164.02321 10716375 +165.02669 732514 +192.0181 6424899 +193.02605 1207044 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" + +NAME: Dicrotophos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1656.1 +PRECURSORMZ: 237.07594 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N +INCHI: +SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +67.05421 1727909 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +68.04947 1172035 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" +71.08549 2505430 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.04433 656075 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +78.99432 906940 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" +79.0542 895491 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +82.07769 1204436 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08549 1898836 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +85.10114 4045532 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +96.09334 615181 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +99.11679 669625 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +109.00491 2427311 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.06001 1410285 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +111.06783 1788293 +111.11679 1017554 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +112.99973 577237 "Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +125.08351 845557 "Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO" +127.01538 43503540 "Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +128.0619 1046550 "Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP" +164.02321 1708861 +165.06988 873701 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" +167.08548 932567 "Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P" +182.10893 668507 +192.01811 1480400 +193.02605 1685136 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +194.05762 1278393 "Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True" +237.07594 490452 "Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False" + +NAME: Monocrotophos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1723.1 +PRECURSORMZ: 223.13278 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14NO5P +INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N +INCHI: +SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +67.05419 49228 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +73.02837 26267 "Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True" +78.04639 15741 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +80.06201 18198 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +82.07767 81875 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +91.05418 122290 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06199 20807 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06987 56522 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.04436 73932 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.05219 110971 +99.04399 27805 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +101.05968 16434 "Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" +103.05415 20082 +104.06197 88355 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" +105.06984 63462 +106.04128 70307 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +108.05688 13235 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" +108.09328 22894 "Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP" +109.00489 109696 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.07256 15066 "Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O" +111.04401 33088 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +112.9997 32862 "Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.06748 30039 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +119.08546 23558 +122.03612 13507 "Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2" +124.12457 17915 +125.05973 30433 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" +127.01536 1265269 "Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +127.05401 21195 "Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P" +129.06972 69501 +130.07761 75283 "Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP" +134.03607 33679 "Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P" +134.07246 24332 "Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP" +136.08363 15540 +137.05969 30752 +137.13237 44549 +138.14027 31777 +139.07521 29482 +146.0725 42901 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" +149.02324 30581 +149.09602 24431 +150.04623 32559 +150.09946 27393 +151.07529 18465 +152.06189 34098 +153.06969 13513 "Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P" +154.06223 12898 "Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P" +160.08821 28830 "Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP" +164.02316 177965 +164.15614 14654 +165.06984 50350 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" +165.1637 16665 +169.10107 30360 +170.07246 31938 +177.09082 14168 +179.08543 41214 +180.07764 51993 "Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P" +180.0932 44332 +181.08562 36703 +183.08041 28782 +185.09599 98717 +186.95845 32973 +187.14784 16675 +192.01807 131727 +193.02603 100581 "Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +194.10896 18315 +195.11684 46706 +196.1246 25224 +198.10376 16249 +200.10394 48939 +207.11688 12674 +208.07297 39216 "Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P" +208.12468 32781 +212.08304 20373 +212.1559 15560 +213.09097 14215 +213.16377 17070 +218.98486 21193 +221.09593 22877 +221.13252 13403 +223.13278 17315 +226.09885 22507 +244.21846 17079 +246.23415 13995 +342.01846 14924 + +NAME: Dimethoate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1702.2 +PRECURSORMZ: 228.99893 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CNC(=O)CSP(=S)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +69.06982 1538937 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07768 532530 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +77.03852 314486 +78.9943 6076470 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" +86.00585 3140084 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" +87.01368 24095090 +88.01703 2435124 +89.00945 1482047 +91.0542 569001 +92.02595 1210720 "Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP" +93.00996 9839753 "Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" +94.01329 748083 +94.97143 623775 "Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" +95.08546 462474 +95.92509 475123 +104.06197 1097844 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" +105.06983 273718 +110.96635 1009603 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" +118.98569 258120 "Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2" +119.99357 458126 "Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2" +123.998 1503707 "Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS" +124.98197 21904680 "Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.9853 1050509 +126.97772 1392736 +140.97685 398803 "Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS" +142.99255 5635614 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +155.96997 466212 "Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2" +156.95406 1073737 "Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" +158.96965 572437 "Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" +169.96185 330951 +170.96965 661583 "Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +173.95683 408590 "Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2" +197.98054 271846 "Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True" + +NAME: Dimethomorph _isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3077 +PRECURSORMZ: 387.12283 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22ClNO4 +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +125.01514 1350192 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.04628 788521 +137.05957 1613615 "Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +138.06741 980740 "Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" +138.9944 4611578 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +140.99141 1398446 +150.04625 1391377 +151.05411 2024990 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06192 6730367 +153.06548 1097766 +163.05402 2034075 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06184 1956095 +165.05456 35782468 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" +166.05785 4481184 +167.0854 881314 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +176.0619 2900950 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06981 1169224 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07753 1588940 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08525 910012 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.05667 860058 "Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN" +186.02306 815066 +194.07252 1405490 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.08034 1436444 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +199.03073 2708149 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" +201.02772 1120852 +215.02574 2026608 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07521 1407460 "Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 2004575 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04158 1335505 "Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" +238.09845 1116276 "Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04921 2800366 "Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" +243.02063 2339473 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" +244.04631 1154023 +257.03613 1080573 "Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04419 2756274 +260.04108 941706 +266.09354 796592 "Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" +271.05179 1758896 "Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" +273.06732 3236112 "Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" +274.07541 4878959 +275.06454 1715853 "Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl" +276.07266 1704350 +300.05457 822164 "Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" +301.06244 78228112 "Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" +302.06537 13606061 +303.05945 25253222 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" +304.06232 4233758 +387.12283 16370290 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" +388.12616 3870246 +389.11948 4905328 +390.12308 1135308 + +NAME: Dimethomorph_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3111.3 +PRECURSORMZ: 387.12283 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22ClNO4 +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +125.01522 652061 "Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.0675 423070 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +137.05955 700896 "Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +138.06744 523169 "Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" +138.99443 2176390 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +140.99138 688569 +150.0464 673372 +151.05411 1135329 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 3246111 +153.06535 638994 +163.05417 1088244 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06172 1065502 +165.0546 17465114 "Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" +166.05789 2289232 +176.06198 1430137 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06979 620255 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07753 746013 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +181.06468 401239 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +186.02293 411701 +194.07245 746675 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.08025 768616 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +199.03072 1338492 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" +201.02788 494355 "Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3" +215.0256 1028607 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07529 708686 "Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02615 815681 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04131 699033 "Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" +238.09874 650502 "Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04901 1396124 "Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" +243.02063 1115634 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" +244.04605 502433 +257.03619 496376 "Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.0444 1358455 +260.04141 420894 +266.09329 441242 "Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" +271.05188 788929 "Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" +273.06735 1622822 "Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" +274.07544 2543247 +275.07855 901029 +276.07278 767612 +300.05466 388454 "Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" +301.06247 38493372 "Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" +302.06531 6770462 +303.05942 12532743 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" +304.06232 1958636 +387.12283 8155075 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" +388.12631 1818413 +389.11948 2506720 +390.12341 613246 + +NAME: Vamidothion +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2125.3 +PRECURSORMZ: 285.00922 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +78.99432 1761499 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" +82.07767 91730 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +85.01063 676909 "Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S" +86.05999 590415 "Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True" +87.02628 2042941 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True" +87.06783 8802697 +88.03408 1194355 "Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False" +89.03854 88369 +92.98274 94574 "Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True" +93.0573 92966 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +104.06198 103789 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +104.98264 105190 "Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2" +105.06985 133580 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +109.0049 989636 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.96635 238325 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True" +111.97417 837553 +112.07562 745115 "Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO" +114.01337 114046 "Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False" +114.05493 103956 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" +114.06748 100398 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +117.06978 374876 +118.07758 228037 "Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP" +119.03986 381735 +119.08547 379991 +124.98201 1690348 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +126.06738 99661 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +127.01539 792539 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +141.98479 1135769 "Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False" +142.99257 1024330 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True" +145.05551 1115136 "Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False" +146.06331 651452 "Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True" +146.07248 533679 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" +147.08031 118499 +164.06226 729582 +169.00821 624801 "Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True" +205.10124 811171 + +NAME: Temephos +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3218.5 +PRECURSORMZ: 465.9894 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +71.08549 1134488 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +78.99432 19245276 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" +93.01 31096338 "Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" +109.00489 11284398 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" +115.05416 2087454 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +124.98201 34245616 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01538 7815340 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.05409 1904900 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.99257 2523948 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True" +159.02624 1734681 "Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5" +160.03403 2117910 "Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5" +171.02618 13190364 "Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5" +172.03401 4382790 +172.97632 2263556 "Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2" +184.0341 3457104 +187.02106 1844564 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +197.04187 1248173 +198.04971 1467928 +199.02113 1675402 "Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02895 4360889 "Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False" +201.03227 1047456 +202.98679 43912040 "Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2" +204.00621 4256360 +213.99046 1466764 +214.99835 4551360 "Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2" +215.05222 1192980 "Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS" +216.00618 3289755 +217.00934 1847081 +229.01413 1667159 "Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2" +230.02211 1571232 +230.99327 8252241 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.00159 2385103 +232.94922 1159279 "Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True" +246.97047 3110613 "Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3" +247.97878 1280569 "Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5" +248.98634 2284304 "Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2" +261.9938 1198199 +263.00101 1816280 "Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S" +313.01123 1525286 "Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True" +324.00372 1106542 +325.0115 9459432 "Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True" +326.01498 1793476 +339.02731 12351849 "Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2" +340.03055 2925875 +341.00662 7417888 "Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True" +355.97577 3098156 +356.02982 4465612 +356.98331 6399825 "Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3" +357.03336 4822816 "Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2" +357.98795 1529462 +372.00711 14221524 +373.01022 2306639 +374.00241 1735355 +402.04495 2828595 +402.99887 1124296 "Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True" +433.00888 1921758 "Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True" +434.01706 7245184 +435.02029 2128642 +465.98938 104399360 "Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False" +466.99246 19230388 +467.98376 12487823 +468.98767 2450167 + +NAME: Methomyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1568.5 +PRECURSORMZ: 162.09949 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H10N2O2S +INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N +INCHI: +SMILES: CC(=NOC(=O)NC)SC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 110 +73.02837 16903 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +76.03072 10458 +77.03852 55828 +79.04975 9290 "Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2" +80.06199 26028 +85.02839 39961 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +86.03612 19040 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" +87.06782 13790 +88.02151 891636 "Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True" +88.05184 23965 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" +89.03852 58366 +90.04639 36426 +95.04911 12836 +96.04435 12292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.05692 12003 +97.0648 30023 +102.04636 14828 +104.06197 10082 +105.02425 457739 +105.06984 231677 +106.04126 14948 +115.03893 44487 +115.05416 110491 "Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S" +118.07757 27282 +120.09324 13559 +123.1167 13288 +124.0518 9471 +126.06743 26437 +127.05403 21356 "Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S" +128.06192 77271 +129.06975 239503 +130.07762 33011 +131.04901 20150 +132.09323 16869 +134.03607 11341 +134.99275 13054 +135.08029 23792 +136.08372 16033 +137.13235 10747 +140.05753 10718 +142.07762 12961 +144.09322 54131 +145.06471 9847 +147.08029 22776 +150.04625 18080 +150.14023 12118 +152.06198 15326 +153.03688 10087 +153.06973 78116 +154.07759 15069 +159.08032 16618 +159.11673 21460 +160.08821 13309 +161.09598 13148 +162.96973 13344 +163.14796 21051 +164.15591 11764 +165.06982 308223 +165.16376 27323 +167.08142 17013 +169.10101 30034 +170.07248 14421 +171.08046 14937 +171.11664 75656 +172.0881 18253 +180.95346 19239 +181.08563 17233 +183.08037 19542 +184.08824 66415 +185.09598 80318 +186.14015 47005 +187.14798 18287 +189.16353 12051 +190.09846 13558 +191.10634 19138 +191.1429 20717 +192.98039 29366 +193.01683 16227 +196.98486 20168 +198.10402 15117 +199.04224 13591 +199.14815 21083 +200.10414 22073 +201.18477 28535 +204.1144 11431 +207.10172 13284 +208.07289 17885 +208.12437 13806 +209.1326 9982 +210.10397 15635 +211.0752 9773 +213.09102 31085 +215.08533 9632 +216.09352 9217 +217.12218 20392 +221.08461 22414 +222.08371 9288 +223.09651 10435 +223.13255 15717 +225.04279 20057 +226.99532 20128 +227.0397 12919 +237.14844 13509 +241.12259 9214 +266.99887 24916 +281.051 11337 +301.01419 24282 +302.01346 9684 +325.98633 10304 +434.99991 28265 + +NAME: Ethiofencarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1850.2 +PRECURSORMZ: 169.06355 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI: +SMILES: CCSCC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +77.03855 13985773 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04641 6440518 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05421 13785747 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05423 1772922 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04913 2584242 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +107.04911 132476440 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05238 18012446 +109.01057 2088900 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" +121.01058 1346309 "Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" +137.00552 3483633 "Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True" +139.02115 4352836 "Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True" +165.07846 1702527 "Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False" +168.0603 31533380 +169.06355 2692264 +170.05605 1511835 + +NAME: Furathiocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2521 +PRECURSORMZ: 382.15558 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +69.06985 1386066 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08551 3755809 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03856 3975737 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05421 3165082 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +85.10116 5179414 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.02631 1468709 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +89.03855 1539374 "Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.03722 2217198 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05422 11894774 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05756 1394778 +93.06989 1410134 "Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +95.08552 7189710 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +99.1168 1270370 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +103.0542 2929442 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06987 5818624 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.0491 56054476 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05243 4446112 +115.05419 7947455 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.062 1611226 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06982 11683592 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07314 1569808 +119.0491 2131511 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +121.06475 3057800 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03616 1751599 "Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" +123.04398 3244946 "Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00553 3990712 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +127.05416 1116936 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +131.04912 3993712 "Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" +133.06476 1922914 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True" +134.0726 1236388 "Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False" +135.08034 111409800 "Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" +136.08372 10984663 +137.08699 1202730 +145.06476 12709637 "Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.0725 2713162 "Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04393 3844233 "Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True" +148.05179 2501031 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" +149.05968 6654334 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" +151.02109 1750528 "Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS" +161.05971 7214270 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06752 3136184 "Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False" +163.07527 103087264 "Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" +164.07866 18667888 +165.03673 3103722 "Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS" +165.0865 1646423 "Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4" +166.04459 2713860 +167.05244 9196738 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +179.01607 4028577 "Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S" +194.0396 72505904 +195.04282 9999388 +196.03536 4343693 +252.06877 1730040 "Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True" +325.13416 25737232 +326.13763 4317245 +327.12961 1470922 +382.15558 3003258 "Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False" + +NAME: Methabenzthiazuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1648.3 +PRECURSORMZ: 164.0401 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI: +SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +68.97929 631688 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" +69.98714 244080 +77.03852 264525 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 497256 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +80.97932 260910 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" +81.98714 868671 +84.00283 261645 +90.03382 261541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05419 1043948 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.97934 240958 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" +94.99496 581942 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +96.00276 1716976 +105.06985 873641 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +108.00275 3784398 +109.01062 1955145 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" +109.99857 278518 +122.00581 999567 "Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" +134.00578 341889 "Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True" +135.01364 10130628 +136.02145 23248198 "Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" +137.02476 2320304 +138.0172 1133810 +163.03238 5217990 "Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True" +164.0401 15450225 +165.0435 1194566 +166.036 491996 + +NAME: Methiocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1946.6 +PRECURSORMZ: 225.08166 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03853 3679844 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05419 2242575 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05419 16918664 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05753 2210680 +107.0491 5768896 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.06475 44678736 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.06806 3590627 +121.0647 2921154 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +123.02618 3293473 "Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S" +124.03404 1752501 +125.04188 2111866 "Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S" +135.08028 2710962 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +139.05748 2773885 "Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True" +151.02118 2370521 "Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True" +153.03673 83517400 "Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True" +154.03999 7618847 +155.03247 3995412 +168.06024 138484912 +169.06343 14501371 +170.05591 6941388 + +NAME: Tebuthiuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1523.2 +PRECURSORMZ: 171.08237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +67.05419 151446 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +70.07768 203392 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.08548 521147 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" +72.98545 221499 "Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True" +74.00585 894383 "Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True" +82.07766 217385 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08547 411034 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +85.01058 243275 "Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True" +85.10112 1191847 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.02628 713629 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True" +88.00893 909324 +89.01674 1201514 "Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True" +97.10114 375450 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +129.0354 802892 "Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O" +156.05882 14589671 "Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06204 980924 +158.05467 646776 +171.08237 2772215 "Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False" +172.08536 167281 + +NAME: Iprovalicarb isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2205.1 +PRECURSORMZ: 320.98029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +91.0542 11784661 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05756 1162426 +93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +98.05999 22769174 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +99.06335 1399915 +102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" +104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" +115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" +116.07054 51045976 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.065 4640996 +119.08544 27047296 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08067 7064958 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09628 52546120 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09959 5411112 +143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" +144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" +146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +159.12079 704241 +160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" +217.14607 609247 + +NAME: Propham +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1428.8 +PRECURSORMZ: 179.09396 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06057 5254457 +103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.03653 2632696 +120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.08402 1775723 +137.04703 45162664 +138.05034 3788916 +179.09396 20385250 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" +180.09726 2280362 + +NAME: Propoxur +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1588.6 +PRECURSORMZ: 166.07762 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" +82.04128 6604554 +109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" +110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +111.03939 10433191 +137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True" +152.08307 18518418 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" + +NAME: Pyraclostrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2964.2 +PRECURSORMZ: 387.39896 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18ClN3O4 +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +132.0443 121840808 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +133.04761 10962368 +139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True" +141.0027 1310691 +164.0705 29023748 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07382 2566806 +179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False" +193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True" +194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False" +283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True" +325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False" + +NAME: Thiobencarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1957 +PRECURSORMZ: 257.06329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16ClNOS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +73.04769 3413076 +75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.03851 19931046 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +100.99657 1714767 +101.07893 6874236 +118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True" +119.03987 3721500 +121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" +125.01517 52294492 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01849 3946427 +127.01216 16472240 +128.01553 1312243 +128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO" +132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True" +154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" +156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True" +224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO" +225.08673 1490780 +226.08052 3106454 +257.06329 16551845 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" +258.0669 2108335 +259.06039 5927956 + +NAME: Isoprocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1511.8 +PRECURSORMZ: 162.06744 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.0732 1529453 +103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +122.06792 12611880 +136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" +137.09149 3776690 + +NAME: Linuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.1 +PRECURSORMZ: 248.0112 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10Cl2N2O2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 138 +67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +71.97602 54988 +72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +83.97602 78155 +84.09332 495011 +84.94197 156830 +85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.1011 1634558 +85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" +86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" +86.10443 188860 +86.98087 39777 +87.01026 102690 +87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +95.97601 35391 +96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10112 505605 +97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.03616 172516 +98.10895 87779 +98.98093 337883 +99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11674 167453 +99.97617 44418 +100.99657 51879 +101.07896 221400 +104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" +108.98388 528696 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.10111 97604 +109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +110.10892 120370 +110.98087 181604 +111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +111.11673 567806 +111.97617 36877 +112.12454 133143 +113.13232 189833 +114.13578 35052 +121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11668 48574 +123.99477 1637774 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +124.12463 100262 +125.00257 2042900 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" +125.13237 220033 +125.99178 708136 +126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +127.01214 665113 +127.14799 228601 +128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06187 72299 +129.0697 91141 +132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.01334 765757 +133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.96379 91411 +134.9575 1076363 +135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +135.96094 42345 +136.95456 132100 +137.02319 45013 +138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" +139.148 30899 +141.01446 56617 +141.06972 42165 +144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.06467 72377 +146.95749 45674 +147.08028 40447 +151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False" +153.06972 81551 +158.96364 510054 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.97142 2886702 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.9792 930459 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +161.96841 1782710 +162.97624 397446 +163.07523 48965 +163.1481 49726 +163.96542 353824 +172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +174.96368 176685 +182.02394 219299 +183.01305 29099 +186.95848 1299606 +187.96631 313718 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" +188.95548 857536 +189.96332 186926 +190.95245 137352 +191.9604 47830 +195.08029 44992 +197.09592 34790 +198.95735 92614 +199.99004 68767 +200.10416 41752 +201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2" +202.95348 33251 +209.08081 61783 +221.08427 44558 +223.03563 36818 +239.00398 30737 +248.0112 2075778 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" +249.01437 81828 +250.00818 1307328 +251.0116 74515 +252.00517 181091 +252.98311 32483 +258.0669 57263 +282.05035 44010 +283.048 46646 +301.01404 30635 +305.02228 45764 +447.34622 81413 + +NAME: Metobromuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1843.9 +PRECURSORMZ: 257.99976 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11BrN2O2 +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10112 274891 +88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.10116 81181 +104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +118.07758 54780 +118.9313 597649 +119.03649 267143 +120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +141.01453 54888 +142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +143.95229 77689 +144.94694 1331059 +145.95021 64352 +147.08029 182728 +148.06293 247504 +154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True" +156.94696 395936 +168.95209 1030472 +169.95987 5315114 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" +170.95 1887914 +171.95775 5272697 +172.96568 835619 +182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2" +183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +184.95309 459024 +185.09596 63130 +185.97357 66438 +196.94698 2048888 +197.04176 67757 +197.95477 626413 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" +198.0499 67957 +198.94492 2122378 +199.95273 628910 +205.12239 53628 +208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2" +209.97867 148722 +210.96874 63647 +211.97658 172472 +227.97127 58107 +257.99976 4258880 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" +259.00308 400973 +259.99765 4177426 +261.00098 416740 + +NAME: Monolinuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1705.3 +PRECURSORMZ: 214.05022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11ClN2O2 +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +84.09333 236042 +85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.10113 185716 +86.10447 117583 +88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05753 333877 +98.03618 128731 +98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11677 275919 +100.00285 437425 +100.99663 1904012 +105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.99657 293482 +117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07758 192884 +119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" +125.00259 2180260 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01041 9824004 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" +128.00742 3227433 +128.06189 130867 +129.01514 530830 +131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.01454 149823 +146.07253 306212 +148.08371 477787 +152.99745 2812478 +154.00523 986662 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" +154.99452 877413 +156.00223 293103 +161.09598 216120 +166.02911 175700 +166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2" +175.07523 149037 +191.10644 357922 +214.05022 6243574 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" +215.05338 622235 +216.04733 1995569 +217.05081 186795 +219.13779 556278 +232.21826 191915 +234.16132 103293 + +NAME: Pirimicarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1829.6 +PRECURSORMZ: 238.1422 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False" +69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True" +72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O" +96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True" +137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.07864 9143825 +150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False" +166.09738 194250800 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10057 19252846 +193.0845 5387972 +238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" +239.14543 3816677 + +NAME: Siduron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2153.5 +PRECURSORMZ: 232.15689 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +67.05419 99445 "Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +71.08549 612882 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +85.10113 824194 "Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" +92.06203 194851 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.05728 6788505 "Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06062 462636 +99.11676 168947 "Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True" +113.13238 107321 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +119.03651 117681 +135.08031 192830 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.0518 68106 +137.07086 112688 "Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True" +137.13245 79465 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +232.15689 102676 "Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False" + +NAME: Bendiocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1647.1 +PRECURSORMZ: 223.08376 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +79.0178 2674740 "Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O" +80.0256 3727043 +97.02838 4065354 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" +108.02048 9962600 "Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False" +123.04394 7407444 "Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" +125.02327 3907762 "Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True" +126.03101 45781164 "Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False" +127.03434 2945581 +151.03885 174249984 "Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True" +152.04207 15114299 +166.06235 69684752 "Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False" +167.06564 6971254 +223.08376 4389550 "Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False" + +NAME: Bifenazate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2450.2 +PRECURSORMZ: 300.14673 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N2O3 +INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +75.02295 99946 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03072 185996 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 345346 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 111255 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +87.04404 102639 "Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True" +88.03073 87476 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03853 296734 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05421 266342 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +102.04636 1411034 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05418 153452 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06986 169408 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +113.03846 254164 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.06748 165613 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +115.05417 1357934 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06199 185896 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.0698 106168 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +126.04634 477465 +127.0541 609940 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06194 1411508 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06975 482543 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.05414 3288778 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.06194 1401458 +141.06975 1616778 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07765 219882 +143.08545 97682 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.06474 137566 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +150.04637 360496 +151.05415 1038556 "Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True" +152.06197 7668422 +153.06973 5684646 "Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" +154.06514 1818145 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.08539 5255336 "Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" +156.08077 2787412 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.08392 311099 +165.06987 657926 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07764 475542 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.07298 778693 "Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False" +168.05692 2869869 +169.0647 2047825 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" +170.07245 2543946 +171.08032 529917 "Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True" +179.06033 395276 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +181.07587 546105 "Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True" +182.06007 1270673 "Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.08044 2899049 "Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" +184.07567 4053838 "Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True" +185.09602 572821 "Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True" +193.07599 186727 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +195.08038 100971 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.07562 8507207 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +197.08345 2791030 +198.09125 877238 "Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True" +199.0865 5655238 "Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True" +199.09895 1067050 +200.08984 707770 +211.08652 1350257 "Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True" +212.08308 175521 "Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2" +213.10208 799495 "Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True" +214.10997 3395173 "Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False" +215.11333 491602 +240.08899 205444 +258.09982 7514226 +259.10315 1158708 +260.10538 93623 +300.14673 4697805 "Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False" +301.15012 821922 + +NAME: Carbofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1703.8 +PRECURSORMZ: 221.1048 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI: +SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +77.03859 4599846 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04644 1583061 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05425 1928751 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05427 9609444 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 3580796 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 4262186 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04919 2240296 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.05425 11398406 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06207 1216744 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 1697003 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 5784921 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +110.03628 1282573 "Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2" +115.05427 3969447 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06206 1004480 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06989 6092492 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0777 3970483 +119.0856 2073963 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06481 17876296 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03622 16433522 "Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False" +123.04401 14313861 "Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" +124.04746 1391550 +131.04916 21452668 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" +132.0525 2448547 +135.08041 3415573 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" +136.05194 1210396 "Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False" +145.06485 6384264 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.07265 10803196 "Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.08041 8954100 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" +148.05185 1528119 "Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" +149.05975 64815004 "Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" +150.06306 6447718 +163.07547 2167101 "Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" +164.08327 99001672 "Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" +165.08655 10703980 + +NAME: Cycluron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1752.2 +PRECURSORMZ: 198.17252 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C)C(=O)NC1CCCCCCC1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +72.04433 6710635 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +73.02837 162125 +79.0542 142565 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +82.07768 93334 "Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" +84.09334 97522 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" +88.06308 239941 +89.07088 3081396 "Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +90.03378 85946 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +98.03619 215189 +98.10897 85978 "Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" +99.05523 1567624 "Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True" +100.05858 114198 +101.07092 226395 "Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True" +113.07084 532942 "Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True" +115.05417 152058 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +126.12766 787098 "Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True" +127.08649 988962 "Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True" +127.14806 111815 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +141.01454 506209 +141.06973 421907 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +154.12251 1272859 "Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True" +155.11774 367485 "Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True" +156.09326 79502 +169.13345 957905 "Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True" +170.1368 70713 +198.17252 298360 "Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False" + +NAME: Diethofencarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1966.6 +PRECURSORMZ: 267.14624 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +68.04941 3142485 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" +77.03852 1110005 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03378 1743845 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" +79.04157 4317150 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N" +80.01302 3393501 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" +85.10112 1279479 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +95.0855 1314518 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.0443 35794292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02835 9276915 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" +106.02866 2907204 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +107.04904 1336429 "Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +122.02355 6566190 "Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2" +123.03136 4552375 "Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2" +124.03921 87851664 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +125.04695 26789568 +126.05031 1827166 +134.0235 2611787 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +136.0392 2520894 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +150.01849 10308320 "Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3" +151.02629 15848021 +152.07048 16005690 "Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True" +153.07826 4525894 "Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False" +154.04973 1451664 "Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3" +162.01849 1185088 "Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3" +166.08621 2129335 "Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True" +168.02904 82058472 "Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4" +169.03668 41305784 +170.04002 3300533 +178.04973 1040856 "Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True" +179.05757 4023424 +180.06532 3633918 "Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10175 6925052 "Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True" +181.10959 2186739 "Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False" +195.05252 1707797 +196.06033 52051608 "Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True" +197.0681 53869100 +198.07138 5221829 +207.08893 4636434 +208.09672 2530356 "Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True" +225.09935 104039696 +226.10263 10941497 +238.10718 2606344 "Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True" +267.14624 73925880 "Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False" +268.1496 10954290 + +NAME: Diflubenzuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1298.9 +PRECURSORMZ: 158.03662 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9ClF2N2O2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +88.01186 841664 +93.01351 1108475 "Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True" +94.02132 695205 +113.01965 2460390 "Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" +114.02753 1762400 +141.01456 68786584 "Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True" +141.02559 10413919 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +142.0179 5107510 +142.02905 689893 +157.03334 10140829 "Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False" +158.03662 757438 + +NAME: Fenobucarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1582 +PRECURSORMZ: 176.0831 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +77.03851 12413588 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05418 2770657 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05418 27233766 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05753 2408918 +93.06984 23636872 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07318 2415164 +103.05415 11250270 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +107.04906 13986535 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05415 3995070 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04916 2507454 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06467 219477808 "Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +122.06789 19132906 +135.08028 2299688 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +150.10379 34745016 +151.10715 3701689 + +NAME: Dioxacarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1872.8 +PRECURSORMZ: 199.16904 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +71.08548 895415 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +73.02837 5156798 "Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True" +76.03072 1214276 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03852 3093192 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04636 1087939 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05418 1180550 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +85.10112 1315713 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.04404 684152 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +91.05419 1105777 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.02561 2237749 "Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" +93.03347 1386509 "Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +94.04128 4104931 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08548 823342 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +104.0256 3619733 "Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False" +105.03346 2695674 "Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True" +107.04908 4141914 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +120.02057 2257838 "Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False" +121.0283 55113548 "Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True" +122.03603 13049357 "Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" +123.03946 1459704 +135.04392 2120256 "Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True" +148.05171 1267145 "Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False" +149.05963 13398262 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True" +150.06299 1092220 +163.06265 574004 "Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False" +165.05456 49838276 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" +166.06229 17349064 "Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False" +167.06552 1508898 + +NAME: Promecarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1652.7 +PRECURSORMZ: 195.117 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03855 5389458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 4090008 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05421 21675608 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +103.0542 2566290 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 10299226 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04911 5100890 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.0855 27567084 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.08883 3353966 +115.0542 12342703 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0575 2082300 +117.06982 7053990 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08553 1834687 "Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.06476 6581492 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07254 13670228 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +133.0648 4368926 "Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +135.08032 165909760 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08368 15962610 +149.09615 1761594 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.10387 89620784 +151.10716 8557540 + +NAME: Fenoxycarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2487.8 +PRECURSORMZ: 301.13068 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 37 +70.07765 1755769 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 2658790 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.0385 11057577 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04635 2880218 "Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +81.06983 2285834 "Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10111 4362068 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +88.03922 140718160 "Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" +89.04253 5962824 +91.05415 2521729 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +99.11673 1655671 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +109.02835 2983939 "Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" +109.10112 3025634 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +115.05416 17305354 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07047 96486752 "Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.07376 5564396 +120.04428 1720574 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +128.0619 7984453 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 15824509 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07754 3271760 +131.04901 2605722 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +135.0677 2265663 "Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" +135.11665 2562884 "Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +139.05406 2998958 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06969 7595348 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +155.06024 1440407 +157.06468 10109855 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.07246 13152171 +159.07585 1627390 +168.05681 2081407 +183.08035 2168386 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05962 8958082 "Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" +186.06737 60494452 +187.07071 8388385 +212.08304 2846278 "Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" +255.08872 22233370 +256.0975 8685383 "Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True" +257.10028 1498082 + +NAME: Indoxacarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3019.3 +PRECURSORMZ: 527.06891 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17ClF3N3O7 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 141 +68.99461 534984 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" +75.0229 801985 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03855 676292 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.03384 2076638 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" +81.01469 394429 "Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O" +83.02916 515358 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" +86.0236 1072165 "Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2" +87.02295 768522 "Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +88.03931 1742412 "Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" +89.03858 897130 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.03382 936743 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +95.08553 1214775 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.1012 738796 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +104.06206 1560146 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +106.02876 3721691 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +113.03852 3197673 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03384 6353765 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +115.05422 4144096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06202 2039473 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +120.09335 386268 "Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3" +122.06001 662275 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +122.10898 765456 "Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3" +122.99956 5191512 "Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.99477 998405 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" +124.9966 1806801 "Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2" +127.05422 1347870 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.062 2388182 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06981 1236987 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07761 969112 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" +131.08553 435741 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.04431 1548395 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.02362 6956070 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +135.02682 549134 +135.0805 554868 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.00746 3343267 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" +137.01064 442518 +138.00442 1043980 +139.03096 499155 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +140.04939 387672 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.0699 408175 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.04141 1453788 "Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O" +146.07266 410766 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +146.99956 548044 "Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True" +147.06561 617185 +148.0074 2567959 "Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False" +149.01534 16674999 "Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.01051 38160012 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +151.01256 6002939 +152.00752 11879960 "Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N" +152.01564 404650 +153.0108 1365042 +155.0601 546540 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +157.02841 2062293 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" +160.05048 1423102 "Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2" +162.01048 3318275 "Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True" +162.02309 434160 "Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3" +163.0309 2921033 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02611 6301882 "Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03401 7425025 "Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False" +166.02318 2415794 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" +166.03754 593597 +167.03108 2200038 +168.02107 507028 +175.02397 1700860 "Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False" +176.00235 8018320 "Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False" +177.01019 6234392 "Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True" +177.99936 3830269 "Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O" +178.02928 429869 "Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4" +179.00716 1397919 +179.02582 3824822 "Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True" +180.0211 1464808 "Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True" +181.02284 598797 +185.07088 1149448 "Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O" +188.03177 949468 "Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6" +189.0213 3160180 "Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4" +190.04738 6207542 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +191.01846 1926241 +191.03699 572171 "Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4" +192.02101 2847916 "Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True" +193.02902 1624225 "Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False" +194.03671 1325734 "Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02081 1074764 "Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01883 36459584 "Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.0221 6095560 +205.01642 2622322 +206.0004 1884560 "Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True" +207.02081 7563582 "Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.02388 1057081 +209.01781 2273758 "Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2" +216.99251 839824 "Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False" +218.04245 27265702 "Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03204 9909647 "Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5" +220.03467 1044615 +221.0291 3906336 "Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False" +221.04759 1588212 "Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O" +222.03171 3975402 "Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True" +223.01553 2001374 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True" +224.02862 1370069 "Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2" +230.99562 1142842 "Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2" +232.00351 13046395 "Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False" +233.00546 2611990 +234.00055 3984319 "Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4" +235.04509 9967069 "Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False" +236.04768 1775063 +237.04246 755503 +238.02618 751260 "Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True" +245.05328 1847239 +248.0109 1674337 "Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3" +248.98862 383979 "Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4" +250.02661 655709 "Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True" +252.04179 430593 "Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True" +259.99835 943565 "Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False" +261.04822 1063463 "Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True" +261.99545 611612 "Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5" +262.03207 396742 "Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True" +263.02188 2271992 "Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True" +264.02966 15966383 "Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False" +265.01987 714166 "Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4" +265.03754 3392924 +266.0267 4981454 "Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5" +266.99908 783587 "Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5" +278.06351 779103 "Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4" +279.05914 1286307 "Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True" +289.04303 4372278 "Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True" +290.04575 493354 +321.0693 4941843 "Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5" +322.07318 588946 +357.04806 474871 "Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3" +366.03793 3767676 "Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7" +367.04187 717367 +368.03458 1121896 +424.04294 459488 "Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5" +468.05713 2012242 "Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True" +469.06088 421565 +470.05493 611706 "Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6" +499.07523 4223521 +500.07913 956473 +501.0719 1360289 +527.06891 2237542 "Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True" +528.07196 522505 +529.06592 697506 + +NAME: Iprovalicarb isomer 1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2168.3 +PRECURSORMZ: 320.98038 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +72.08074 14519205 "Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +73.08411 697146 +77.03855 1837176 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04641 742947 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05423 695481 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05422 14242220 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05756 1252655 +93.06991 2146614 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +98.06003 28330892 "Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +99.06335 1647170 +102.04642 772286 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.0542 1188774 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" +104.06201 1082611 "Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06988 815744 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +114.12777 1750228 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" +115.05428 5741236 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.08665 743835 "Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" +116.07058 63979284 "Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06981 14891238 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06505 5768904 +119.08548 32577108 "Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08071 8414821 "Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +133.08855 778963 "Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09634 64237244 "Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09962 6608832 +143.08147 1694330 "Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" +144.06549 743789 "Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" +146.05998 3150845 "Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +158.11757 6384783 "Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +159.12086 866015 +160.07564 925321 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +174.09135 1944117 "Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +202.12257 1851965 "Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" +217.14609 684693 + +NAME: Ametryn +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1892 +PRECURSORMZ: 227.1199 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +68.02433 9808235 "Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.0447 4078254 "Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" +71.06036 3759593 "Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" +74.00588 3833089 "Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +84.9855 5145961 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" +85.10119 1885945 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +93.01962 2618563 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" +94.04 6076424 "Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True" +95.03523 1799436 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" +95.08554 1709399 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.05562 9752288 "Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.07609 2119226 "Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +97.1012 1281999 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.53622 6570441 +99.00115 3492720 "Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" +100.00895 2233796 +102.01203 1403994 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" +110.0713 3731134 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05395 9167422 +112.06174 1730160 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" +116.0277 2250302 "Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +117.04807 6287110 "Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True" +122.07124 10020911 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" +123.06644 3065939 "Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" +127.00727 2391524 "Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" +128.02766 4312759 "Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" +136.08691 1872683 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" +137.08215 2509885 "Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" +138.07742 7687838 "Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08522 3917580 +140.09297 1770742 "Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" +141.02287 1683334 "Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" +142.04338 6155572 "Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True" +144.05907 1841127 "Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +152.02768 2076616 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" +152.09306 8828590 "Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" +153.02289 1943011 "Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True" +153.1134 1270656 "Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True" +155.03853 17006082 "Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" +156.03374 6285249 "Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" +157.04167 6153612 +166.10879 2167673 "Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True" +168.088 1748061 "Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS" +169.05429 7990112 "Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" +170.04948 50233000 "Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" +171.06981 10662595 "Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" +172.04526 2664676 +181.13219 2167730 +182.04959 1668567 "Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" +184.06522 25295068 "Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" +185.07297 40896188 +186.07631 4035499 +187.06874 1815347 +194.14006 2668936 "Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5" +196.06517 1701454 "Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" +199.08858 3224344 +210.08073 2327735 "Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S" +212.09642 86638008 "Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True" +213.09966 7856254 +214.09215 4013275 +224.15065 1275124 +226.11214 9716749 "Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S" +227.11986 118700784 "Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False" +228.12334 13148933 +229.11568 5594496 + +NAME: Azoxystrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3076.1 +PRECURSORMZ: 403.11612 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N +INCHI: +SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +75.02294 2466661 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 2049972 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +83.08547 1249187 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +89.03854 2287948 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.0464 924740 "Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +95.0855 1271423 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +102.03373 1162158 "Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True" +103.05418 1010422 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06196 932925 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06987 978842 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +114.03381 1308682 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +115.0542 907024 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04939 1027203 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +128.04935 1014312 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.04462 2786119 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.03984 2875410 +133.02832 2291071 "Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2" +133.10109 2413037 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +144.04436 1735877 "Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True" +145.02834 2750068 "Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2" +147.04398 1037474 "Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True" +147.11668 1044047 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +156.04422 1568908 "Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True" +171.05507 900727 "Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03918 7931940 "Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04269 970708 +176.04671 1090601 "Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False" +187.05011 1025108 "Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True" +191.07014 4876508 "Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True" +195.05528 904446 "Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O" +200.03412 1194517 "Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04196 973990 "Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False" +210.04224 1336629 "Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5" +216.06543 1954735 "Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True" +229.06074 3743143 "Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True" +253.06059 3674686 "Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True" +272.0817 890855 +273.06576 2007506 "Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True" +288.07666 1016603 "Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True" +300.07663 7335414 "Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True" +301.0853 4271009 +312.07681 1148153 "Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True" +314.0921 2453426 "Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True" +328.07147 7575222 "Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True" +329.07947 4181228 +330.08286 3101242 +340.07129 858711 "Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True" +344.1029 82633208 "Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True" +345.10632 24169088 +346.10928 3387674 +356.06644 1764249 "Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True" +359.09009 1066460 "Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False" +360.09766 10727462 "Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True" +361.10132 2342812 +372.09781 9837391 "Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True" +373.10117 2189120 +388.09259 21474178 "Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True" +389.0961 4750262 +403.11612 1865863 "Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False" + +NAME: Benalaxyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2388.6 +PRECURSORMZ: 325.16748 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05426 53594916 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05759 4553482 +103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.0651 8048281 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" +148.11203 242091696 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.11537 26461248 +162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +176.10707 61905332 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" +177.11034 7250766 +202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" +204.10211 29720764 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" +205.10539 3782631 +206.11768 51674160 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12549 27718816 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" +208.12889 3976375 +234.11256 24516968 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +235.11583 3156373 +239.13057 2606493 +266.15402 25079834 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" +267.15729 5023788 +293.14099 8124682 +325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False" + +NAME: Benzoximate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1925.6 +PRECURSORMZ: 344.98682 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18ClNO5 +INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N +INCHI: +SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3" +125.98657 190933 +126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4" +127.98357 108224 +140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" +142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl" +143.00711 114246 +143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" +154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO" +154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True" +155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False" +156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl" +169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2" +170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2" +179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5" +183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" +184.99551 323424 +185.98914 841734 +194.99594 192031 +196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4" +197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False" +197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3" +199.01553 8251376 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" +200.01884 840337 +201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" +202.01592 292766 +213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False" +291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5" + +NAME: Boscalid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2830.2 +PRECURSORMZ: 342.03207 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl2N2O +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" +84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +111.11678 1579215 +111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" +112.99812 5925957 +113.99184 16379348 +114.04636 1426646 +115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +138.04636 2105353 +139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.98964 132083136 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" +140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +140.99293 8896231 +141.98671 40299688 +142.99008 1800805 +150.04628 1338520 +152.06192 1795807 +164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N" +166.06508 15334133 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" +167.07283 19326010 +168.07613 2184450 +201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False" +202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True" +203.03085 2278382 +204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" +205.0369 1603450 +206.03064 4100392 +230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True" +231.03989 1716098 +232.03372 2693833 +271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True" +305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O" +307.06305 18464352 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" +308.06641 3455549 +309.06009 5247268 +325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2" +327.02606 2646276 +342.03207 60513996 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" +343.03546 12110831 +344.02899 39416760 +345.03244 6461329 +346.02585 4806558 + +NAME: Butafenacil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2741.7 +PRECURSORMZ: 474.08041 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H18ClF3N2O6 +INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True" +123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" +179.98451 107604368 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" +180.98781 9480369 +181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" +182.98496 3204502 +196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" +331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" +332.0123 40438952 +333.00571 93260048 +334.00922 12213344 + +NAME: Carbetamide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2009.3 +PRECURSORMZ: 236.11537 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N +INCHI: +SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +71.08548 423636 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.08071 1121773 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +74.05999 560945 "Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True" +77.03852 1769406 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04163 4604632 "Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04943 3792902 "Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 10387390 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06061 726705 +106.06508 1088479 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +119.03651 36487572 +120.04418 8339605 "Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.06462 1033952 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +132.04425 397155 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +137.04704 503329 +165.07835 913559 "Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False" +236.11537 863660 "Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False" + +NAME: Carfentrazone-ethyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2335.6 +PRECURSORMZ: 411.03686 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14Cl2F3N3O3 +INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 83 +92.03083 2989349 "Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +100.0184 2880284 +107.0294 7356293 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" +108.02464 2271625 +114.03411 2044626 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +120.03726 4677524 "Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True" +121.03249 2838956 +132.02472 6766765 "Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN" +133.0325 5751414 "Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3" +134.04034 20300992 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +135.0437 3240649 +140.99048 5464409 "Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +141.98579 2634195 "Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True" +143.00621 4396816 "Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True" +146.05295 1797738 "Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3" +148.03087 3884962 +149.0031 2127424 "Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2" +150.03536 2391859 "Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO" +151.01921 1999321 "Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2" +153.9984 2180890 "Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3" +156.00136 3683077 "Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True" +157.99846 2304854 "Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2" +168.00153 11854331 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +169.00922 7277784 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.9985 5966918 "Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2" +171.00629 4450250 "Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O" +183.99648 2842007 "Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.0121 2117884 "Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.9886 1847610 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99648 2907305 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00421 3954684 "Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2" +211.00743 1882578 "Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +220.99178 1833613 +222.98349 2975696 "Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O" +233.0163 1853116 "Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO" +234.02422 2180042 "Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O" +240.03397 7686234 "Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True" +240.99802 6146740 "Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F" +242.03098 3447396 "Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N" +242.99516 2353624 +252.03424 2224340 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +254.04965 4296016 +262.01852 5180725 "Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True" +268.99286 3077011 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +272.04721 4687647 "Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True" +280.02911 3772010 "Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0253 2701175 +284.04031 2546471 +288.01071 2058602 "Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03091 53820300 "Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +291.03452 5961073 +292.02795 19981580 +293.03131 2331669 +302.03116 7990076 "Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.03906 9509821 "Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +304.04721 7238344 +305.03616 3531345 "Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2" +306.04404 2830982 +310.01971 97518968 "Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO" +311.0231 13170702 +312.05963 172367152 "Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2" +313.0632 23141854 +314.06525 2795640 +330.02597 86525896 "Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True" +331.02948 11676124 +332.02289 26262102 +333.0264 3721159 +340.09131 77820152 "Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True" +341.09482 12365507 +342.1069 2955619 "Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True" +345.99649 7844934 "Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" +348.03662 17396120 "Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True" +349.03992 2433583 +350.03354 4801747 +366.00275 3137490 "Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True" +368 1942974 +375.06021 12855928 +376.06799 34141896 "Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True" +377.07153 9142426 +378.06482 10322802 +392.03836 2315317 "Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True" +411.03686 7314684 "Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False" +413.03375 4684688 + +NAME: Fenhexamid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2416.6 +PRECURSORMZ: 301.06299 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17Cl2NO2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI: +SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +67.05418 315712 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +69.06982 1262124 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +78.04639 365633 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 204412 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.01305 309238 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" +81.06986 479257 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08547 566239 "Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" +84.98392 190844 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.9632 132537 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +95.0855 190292 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10114 12747316 "Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +98.10448 973926 +111.11678 283649 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +111.99484 169272 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +113.00259 953304 "Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO" +114.01045 184618 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" +114.05494 196644 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" +114.06747 175104 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +114.99965 383057 +115.05417 257880 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +131.08545 144666 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +140.99748 213133 "Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False" +143.01329 156905 "Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False" +147.08028 133592 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +147.97139 486390 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.02322 131728 +149.96851 347678 +175.9664 820653 "Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True" +176.9742 9400059 "Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False" +177.97751 1200199 +178.97119 6204536 "Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl" +179.97453 464452 +180.96822 983550 +202.95342 140610 +210.03159 138444 "Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True" +246.00815 240787 "Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True" +248.00539 215701 "Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N" +265.08597 156099 +266.09409 5561026 "Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True" +267.09729 854587 +268.09103 1699304 +269.09451 212357 +301.06299 2102136 "Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False" +302.06625 296305 +303.05997 1279968 +305.0571 217502 +337.25253 208277 + +NAME: Flutolanil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2130 +PRECURSORMZ: 323.11285 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16F3NO2 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +95.02916 5222054 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" +125.01975 11195419 "Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" +126.02751 4393175 +145.02596 124939176 "Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" +146.02924 8807805 +173.02095 416693760 "Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True" +174.02414 35173332 +261.05972 4891064 +281.06586 119870648 +282.06924 17782550 +323.11285 45159680 "Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False" +324.11627 7379946 + +NAME: Furalaxyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2065 +PRECURSORMZ: 301.13083 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +67.0178 1723325 "Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True" +77.03854 5660114 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 4654814 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +91.05422 3324884 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +94.0288 2139984 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01271 165888592 "Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True" +95.04908 4034548 "Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.01599 9070351 +103.05417 4310052 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06986 4528006 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +115.05416 1748943 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05722 8846179 "Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.065 1805347 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.0807 2435683 "Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +122.05994 1934632 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +128.06195 1886376 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.06508 4032748 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07289 8212096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08067 12532967 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +146.09633 23110126 "Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.09969 2591270 +152.0705 36897056 "Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2" +153.07381 3222850 +180.06541 3339126 "Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True" +186.09129 3785484 "Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True" +198.09126 2829065 "Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True" +206.11754 6172222 "Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +214.08615 8130932 "Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True" +215.09428 1803418 +224.1069 6064689 "Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" +225.11479 17137668 "Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False" +226.11801 3498700 +240.10178 1803909 "Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True" +241.10977 3925816 +242.11732 84687088 "Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True" +243.1208 13735895 +269.10446 15409011 +270.10803 2256730 +272.12784 2147333 "Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True" +283.12021 5795785 +301.13083 3445092 "Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False" + +NAME: Kresoxim-methyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2211.3 +PRECURSORMZ: 283.116 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H19NO4 +INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N +INCHI: +SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +77.03858 12785022 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 3571898 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05424 6095619 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +89.03858 39026684 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04644 10320717 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05424 19713578 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05759 2260997 +103.05422 4084599 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06203 3519607 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06992 7965302 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04916 6797017 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.04175 7662310 "Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N" +116.04947 197376816 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.05718 36808380 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06502 21245882 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04909 6188069 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06519 29361994 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07294 95346096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08067 57074132 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08402 5461275 +143.03659 4490311 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" +146.06 15214867 "Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True" +162.09134 7388268 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +175.06282 3245104 "Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" +194.0965 2935367 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +206.08124 54662560 "Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True" +207.08458 6008660 +222.09142 2183536 "Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True" +282.11252 9046595 "Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True" + +NAME: Mepanipyrim +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2096.6 +PRECURSORMZ: 223.10979 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI: +SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +77.03848 5661710 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04155 6049828 "Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +110.54695 6425300 +181.07573 7246277 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +206.07114 8287378 "Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3" +207.07892 50273088 +208.08672 15847723 "Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True" +220.08693 22629468 "Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3" +221.09474 75833680 +222.10222 539633280 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.10979 114378392 +224.11314 15935592 + +NAME: Mepronil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2296.4 +PRECURSORMZ: 269.14062 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +89.03848 7540917 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04636 5762414 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05412 137469840 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05744 10381746 +118.06501 4543004 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.049 351015808 "Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True" +120.05224 24896342 +209.08339 6233174 +210.06729 83580528 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" +211.0706 10648527 +227.09376 41167596 +228.097 5025446 +269.14062 70439304 "Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False" +270.14395 12407774 + +NAME: Metalaxyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1906.8 +PRECURSORMZ: 279.14627 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 97 +67.05415 771076 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +68.04942 398100 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" +69.06979 2245802 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07765 1773012 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 6356936 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.08068 8960786 "Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +77.03848 4372800 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04635 417013 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05415 4274044 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.05747 437720 +81.06982 883297 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07764 611856 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08543 1503266 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.0807 2853819 "Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" +85.1011 7951124 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.10442 1265098 +89.0385 498041 "Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05416 4054940 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06197 421377 "Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" +93.06981 624388 "Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" +95.08547 780305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.05998 5638992 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +99.11678 2043685 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.04627 439098 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05412 3446106 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0619 932192 "Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06979 5336214 "Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.0731 860614 +111.11669 992654 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +112.1245 495493 +113.13229 1136011 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +114.09128 792773 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +115.0541 1175477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04933 940675 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.05716 7841214 "Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06493 3353342 "Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.08542 3184780 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.08065 3610418 "Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.10103 4544804 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +124.11198 738170 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.13235 444195 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" +126.12759 3086190 "Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N" +127.148 1515936 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06186 1250718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 646195 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.08615 13139966 "Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2" +131.07282 7020460 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08061 20600808 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08394 3044672 +134.09622 605022 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +141.16367 419499 "Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21" +142.12256 507612 "Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO" +144.08063 2151072 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +144.13818 5670412 "Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO" +145.08844 3157530 "Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +145.1414 486315 +146.09624 19562730 "Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.104 3126748 "Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" +148.11185 7596170 "Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.09595 2053932 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +153.12717 696551 "Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O" +156.0806 593934 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08102 1609695 "Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3" +160.11191 33781196 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.11525 3387638 +162.12752 10841698 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +163.09897 3116548 "Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +172.11186 1399410 "Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N" +173.11975 823108 "Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3" +174.09122 8416312 "Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +175.0946 1173255 +181.08557 412678 "Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3" +189.0908 379140 "Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2" +189.11456 427644 "Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False" +190.12242 16487611 "Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True" +191.1257 2065948 +192.13803 13798303 "Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +193.1414 2063304 +195.11705 890718 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" +198.14867 410275 "Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2" +202.08604 7526020 "Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" +203.08934 849353 +204.10204 428773 "Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True" +206.11742 25900726 "Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12065 1845016 +217.10959 1271715 "Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False" +220.13304 10908959 "Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" +231.12523 1057054 +232.12851 511815 +234.11226 8446854 "Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +235.11552 1353586 +247.11998 1411319 +249.13573 2827348 +266.211 350558 +268.22681 587317 +277.17957 943727 +279.14627 920666 "Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False" + +NAME: Myclobutanil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.7 +PRECURSORMZ: 288.11359 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17ClN4 +INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03995 7425222 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 2551516 +89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.01853 1658755 +127.01221 6991392 +128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07759 670450 +136.00742 1260442 +137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.01851 1556720 +139.01221 3999783 +140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 1093221 +143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.01045 32701960 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +152.03859 30460868 +153.04193 3772260 +154.03566 6962086 +155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +163.01825 8436625 +164.026 9636127 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" +165.01537 3981659 +165.02953 1337405 +166.02313 3174668 +167.07288 728301 +170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True" +171.10411 3145556 +176.03871 3654913 +177.03401 1250622 +178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" +179.02441 64768152 +179.06207 19659202 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.0277 7309216 +181.02135 21176028 +181.05907 6404916 +182.02467 2366087 +182.06247 814643 +184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True" +191.04959 689840 +192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True" +206.07307 7049906 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" +207.07628 809241 +208.06995 2040189 +218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" +219.08092 2120840 +220.08389 665818 +245.05876 13485711 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" +246.06206 1734494 +247.05577 4295750 +288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False" + +NAME: Oxadixyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2295.7 +PRECURSORMZ: 278.12595 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05418 14251144 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0575 2244859 +93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" +102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 10250152 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.07317 2086755 +111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0651 7673890 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.05232 11488664 +128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08403 5657732 +134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True" +146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False" +148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True" +159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True" +160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True" +162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +163.09906 9484442 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +164.10254 2538291 +165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3" +167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3" +168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3" +182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO" +192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +206.10471 492709 +209.01163 349743 +210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" +211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4" +228.09721 797010 +233.09195 6278266 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" +278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False" + +NAME: Picoxystrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2105.4 +PRECURSORMZ: 367.1023 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16F3NO4 +INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N +INCHI: +SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +93.02094 1731268 +102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.05753 4204220 +105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +114.04632 2434117 +115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05752 7919551 +117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True" +127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False" +128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False" +131.04907 26983126 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05238 3784774 +133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True" +135.02893 2636268 +143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True" +145.06473 159753008 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.06805 21593294 +146.07242 40491364 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False" +147.07585 5120249 +147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" +158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" +161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" +172.0518 20046408 +173.05965 37334512 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" +174.063 5367039 +177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True" +189.05454 24535516 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" +190.05778 3239694 +204.07812 28421564 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" +205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True" +234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2" +247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3" +248.06845 2100836 +256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO" +266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True" +275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False" +276.06357 5683552 +292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True" +303.05005 65795372 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" +304.05344 10952092 +306.07373 1680585 "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True" +316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True" +320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True" +335.07614 78578832 +336.07941 13873252 + +NAME: Piperonyl butoxide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2431.9 +PRECURSORMZ: 338.20828 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30O5 +INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 37 +77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True" +91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +118.07756 34006672 +119.08542 42684624 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" +120.08876 4007436 +129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True" +131.04904 38356528 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05238 4272917 +133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True" +135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True" +136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False" +145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False" +147.08028 37996860 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" +148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False" +149.05957 69723600 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.0629 6700390 +161.05957 43727944 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" +162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False" +163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True" +164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False" +165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True" +175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True" +176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" +177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" +178.09392 10456736 +191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" +193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" + +NAME: Prometon +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1691.2 +PRECURSORMZ: 225.15822 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +68.02428 2751624 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" +69.04466 3023601 "Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" +69.06982 3461157 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 1132808 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +82.03992 976039 "Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True" +83.0603 5070169 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04434 2236411 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" +84.09331 1905358 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +86.0348 1494627 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +94.03992 2474922 +95.02392 1317086 "Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O" +95.08546 1031009 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10114 760159 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +97.55541 4614178 +98.07116 1062604 +99.06643 1358655 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05044 5048070 "Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +101.07087 1970438 "Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O" +109.03963 1267097 "Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O" +110.07121 6065328 "Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05386 10663729 +112.05042 14114718 "Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" +113.05373 766483 +125.04566 2500833 "Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" +126.06604 7498278 "Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +127.06126 1491442 "Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True" +136.05043 4338152 "Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O" +140.05655 3208977 "Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" +141.06436 12512639 +142.07219 993906 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07695 10450584 "Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" +154.07194 1025389 +155.08 5296018 +166.07234 1408358 "Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" +168.08786 73700896 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.10817 11117154 "Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True" +180.08786 3734828 "Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O" +182.10362 5242794 "Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" +183.11137 45775268 +184.11462 4015244 +194.10358 1547560 "Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" +208.11917 1591794 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" +210.13475 60775824 "Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13792 7628588 +224.15044 6317938 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" +225.15822 34927512 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" +226.16138 4281480 + +NAME: Pyracarbolid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2019.9 +PRECURSORMZ: 217.10979 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +77.03856 3917021 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05422 8946827 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.04912 9052159 "Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True" +97.02841 32641360 "Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True" +97.0648 4010509 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +107.04912 23107798 "Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +125.05966 209932592 "Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True" +126.06287 15527146 +200.08316 4349250 +217.10979 13746689 "Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False" + +NAME: Pyrimethanil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1769.7 +PRECURSORMZ: 199.10992 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +77.03851 6917426 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04161 7067286 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04941 4758966 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +118.05241 4881936 "Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False" +156.06802 5442062 "Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.07593 6352328 "Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +182.07121 4998301 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +183.07904 18841738 +184.0869 7320156 "Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True" +197.09485 12245212 +198.10246 463726176 "Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3" +199.10992 118485328 "Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False" +200.11342 13797146 + +NAME: Pyriproxyfen +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2557.7 +PRECURSORMZ: 227.10194 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N +INCHI: +SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.03853 12218802 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.03381 30040410 "Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True" +91.05421 4334393 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +96.04433 71901920 "Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True" +97.04771 3934567 +97.10114 4101759 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +108.04433 8009188 "Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True" +115.05418 13444807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.065 3962260 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +128.06197 10594038 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06976 17224908 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +136.07562 390083008 "Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.07886 35430156 +141.06972 4588901 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +157.06473 6020804 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.07248 5055606 +185.05966 11054870 "Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" +186.06741 15058622 +197.09601 9038012 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +226.09866 33798860 "Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False" +227.10194 5443980 + +NAME: Quinoxyfen +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2403.2 +PRECURSORMZ: 306.99536 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8Cl2FNO +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +71.08535 3690320 +75.02278 3871532 "Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +83.04893 7475662 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" +83.08531 9634577 +84.09316 5193550 +90.52194 4003744 +98.01487 11763705 +99.02267 8747314 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98373 3732242 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +112.04707 9610601 +114.03354 4868726 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +119.08525 16197961 +124.01791 5321805 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" +130.0576 18882054 +132.98357 16983532 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.99133 4908878 +134.98061 6085901 +136.01297 4568482 +147.06477 9921253 +161.00224 23929276 "Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False" +162.99937 7232312 "Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F" +168.96019 7129829 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" +170.95718 5383302 +181.04431 8330200 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" +182.05223 5141030 +195.97105 6089922 "Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True" +197.96817 3776264 +208.05524 20631402 "Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN" +209.06306 8008645 +236.0501 8847499 "Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True" +237.0578 349800608 +238.06108 55286884 +239.06459 3858008 +271.01874 38827492 +272.02661 143817152 "Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True" +273.02982 34825972 +274.02362 45996124 +275.02686 7083212 +306.99536 52685308 "Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False" +307.99881 9384550 +308.99237 33495866 +309.99588 4949194 +310.9892 4556004 + +NAME: Triadimefon +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1987.9 +PRECURSORMZ: 293.09201 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16ClN3O2 +INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +69.0698 1111708 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.03993 3578126 "Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +72.98389 2018372 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +75.02289 4509864 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +82.03992 4331602 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +85.0647 1211007 "Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True" +85.10111 1192896 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +90.03378 893639 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +98.9995 10137261 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00732 2389553 +100.9966 3175428 +102.0044 813722 +110.0348 9071550 "Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99942 4061353 "Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.99646 1324681 +118.05241 892837 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +125.01516 2088936 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.01041 3333168 "Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN" +126.99438 14433380 "Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" +128.00217 21751192 "Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" +128.99136 6179512 +129.00554 1921449 +129.99927 6730274 +131.08539 647877 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +138.01036 1247783 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99438 6660464 "Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00558 3023264 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.00693 790928 +140.99138 2428412 +144.05545 785409 "Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3" +153.02124 2952232 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.00525 2240945 "Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True" +154.09735 1305613 "Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True" +155.01819 1224395 +156.00227 835126 "Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13" +166.00534 1217571 "Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True" +172.05035 4324536 "Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True" +173.0583 1008394 "Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False" +174.06609 1254813 "Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True" +180.03217 12462942 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +181.01613 26446568 "Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02908 6648468 +183.01324 8108028 +184.01648 818744 +208.02708 64727580 "Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" +209.03032 7561306 +210.024 20549652 +211.02725 2310860 +236.02193 3909898 "Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True" +238.01897 1212142 "Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3" +258.1236 1083963 "Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True" + +NAME: Trifloxystrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2399 +PRECURSORMZ: 378.11429 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19F3N2O4 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI: +SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +76.03077 2349120 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 3529780 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.0386 27915740 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04646 9030304 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +95.0292 2826183 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" +102.04642 1818823 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 6413380 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04949 5908103 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.06995 4269123 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +114.02768 1992198 +115.05432 5094566 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04951 159353312 "Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05725 31307394 "Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06508 21118198 "Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04916 8297934 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +125.01978 6490344 "Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" +126.02753 2362859 +127.03541 2791006 "Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True" +130.06522 32987810 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07297 94519544 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.04437 8298506 "Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08072 37190452 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.02596 3433208 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +133.08406 5287977 +143.03664 3247888 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" +145.026 37873796 "Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06004 27890482 "Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.0634 2722816 +151.0354 6957766 "Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2" +152.03066 2688241 "Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N" +154.04631 2096854 "Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N" +162.05501 20077948 "Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True" +163.05827 2185726 +171.04164 3095879 "Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3" +172.0369 6809738 "Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True" +173.03223 6901336 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +174.05248 2669654 +175.0629 3863025 "Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" +186.0526 40954568 "Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +187.05591 5598345 +190.0499 50615364 "Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True" +191.05321 5328972 +198.0726 6824030 "Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True" +222.07617 18071806 "Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True" +223.07939 2056080 +317.08978 1625869 "Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True" +377.11093 3375252 "Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True" + +NAME: Zoxamide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2453.9 +PRECURSORMZ: 302.05176 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +71.08549 4894130 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +83.08546 2463866 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +85.10114 6136617 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03851 10426542 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +97.10114 2379100 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.99954 2727276 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +122.99947 21819862 "Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +124.00735 7248337 +124.99656 7716950 +132.9605 2578469 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.00223 2575326 "Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False" +158.9762 23522288 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.97955 2710254 +160.97324 14921559 +162.97024 2435100 +185.98726 3672400 "Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N" +186.97118 225511120 "Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True" +187.97441 22084182 +188.96802 144975712 +189.97128 13345054 +190.96501 23660854 +242.01321 2881578 "Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True" +258.04462 61431764 "Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True" +259.04797 7882094 +260.04159 39665400 "Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO" +261.04489 4999478 +262.0386 6661878 + +NAME: Secbumeton +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1805 +PRECURSORMZ: 225.15822 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +68.02428 2536474 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.00827 3625503 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.0698 3785026 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +83.0603 4367641 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +85.07596 5908666 "Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +90.5476 2567741 +94.03992 3164756 +96.05552 1798457 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03958 2743575 "Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True" +98.0348 1311716 "Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.05043 3726060 "Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +101.07088 3852229 "Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True" +111.05384 3881451 +112.05041 11375411 "Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" +122.07112 3966912 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True" +126.06602 5059724 "Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +128.08166 2311864 "Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +136.08681 1428437 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" +139.06131 3973089 "Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True" +140.08171 2328227 "Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True" +141.06435 4352568 +153.07692 1193145 "Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" +154.07214 15433577 "Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +155.0755 1336012 +166.07227 2575524 "Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" +167.09264 1201472 "Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" +168.08791 8918757 "Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09564 30957818 +170.09901 3806603 +180.08788 1459704 "Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True" +182.10356 2942981 "Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" +194.10364 2253251 "Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" +196.11914 107096280 "Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True" +197.12239 16705590 +210.13474 29017862 "Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13794 3186907 +224.15036 1578477 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" +225.15822 5872890 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False" + +NAME: Fenazaquin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2559 +PRECURSORMZ: 291.1489 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +91.05424 29796178 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05421 9813370 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.0699 7373558 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.05423 23424368 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06204 7080676 "Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06983 99141440 "Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07314 13615038 +128.062 12843312 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06981 18470830 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07768 15199084 +131.08551 15254890 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +143.08568 5312696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.03969 5917826 "Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True" +145.10114 482621536 "Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.0473 8142022 +146.10434 65757656 +147.05507 7510350 "Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True" +160.1246 89941752 "Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False" +161.12795 11839840 + +NAME: Spiroxamine_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1859.1 +PRECURSORMZ: 296.25861 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +72.08073 17986270 "Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +84.08079 1907223 "Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" +98.09646 2189047 "Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" +100.11201 89679136 "Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +101.11532 5341148 +126.12765 8918089 "Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13825 3147086 "Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" +198.14877 2667614 "Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" + +NAME: Spiroxamine_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1907.2 +PRECURSORMZ: 283.24594 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +70.07771 1247348 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.08553 4438380 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" +72.08075 21681590 "Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +84.08082 2702855 "Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" +85.10118 5379790 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" +86.0964 1119075 "Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True" +98.06005 1898973 "Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True" +100.11203 108052168 "Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +101.1154 7179882 +115.05421 1144964 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +126.12769 10329190 "Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +127.13104 1127004 +134.09638 1242509 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08075 2208945 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +144.13828 3677776 "Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" +198.14885 3092894 "Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" +231.12546 1844877 + +NAME: Amitraz +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2563.6 +PRECURSORMZ: 293.18842 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H23N3 +INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +77.03853 11607512 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 3381960 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 11829517 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.05753 1057981 +89.03851 1668980 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05421 7738122 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06988 1955324 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +102.04637 1256329 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05418 10678335 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.062 2496212 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06987 6488164 "Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06508 40154944 "Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True" +107.06845 4356810 +115.05421 1151959 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04944 2413715 "Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05724 24576690 "Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.0776 28662476 +119.08104 3739030 +120.08071 35937676 "Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True" +121.08849 68741432 "Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09184 6032280 +130.06511 11820231 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07291 27909958 "Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False" +132.08066 103503696 "Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True" +133.084 13301065 +134.09628 3450954 "Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True" +144.08072 3276743 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07594 6188317 "Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True" +146.09634 5274995 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.09152 92532976 "Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True" +148.09486 9753271 +161.10727 32238742 "Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True" +162.11499 83085216 +163.11838 12535005 +173.10735 1486529 "Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2" +188.11812 2114602 "Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True" +235.13565 2382583 +236.14351 2829296 "Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N" +251.15424 1533619 "Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2" +278.16504 2814606 "Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True" +293.18842 24218958 "Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False" +294.19205 5052510 + +NAME: Tebufenpyrad +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2493.5 +PRECURSORMZ: 333.16003 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24ClN3O +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI: +SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +77.03853 2877176 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05422 2512908 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +87.99484 4861388 "Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True" +89.03854 3264413 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +89.99192 2873234 +91.05421 22371154 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05753 2301532 +93.0699 3418672 "Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +102.0105 3291047 "Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True" +103.05419 4268392 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06199 3615081 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06987 5529640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08545 2127991 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05418 14258487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06199 5879878 "Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.02132 8892781 "Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.0698 27745264 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.0731 4349384 +119.01841 2942055 +119.0855 8165821 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +128.06195 6287362 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06976 5933126 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07758 3589078 +131.08546 44846744 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.08881 12037016 +133.05216 4645752 "Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True" +137.07089 23555546 "Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True" +137.54066 8103763 +138.0742 3011482 +138.5392 2579362 +143.03706 4181064 "Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True" +144.04482 2473391 "Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False" +144.54854 4239772 +145.05261 47529640 "Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.547 2614779 +146.0511 4441021 "Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3" +146.09631 15292979 "Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True" +146.54582 2953878 +147.04968 18922556 +147.11673 12873837 "Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +148.05313 1843369 +154.01645 1839312 "Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3" +156.00835 2526016 +157.01627 5371576 "Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True" +162.12766 8924288 "Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True" +171.03189 174450112 "Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True" +172.03517 15673886 +173.02895 56183212 +174.03224 5110298 +186.04279 1936422 "Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True" +233.08395 10794300 "Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2" +235.08106 3647113 +276.08981 98093144 "Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True" +277.09296 13057832 +278.08682 30611084 +279.08997 4089308 +282.15985 2340008 "Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True" +298.19141 13136337 "Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True" +299.19492 2479793 +318.13675 141960256 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True" +319.14026 25396170 +320.13373 47133412 +321.13733 8027026 +332.15216 2121202 "Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O" +333.16003 83549104 "Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False" +334.16354 16365051 +335.15695 26029278 +336.1604 4816209 + +NAME: Fludioxonil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2240.8 +PRECURSORMZ: 248.039 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6F2N2O2 +INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +74.01506 2560404 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 2499592 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +76.03072 1932115 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.02596 2872929 "Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False" +91.05421 1502435 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.01508 1461822 +99.02288 5892805 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03066 7558721 +101.02599 4236434 +103.0416 1597933 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" +126.03379 3614468 "Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N" +127.04155 53577140 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.04486 8547145 +153.04465 17119120 "Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2" +154.05235 38278996 +155.05572 4050292 +172.06296 1580267 +181.03955 2256112 "Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True" +182.04744 29946102 +183.05075 3657360 +228.03278 2432179 +247.0314 1796512 "Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2" +248.03903 137873440 "Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False" +249.0423 18584974 + +NAME: Terbumeton +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1721 +PRECURSORMZ: 225.15813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" +71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3" +83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" +85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O" +96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +97.55536 4262068 +98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" +112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" +115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True" +125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" +126.05344 3163076 +126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +127.06927 1662572 +128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O" +138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False" +140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" +141.06429 13562389 +142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" +154.07208 45041368 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +155.07546 3578896 +167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" +168.08786 16019429 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09558 80798384 +170.09889 9169392 +178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True" +182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" +183.11128 841088 +193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O" +194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" +208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" +210.13466 83269656 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13805 9524882 +225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" + +NAME: Rotenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3213.7 +PRECURSORMZ: 394.1413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N +INCHI: +SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.0542 248058 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.10448 225622 +102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10895 398608 +112.12008 208757 +113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +126.13575 211181 +129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False" +135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.12456 468881 +137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.1402 500997 +147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4" +147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True" +149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True" +149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True" +161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05456 2532605 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23" +181.19492 267817 +184.08824 134300 +191.07013 7441212 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" +191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" +192.07793 12469603 +193.08139 1272201 +207.21068 141538 +208.03099 189864 +209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6" +209.22642 201961 +210.23418 133566 +217.1951 134636 +225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6" +233.22633 181135 +235.24205 258281 +249.25755 153322 +259.24197 188776 +266.9989 167096 +267.99851 144434 +334.35998 139131 +341.01746 175825 +355.06952 158517 +371.36783 165968 +373.38281 207009 +394.1413 2272460 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" +395.1441 542636 +400.98468 216548 +454.45151 134526 +474.51309 205759 + +NAME: Enilconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2158.3 +PRECURSORMZ: 296.04837 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14Cl2N2O +INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N +INCHI: +SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +73.02836 73657 +75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.04401 151683 +101.05967 70822 +102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +114.0675 83323 +115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +125.05963 121195 +129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.00735 190434 +137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO" +137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.9996 254822 +139.01216 205093 +140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +149.02325 151483 +158.97618 1442028 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.9796 102208 +160.97324 879113 +161.97655 118529 +162.97024 178419 +168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2" +171.98398 752238 +172.95552 6895678 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95883 996626 +173.98106 456146 +174.95252 4388656 +175.95584 550967 +176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN" +176.94954 729650 +189.00444 83937 +203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True" +205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True" +207.04964 87725 +215.00235 3063703 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +216.0058 271659 +216.9995 2029979 +218.00275 209716 +218.99651 393925 +225.09052 149396 +240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False" +242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO" +261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True" + + +NAME: Acibenzolar-S-methyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1900.6 +PRECURSORMZ: 189.06958 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" +75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" +81.98711 777270 +92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" +94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True" +105.98711 770082 +106.9949 11428787 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" +108.00269 4021920 +108.99075 855865 +109.10111 489586 +110.01839 451700 +121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +134.98975 13126589 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" +135.9976 7709681 +136.98555 1188804 +137.99333 451583 +138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" +139.97026 432759 +140.96266 636458 +147.08026 869596 +149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True" +152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +153.99037 2129880 +154.97833 1067059 +166.96188 7186869 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" +167.96518 649601 +168.95763 673209 +180.97748 35170308 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" +181.98511 18940586 +182.97327 4613394 +183.98112 1579728 +189.06958 567394 + +NAME: Bupirimate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2206.2 +PRECURSORMZ: 316.15631 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True" +81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True" +82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" +92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +108.01128 4199418 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O" +121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True" +122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True" +125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O" +136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.08202 728046 +138.10248 7999061 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False" +139.10579 730236 +140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S" +142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S" +148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O" +150.10251 8626553 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07399 729890 +151.1058 1906761 +152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True" +153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S" +164.08185 5859460 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" +166.09743 16583645 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10075 2375227 +178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True" +180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True" +184.06511 444855 +192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True" +192.14941 4699605 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" +194.148 4174560 +203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True" +206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O" +208.14435 38982920 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" +209.14763 5889499 +210.15059 421282 +212.0963 996508 +213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O" +224.09631 707638 +228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True" +230.05931 4356083 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" +273.10129 27072556 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" +274.10495 2763493 +275.09714 1297058 +301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True" +316.15631 8799023 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" +317.15994 1180201 +318.15164 455789 + +NAME: Buprofezin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.8 +PRECURSORMZ: 305.15527 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True" +72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +75.01368 3842790 +77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True" +87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S" +89.02927 647408 +91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True" +95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +98.0838 658472 +98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" +100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" +101.02482 798038 +101.98814 2186888 +102.01726 680412 +102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +104.04937 21201032 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.0572 38263748 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06498 27043344 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" +111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True" +114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True" +115.03233 12451006 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" +116.0527 6254160 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" +117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03644 13264936 +120.03978 1249149 +125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True" +129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07754 468043 +131.07619 8989051 +132.08072 2154241 +133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True" +138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True" +139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True" +140.1306 4615958 +157.07927 6574844 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" +158.05064 1341797 +160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +171.09488 17857656 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" +172.10262 19588170 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" +173.10608 2442936 +174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O" +174.09853 1518946 +175.08643 39715440 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" +176.08974 4391454 +185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True" +189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True" +190.10986 6276612 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" +191.11319 695721 +192.03493 2503641 +193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True" +193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.04613 411611 +216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True" +218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True" +230.12862 1520914 +248.09746 5890144 +249.10548 10520900 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" +250.10876 1654261 +251.10147 500988 +263.10828 914593 +277.16052 1711819 +290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True" +305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False" + +NAME: Carboxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2221 +PRECURSORMZ: 235.06619 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +87.99775 1982824 +88.98571 1033768 +91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +142.00845 1473116 +143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" +144.01938 6343194 +145.01186 4541606 +175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +190.00829 1004105 +218.03969 13584838 +219.04314 1551567 +235.06619 40728060 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" +236.06963 5109536 +237.0619 2110238 + +NAME: Ethofumesate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.4 +PRECURSORMZ: 286.08679 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N +INCHI: +SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" +79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +80.05753 715402 +81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05755 869818 +93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07318 1884048 +107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05416 9099168 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.05748 1180992 +117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +133.0647 24673474 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" +137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +138.06293 3112914 +143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True" +149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False" +161.0596 63782424 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.06293 8898819 +163.07518 10025008 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +164.07861 1258435 +179.07016 24611972 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +180.07346 2499862 +201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True" +207.1015 58338612 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" +208.1048 7812916 +241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +286.08679 18776166 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" +287.09027 2537814 +288.0824 1036230 + +NAME: Fenamidone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2516.1 +PRECURSORMZ: 311.10815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05415 17174370 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True" +113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True" +121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True" +131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +132.05687 5223785 +133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True" +146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True" +163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S" +180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True" +194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09154 2761186 +206.07457 32152276 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" +207.07802 3378894 +209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.11507 16279203 +211.11832 2385281 +223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True" +237.10208 73182472 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" +238.10997 95774784 +239.11317 16036299 +240.11644 1359291 +253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS" +268.09 129797872 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" +269.09351 20215544 +270.08588 6998940 +283.11356 8692036 +284.11704 1569478 +311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False" + +NAME: Fipronil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2045.7 +PRECURSORMZ: 423.93658 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl2F6N4OS +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +68.99461 1346919 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" +77.01337 4528715 "Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True" +103.02116 3849516 +108.98366 1313867 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +143.01024 6018750 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" +144.01804 1281707 "Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3" +157.01329 3070500 "Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4" +158.98062 2013222 "Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2" +165.9791 1405945 +176.97124 2994664 "Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True" +177.97906 7466558 "Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" +178.98674 4807916 "Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" +179.97603 2821886 +180.98376 1337006 +191.98204 2263140 +193.94951 2074406 "Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False" +200.94794 2103274 "Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3" +203.98227 1384896 "Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" +212.94786 33995708 "Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +213.95113 2608114 +214.94486 22072846 "Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5" +215.94827 2316038 +216.94199 3515533 +227.95871 5198549 "Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +229.95592 3306622 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" +240.95393 6238943 "Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +242.95123 4631945 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" +244.99605 5124992 "Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False" +246.00427 2451039 +246.99368 1638443 "Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4" +254.96957 14405399 "Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97292 1858478 +256.96661 9878153 "Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2" +258.96381 1684782 +261.957 1562958 "Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O" +262.96527 2787806 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +264.96182 1550626 +279.96765 1353794 +291.96481 1315585 "Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True" +297.00513 1762391 "Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False" +314.97131 1299116 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" +323.93695 2259060 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" +325.93387 1344970 +331.97385 6333364 "Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False" +333.97073 2126322 "Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O" +347.94443 3028228 "Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False" +349.94128 2109411 "Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False" +350.94784 12005144 "Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +351.95087 1640990 +352.94476 7928576 +354.94165 1534135 +366.9429 127051480 "Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" +367.9465 14381648 +368.93964 86149120 +369.94333 9944149 +370.93631 16368414 +371.94016 1816663 +419.94281 2215503 +421.94009 1400413 + +NAME: Flufenacet +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1983.7 +PRECURSORMZ: 363.06549 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13F4N3O2S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 54 +68.99458 2405859 "Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" +75.02289 1985338 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 825961 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.02126 448005 "Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3" +83.02909 2085901 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" +84.04432 758634 "Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +84.0933 817276 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +89.03849 422640 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05417 480702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +94.02126 394571 "Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" +95.02906 4055182 "Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" +96.00546 4117724 "Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True" +96.03686 932718 "Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" +97.04476 1788443 "Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True" +109.04474 4147387 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" +110.03997 2356412 "Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True" +111.04778 3086445 "Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False" +112.05556 695240 "Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True" +112.96658 820022 "Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True" +113.03963 727568 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +115.05412 453320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06973 363704 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.03213 956484 "Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S" +122.03992 19061436 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +123.01628 29383642 "Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True" +123.04766 17501984 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" +124.05554 7662666 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +125.05897 445801 +128.98531 475652 +135.04771 1270796 "Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False" +136.05559 25089632 "Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True" +137.02699 5897100 "Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False" +138.0348 3727725 "Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True" +138.07117 10043666 "Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True" +139.0746 801008 +150.07127 1521058 "Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN" +151.04269 1699024 "Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False" +151.07902 36125540 +152.05041 8870715 "Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +153.09457 2215945 "Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False" +154.98828 579110 "Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True" +169.97542 491365 +170.98326 973378 "Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True" +180.08177 534892 +182.98335 6314120 "Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True" +183.99114 766850 +184.97922 373121 +193.08958 535489 +194.09744 819553 "Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +209.99423 3366347 "Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS" +210.97816 29692308 "Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True" +211.98164 1752375 +212.97389 1390811 +321.01868 655355 + +NAME: Mefenacet +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2584.7 +PRECURSORMZ: 298.07681 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +77.03854 9911940 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04638 2854584 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05419 4362890 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +90.03384 1422298 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.0542 13867099 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05754 1650893 +93.06986 1244081 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.00275 1172523 +103.05417 1019380 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.04942 4766652 "Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True" +105.05729 9626220 "Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06509 9434674 "Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07289 3519172 "Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +109.01062 4782282 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" +118.06502 5698128 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.08547 1620257 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.0807 19676182 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.10107 1713179 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.00579 1256957 "Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" +123.01362 1246112 +134.05994 3095284 "Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True" +135.01358 949271 +136.02148 31541668 "Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" +137.02481 2533103 +138.01724 1434721 +147.06781 2978532 "Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False" +148.07555 6143927 "Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +150.00072 2031417 "Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True" +151.00856 1882259 +164.01634 3960766 "Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True" +191.00372 2454418 +192.01122 93661608 "Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True" +193.01466 9199599 +194.00702 4554545 + +NAME: Methoprotryne +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.7 +PRECURSORMZ: 271.14609 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +68.02429 3237640 "Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.04467 1980843 "Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" +74.00584 1805669 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +83.06033 1759297 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.98547 1185018 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" +91.05421 1017056 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +99.00109 1916721 "Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True" +103.03242 1646691 "Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True" +104.53618 1280731 +110.07122 1047715 "Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.06647 2805160 "Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4" +116.0276 1452935 "Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +123.06644 1248443 "Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True" +124.06157 1225469 +125.06952 2271818 +141.02286 1564597 "Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" +142.04334 1918782 "Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True" +151.09773 1099862 "Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" +152.09303 1897605 "Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" +156.03372 7881362 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" +156.04629 3267294 "Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False" +157.04176 2238600 "Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False" +158.04945 5333777 "Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True" +167.03853 3476070 "Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True" +167.11647 1715341 "Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False" +169.05418 3357100 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" +170.04941 16538437 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True" +171.05718 13720702 "Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False" +172.06044 1454175 +180.12428 2188352 "Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True" +182.0495 2520994 "Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" +184.06512 19747858 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" +185.06847 1640332 +196.06514 10009453 "Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" +197.08553 1393282 "Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True" +198.08072 16135952 "Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" +199.08856 5603662 "Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False" +200.09634 12864764 "Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True" +201.09956 1093345 +210.08072 1672255 "Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" +212.09636 25203208 "Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True" +213.10429 16322186 "Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False" +214.07558 7220538 "Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True" +224.09634 14646181 "Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True" +225.09969 1583058 +226.11198 18376224 "Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" +227.11526 1665484 +238.11202 1754669 "Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S" +240.12758 18078464 "Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True" +241.13609 4122948 +242.12337 1217556 +256.12244 99327616 "Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True" +257.12598 8494043 +258.11822 3980798 +270.13815 1037804 "Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS" +271.14609 1697297 "Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False" + +NAME: Metribuzin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1876.1 +PRECURSORMZ: 214.0882 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +67.05419 801538 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.0083 667030 "Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True" +69.06983 1162671 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" +74.00584 2005692 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +81.06986 672590 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.06508 4658182 "Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" +83.08547 697491 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +87.99635 1226043 "Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True" +89.01673 2175450 "Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True" +103.01981 1491654 "Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False" +108.0443 754066 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" +110.06 3538339 "Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.06778 1006754 "Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False" +114.03716 647022 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99599 2333842 "Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +128.02757 2936982 "Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S" +144.04634 5106646 "Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS" +150.06609 720383 "Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True" +151.07391 1992911 +152.08179 766927 "Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True" +153.04797 1845811 "Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S" +154.0432 1285874 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +170.07484 744977 "Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.06978 4384938 "Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True" +172.04121 682222 +182.03812 5648458 "Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.0416 674473 +184.05385 626962 "Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True" +185.08546 1371681 "Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True" +196.05399 825545 "Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS" +198.06944 59767564 "Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True" +199.07274 7960546 +200.065 2721404 + +NAME: Prometryn +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1894.1 +PRECURSORMZ: 241.13536 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +68.0243 4663041 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" +69.04468 4885187 "Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" +74.00586 2434556 "Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +83.06033 2455075 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.98547 2802096 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" +91.05421 1435098 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.01961 1485381 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" +94.03994 3073549 "Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3" +95.03519 1454417 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" +99.0011 1505298 "Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" +100.00895 1210374 +102.01202 1066587 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" +105.54401 7329300 +110.07125 4874787 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.0539 8469886 +112.06168 965425 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" +116.02763 2652706 "Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +117.04802 1787933 "Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S" +125.08212 1553684 "Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True" +127.00721 2344430 "Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" +136.06171 1044891 "Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5" +137.08211 1214460 "Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" +141.02283 1521055 "Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" +142.04332 5096922 "Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +143.03851 1509114 "Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True" +151.09767 964083 "Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" +152.02762 2442048 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" +152.093 6106622 "Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" +153.10071 955094 +156.03369 4671796 "Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" +157.04161 5455114 +157.0542 1713158 "Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True" +166.10872 3766818 "Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True" +167.11652 1286516 +169.05418 10233495 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" +171.0566 874144 +182.04953 1008481 "Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" +183.0699 1001339 "Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True" +184.06512 84709392 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" +185.0854 11696520 "Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True" +186.06079 3904119 +198.08076 5564978 "Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" +199.08852 24254688 +200.09184 2267287 +201.08435 1064042 +208.15568 889841 "Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5" +210.08067 1173850 "Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" +224.09645 1131748 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" +226.11194 45646604 "Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True" +227.1151 4563683 +228.10759 2150186 +240.12764 5354142 "Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S" +241.13536 64465888 "Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False" +242.13878 7597421 +243.13116 2947180 + +NAME: Propargite_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2426.8 +PRECURSORMZ: 350.15448 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O4S +INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +77.03854 779979 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05419 1498338 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06986 1786534 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05419 2018316 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06987 244543 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.08548 845730 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +105.06986 793528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04907 4399366 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05241 370940 +109.10114 332901 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +115.05417 793520 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06979 802699 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07758 275263 +119.04905 421262 "Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.0647 1076980 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" +129.06976 267886 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04909 1090078 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05692 905429 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" +133.06473 508552 "Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07248 268502 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08029 23095322 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08368 2209862 +137.09599 316792 "Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +145.0647 459215 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" +149.09601 401605 "Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.10384 1511618 +161.09601 630059 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" +173.09605 6407118 "Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" +174.09938 769866 +175.11168 943601 "Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" +201.05788 455517 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" +215.14302 903595 "Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True" +231.13788 1473476 "Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" +233.15349 412831 "Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" +246.16138 275709 +248.17697 1229712 +252.08124 308439 +257.22629 625929 +298.26538 1492759 +299.26819 279422 +335.1308 1240146 "Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" +336.13422 277221 +350.15448 1752990 "Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" +351.15787 379100 + +NAME: Propargite_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2429.5 +PRECURSORMZ: 350.15442 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O4S +INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +77.03853 2115179 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05419 3994768 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06985 6227834 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05419 6013970 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06987 1057452 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.0855 1864389 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05418 1119646 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06986 1985952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04907 10050027 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05241 764883 +115.05418 1909072 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06979 2358374 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07758 720160 +119.0491 1078581 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06471 2276538 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" +129.06978 566676 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07765 536101 +131.04909 1976360 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05692 1361339 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" +133.06476 1040249 "Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07257 551605 "Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08029 49002268 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08368 4826461 +145.06471 975978 "Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" +149.09605 725338 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.10384 3189173 +161.09599 995348 "Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" +173.09607 11496317 "Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" +174.09935 1474590 +175.11166 1373165 "Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" +201.05788 763159 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" +231.13791 3823428 "Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" +232.14111 578154 +233.15352 914475 "Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" +246.16122 689443 +248.17691 2648982 +335.13077 1641920 "Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" +350.15442 3318070 "Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" + +NAME: Thiofanox +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1214.2 +PRECURSORMZ: 216.09338 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H18N2O2S +INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(=NOC(=O)NC)CSC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +75.02605 60416 "Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True" +77.0053 4178080 "Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS" +78.04639 203694 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.00215 264803 +79.05421 120473 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +87.02605 49081 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +87.04398 46357 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.0385 85096 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +95.01586 1146694 "Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S" +99.04394 55321 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +103.05421 256537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +119.05223 1899486 "Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS" +120.05181 108943 +121.0647 93105 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.04709 79867 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" +137.06277 311484 "Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2" +139.05409 46318 "Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S" +147.08353 182780 "Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS" +161.09917 2048650 "Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS" +162.10258 255999 +163.09595 84577 +229.16202 45048 +326.96558 105184 +415.03626 53962 + +NAME: Cyazofamid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2429.8 +PRECURSORMZ: 324.04407 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13ClN4O2S +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +68.05757 30051 +72.08885 21557 +75.02291 44336 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03074 24724 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +96.09329 68699 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +98.0362 100837 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" +98.10448 52182 +101.05969 35187 "Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" +102.04636 120422 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.05417 590940 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" +104.06197 159550 "Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" +108.0113 2013884 "Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +110.00713 82522 +126.03108 46272 "Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2" +126.06741 71158 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +137.01483 44300 "Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True" +144.05693 57114 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +148.088 47403 "Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3" +148.12448 73111 +153.06973 30191 "Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True" +154.9716 20188 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" +155.06027 239677 "Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True" +157.10114 38775 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +164.02603 206900 "Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.06987 41795 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.02319 21663 +166.07762 74544 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +170.07248 39014 +179.0854 42134 "Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2" +181.06401 28108 "Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False" +181.0856 50782 "Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O" +181.10103 72555 "Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2" +185.09599 65187 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +185.13236 21304 +189.06988 45771 "Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S" +191.00096 26266 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" +191.17926 30623 +192.09311 33802 +195.04706 62914 "Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2" +195.08011 21798 +199.04224 161760 "Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS" +200.04561 24380 +205.19524 31504 +210.99072 34650 +211.07527 27111 "Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4" +212.08301 50252 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" +214.09418 27395 "Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O" +214.99512 20626 "Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S" +216.0323 127328 "Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.04033 283370 "Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False" +217.19499 23481 +218.0293 271966 "Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S" +219.03726 79008 +219.13796 22666 +223.0972 45096 "Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4" +223.13254 31991 +227.07349 135972 "Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O" +241.08882 35006 "Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O" +255.12271 33345 +324.04407 507207 "Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False" +341.01776 29535 +342.01791 27852 +355.06961 31833 +415.03693 20381 +429.08835 22286 + +NAME: Ethiprole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2434.5 +PRECURSORMZ: 395.79877 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9Cl2F3N4OS +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 268 +67.05418 8251 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.03342 17402 "Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" +75.02291 36378 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03853 78164 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 17703 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.04977 5693 +80.06197 10146 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +85.02835 11226 +88.05182 24016 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" +89.03852 24315 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +92.06199 13834 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06987 27387 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.94124 8717 +94.07764 26848 "Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3" +95.0491 16742 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.05685 16645 +96.09328 12804 +97.06475 21584 "Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +98.03619 34828 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" +99.04399 11154 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" +99.9823 5766 +100.05171 16567 "Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O" +100.12007 9856 +105.06985 31159 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04909 17709 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.0113 68506 "Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS" +108.09325 16361 +109.02848 8606 +109.06481 9484 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03622 18730 "Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O" +110.10894 16923 +112.05177 16815 "Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O" +114.06749 43337 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" +114.53461 5719 +115.03888 12526 "Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S" +115.05416 24575 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06194 17331 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +118.99783 10528 "Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS" +120.05692 7537 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.06469 7929 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.04389 5804 "Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4" +123.11668 21205 +124.07568 9974 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +124.12453 13749 +126.03115 7884 +127.05401 32892 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06192 34718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.07761 37721 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" +132.09325 39481 +134.0361 23094 "Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO" +134.07246 32099 "Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O" +134.9926 10758 "Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2" +136.08371 8576 +137.04169 16548 "Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S" +137.13237 39172 +139.03882 10973 "Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S" +139.05406 17928 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.0752 16400 "Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3" +139.14801 16844 +140.06166 14567 "Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3" +141.06975 21894 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.01015 33076 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" +143.08546 21197 +146.93822 5065 "Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O" +147.08031 18727 +148.12456 11841 +149.02324 56941 "Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S" +149.13238 56365 +150.06749 24260 +150.10379 14808 +152.06197 26659 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" +153.06972 18588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06023 64218 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.97936 13371 "Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S" +156.09329 13530 +156.96846 36715 "Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S" +157.10106 34565 +159.08028 18398 +162.14023 19695 +163.14796 39454 +164.02594 5439 "Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN" +164.15599 14829 +164.94885 8132 "Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S" +166.02309 12321 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" +166.07764 5619 "Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3" +166.16708 5279 +167.0854 29937 +169.06473 10308 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +169.19496 10286 +170.07246 18951 "Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O" +172.08806 6244 "Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3" +173.09592 19037 +174.02461 22540 "Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O" +174.06746 14406 +174.10382 10168 +175.07527 16660 "Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3" +175.14809 37589 +176.15587 13358 +177.16364 8936 +177.97896 52324 "Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" +178.96464 5710 "Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S" +179.03384 15450 "Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS" +179.08533 19592 +179.17928 14629 +180.07742 20150 "Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3" +180.09318 15418 +180.18265 6926 +180.4794 7547 +180.95323 6871 "Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2" +181.08574 18666 "Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4" +181.19476 8153 +182.07149 22910 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +183.06795 5529 "Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O" +183.08029 27543 +184.08815 10061 "Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3" +185.02661 22414 "Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O" +185.09598 32856 +186.0074 13199 "Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S" +186.09935 14324 +189.06981 11576 "Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO" +189.16365 23566 +191.17926 24243 +191.48015 11399 +191.98204 30763 "Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True" +193.19507 12843 +193.97964 15046 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" +195.04723 13025 "Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4" +195.08012 18293 +196.12466 19639 +196.98491 13065 "Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2" +197.09586 5694 +198.10362 12832 +200.10394 9185 +201.03508 20126 "Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O" +201.09085 9123 +201.16367 6199 +203.98238 8865 "Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" +205.47783 10370 +205.9794 14342 "Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN" +209.08073 17976 "Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4" +209.13245 7875 +209.22617 6387 +210.10358 15653 +210.99071 11001 "Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S" +212.08308 22801 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" +212.94784 141265 "Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +214.94481 112472 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" +215.94792 6780 +216.94215 11851 +217.19514 15494 +218.02919 8369 "Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3" +220.04002 15624 "Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS" +220.12445 10841 +221.15289 12257 +223.13278 6041 +225.04279 34269 +225.11324 20629 +226.99532 16833 "Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True" +227.12775 9056 +227.17941 5917 +227.95874 65902 "Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.09311 14137 +229.95586 40288 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" +230.13007 14369 +230.20316 12656 +230.93016 14276 "Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS" +233.15356 13385 +234.08873 21180 "Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3" +235.0964 7907 +236.08307 8524 +238.09848 12764 +239.08525 9559 +240.11415 6509 +240.95404 47887 "Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +241.089 12343 "Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4" +241.19461 5302 +242.01894 10477 "Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS" +242.9514 26728 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" +245.00656 6154 "Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4" +248.98863 8799 "Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS" +249.98798 6779 +252.96419 8271 +254.96953 117947 "Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.12251 7095 +255.9252 14483 "Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS" +256.9667 73188 "Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2" +258.12503 11525 +258.96399 10241 +262.13477 8431 +262.96524 24757 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +265.01968 21852 "Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS" +266.9989 13915 "Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4" +267.15839 5695 +268.05695 19740 +269.97833 7786 +271.24185 6069 +273.25738 15766 +276.28122 7082 +281.05102 14507 +281.17407 5387 +282.05014 7842 +283.24194 5694 +289.97601 40117 "Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S" +290.29681 8170 +291.0669 29614 +291.30481 6004 +291.97293 11430 +292.07498 16999 +293.17426 5804 +299.06171 8419 "Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S" +301.01419 29016 "Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS" +303.01135 10693 "Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True" +304.31116 6187 +314.29718 14867 +314.97134 61315 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" +316.98697 68774 "Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S" +318.05374 33849 +318.32812 23101 +318.98297 17041 +319.05713 11382 +323.86356 7073 +323.93741 5356 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" +324.98657 26952 +325.04703 7858 +326.04077 12746 +327.04462 8936 +328.96188 5581 "Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False" +331.97388 15146 +332.99124 13839 +343.01477 13421 +344.34369 11228 +344.97595 14924 +346.35904 5398 +348.01459 11585 +348.95126 7209 "Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True" +350.94784 78527 "Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" +351.9556 130410 "Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True" +352.94449 70746 +353.95276 68200 +355.06955 19875 +355.94995 17639 +366.94287 503779 "Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" +367.95023 107553 +368.93976 306247 +369.94724 60288 +370.93658 67303 +374.94784 13049 "Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S" +375.03299 8405 +379.987 73639 +380.9902 9782 +381.98355 74322 +382.97382 8376 "Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True" +387.04834 18275 +388.96353 6253 +391.96817 9891 +393.80261 5670 +393.95337 15791 +395.79877 5074 +400.98456 16383 +404.05106 8681 +405.05951 37246 +406.06262 6070 +417.97055 5182 +461.96039 20288 +511.957 14056 +512.94397 30264 +513.95032 8412 +593.14746 5786 + +NAME: Pyridaben +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2723.8 +PRECURSORMZ: 364.13681 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25ClN2OS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +91.05423 15805347 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +104.06203 3091632 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06988 32289046 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07323 2759501 +107.0855 3402150 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05421 12360427 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06203 4112411 "Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06982 35381592 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07314 3237754 +119.0855 40019084 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +120.08884 3391971 +128.06198 2307975 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06978 2457736 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08551 10867861 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09331 16957646 "Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +133.09668 2190573 +145.1012 4439682 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11674 201206656 "Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +148.11998 22855752 +217.01971 5143012 "Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True" +308.07434 6999645 +309.08221 30285038 "Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +310.08536 7027391 +311.07904 10965325 +364.13681 6205225 "Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False" +366.13388 2148228 + +NAME: Thiabendazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2074.2 +PRECURSORMZ: 201.03538 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +83.99023 286339 "Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True" +85.10114 313117 +90.03381 783227 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05419 405700 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 289787 +103.05416 890463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +111.00108 451105 "Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True" +120.00273 260949 +129.04462 1976297 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" +130.05249 3026370 +131.08543 250161 +134.00577 249516 "Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS" +142.05249 568322 +143.08545 439695 +146.00581 546244 "Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS" +147.01358 395850 +147.08031 407355 +156.05543 247921 "Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True" +173.01685 1079083 "Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True" +174.02457 24686134 +175.02783 2623701 +176.02028 1179335 +200.02763 478625 "Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S" +201.03538 22162788 "Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False" +202.03867 2508878 +203.03108 1102010 + +NAME: Tricyclazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2214.6 +PRECURSORMZ: 189.0354 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +68.97929 132151 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" +77.03853 166212 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 143880 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +81.98711 116148 +84.00279 162648 +89.03853 225323 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.03382 193373 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +92.062 342648 +94.99494 128163 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +95.0491 136932 +103.05415 133537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +108.00272 206245 +109.01059 392284 "Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" +118.05244 1260426 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.99023 155623 "Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS" +121.01054 536411 "Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True" +121.0647 372590 +122.00577 325165 "Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS" +131.07291 275310 +131.08545 207716 +132.08073 131971 +134.00577 489349 "Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True" +135.01358 2071023 +136.02147 410656 "Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True" +137.00943 179777 +147.00099 490442 "Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True" +161.01671 5690436 "Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True" +162.02444 3856141 +163.0124 253311 +163.0278 508972 +164.02029 272237 +180.03508 1148344 +189.0354 11099582 "Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False" +190.03871 1110574 +191.03117 498743 +221.08437 118639 +225.04279 116388 +429.08874 158445 + +NAME: Simetryn +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1890.9 +PRECURSORMZ: 213.104 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)SC)NCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +68.02428 5301770 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.04464 1326294 "Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" +71.0603 1538445 "Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" +74.00583 1437002 "Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +84.98544 2908110 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" +91.52832 1749181 +93.01952 1264586 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" +96.05552 7523309 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.06334 1806246 +99.00104 1700794 "Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" +100.00885 1178503 +103.03235 3063134 "Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +111.06641 4029178 "Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True" +113.01662 1213284 "Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True" +115.05412 845794 +122.07105 1383820 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" +123.06634 3063608 "Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" +124.08672 1066547 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +128.02753 3319334 "Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" +137.08205 3039108 "Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4" +138.07727 6431748 "Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08507 2567809 +140.0929 1579200 "Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" +142.03067 1518133 +149.08202 1086193 "Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4" +152.09294 5008555 "Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True" +153.0963 877431 +155.03839 22592358 "Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" +156.03352 2989869 "Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" +157.0415 2777219 +166.10864 1246894 "Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True" +167.11642 4123798 +170.04933 23396956 "Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" +171.05255 2236695 +171.06961 1136092 "Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" +172.0451 1037854 +175.1116 1430070 +177.09084 1533774 +180.12419 3837925 "Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5" +185.07282 11778116 +186.07616 809268 +189.12718 1546306 +196.07754 1672238 +198.08061 12631119 "Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True" +205.08585 2464707 +212.09633 7568302 "Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S" +213.10403 80881376 "Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False" +214.10725 8063588 +215.09985 3856621 +217.15849 1351020 + +NAME: Sulfentrazone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2507.8 +PRECURSORMZ: 385.98114 +PRECURSORTYPE: [M-CH3]+. +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10Cl2F2N4O3S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI: +SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 115 +71.08549 557891 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.00361 467181 "Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True" +75.01029 375950 +76.01815 814341 +78.9848 306842 "Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" +84.98387 344800 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.10115 815174 +85.97912 381334 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" +88.0181 527646 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +92.03059 1192734 "Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +96.98393 821851 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.97919 304365 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98082 278786 +99.11675 237546 +101.0134 1694055 "Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2" +103.02903 1113800 "Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2" +106.94493 390109 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94192 257934 +109.97916 4839002 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +110.98692 699361 "Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4" +111.97617 1977182 "Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N" +112.98998 978263 "Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2" +114.03377 250977 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +114.0675 251516 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" +114.98707 260878 +118.94502 297177 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" +122.99956 234495 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.99484 1358908 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" +125.99178 691132 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" +125.99784 256749 "Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO" +127.98965 659915 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +133.95581 271801 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" +136.99004 4692307 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +137.99785 840082 "Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO" +138.98704 2299269 "Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2" +139.0056 657030 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.99486 272110 "Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO" +145.10109 634058 +145.9558 7225264 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.95914 443818 +147.95279 4636786 "Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N" +148.95618 265820 +149.9499 717142 +155.00055 1507119 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" +156.99768 528836 "Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S" +157.95578 1403172 "Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +158.96352 355881 "Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.95282 1085888 "Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N" +160.96675 545598 "Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2" +161.95 246596 +162.96384 250520 "Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2" +163.96631 1101126 "Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO" +164.98502 255610 "Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O" +165.96341 699001 "Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO" +172.96674 2491820 "Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.95081 1595730 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +174.96374 1689243 "Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2" +175.94777 1120210 "Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO" +176.96092 248892 +178.01657 6155245 "Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3" +179.01999 646880 +180.01358 2114838 "Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3" +181.00362 628545 "Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2" +182.01148 277548 +186.98238 5131920 "Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2" +187.98567 383368 +188.97934 3252378 "Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2" +189.9826 256943 +190.97633 587316 +198.94594 3046364 "Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +199.94919 241638 +200.94299 2398566 "Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O" +202.93988 576414 +213.99322 1387255 "Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +215.99042 858295 "Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3" +216.98328 490816 "Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True" +221.02246 250865 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +231.00066 346234 "Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4" +232.00847 530671 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96315 616764 "Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O" +247.96014 365032 "Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S" +251.95207 305997 "Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False" +256.99869 427981 "Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.99606 266725 "Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O" +271.01907 4715930 "Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02734 2959829 +273.03494 4099662 "Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.02457 1122038 "Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S" +275.03189 857777 +279.98496 4794666 "Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +280.9888 427252 +281.98203 2874380 +283.979 478401 +286.98956 4326134 "Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99268 405755 +288.98657 2908341 "Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4" +290.98346 467758 +306.99579 21881936 "Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +307.99905 2078694 +308.9928 14066273 +309.996 1381040 +310.98984 2206302 +351.0123 22597466 "Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True" +352.01611 2520145 +353.009 7790466 "Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3" +354.01285 904334 +355.00388 267200 +366.98288 780087 "Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True" +368.97964 505497 "Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S" +385.98114 17642018 +386.98474 2038962 +387.978 11793421 +388.98175 1338176 +389.97461 2120071 +390.9787 239391 + +NAME: Terbutryn +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1927.7 +PRECURSORMZ: 241.13538 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +68.0243 4461782 "Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +74.00584 1426732 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" +83.06033 3592268 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.98545 2040934 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" +93.01958 775791 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" +96.05557 4506557 "Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +99.00108 1263502 "Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" +102.01202 1112117 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" +105.54403 1785861 +110.0461 807859 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +111.05392 7212473 +112.07424 930284 +113.0557 1330194 +115.05418 790202 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.02765 1973695 "Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +127.00722 1417881 "Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" +128.0276 2973641 "Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" +131.0637 828445 "Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True" +136.0869 5352872 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" +138.07736 3666612 "Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08518 2800551 +142.03075 1895140 +151.09781 914941 "Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True" +152.09302 3772217 "Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True" +153.11337 1983339 "Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True" +156.03372 6056552 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05887 1058112 "Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True" +157.04163 6194066 +168.04639 911356 +169.05418 766813 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" +170.04941 58974840 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" +171.05264 4047708 +172.04517 2609501 +182.04942 849184 "Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S" +183.06998 1425252 "Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True" +184.06519 7813235 "Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" +185.07294 73280256 +186.07622 6837955 +187.06862 2984155 +198.08075 2837566 "Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True" +199.08861 1085880 +209.08556 1735528 "Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S" +210.08063 1568287 "Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True" +224.09639 1571875 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" +226.11195 65086484 "Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" +227.11525 3828332 +228.10765 2783331 +241.13538 15701413 "Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False" +242.13886 1518105 + +NAME: Bitertanol_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2714.6 +PRECURSORMZ: 268.14548 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23N3O2 +INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +70.03996 2001046 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +112.05045 3039869 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +115.05418 3695384 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +139.05411 1034262 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06975 4794412 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 946852 +151.05421 697161 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06197 3098720 +153.06979 1325678 "Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" +168.11317 6733095 "Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" +169.06484 3456734 "Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" +169.1165 612546 +170.0725 59359012 "Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" +171.07579 7524659 + +NAME: Bitertanol_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2725 +PRECURSORMZ: 327.9649 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23N3O2 +INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +69.06983 163766 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" +70.07768 228343 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.08549 222025 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" +81.06986 237247 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08546 153263 "Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" +85.10113 314494 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" +97.10114 342605 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +104.06199 81990 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +111.11677 185421 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +112.05042 535786 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +115.05417 553083 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +139.05409 165099 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06975 755269 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 139800 +151.05414 105957 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 479625 +153.06976 269664 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" +155.08534 101273 "Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" +161.13242 92189 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +168.1131 1584340 "Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" +169.06471 521926 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" +169.11647 125849 +170.07251 8176887 "Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" +171.07588 1059286 +183.08048 111714 "Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" +211.07524 130781 "Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True" +212.08307 108331 "Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False" +262.09763 109571 "Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True" + +NAME: Bromuconazole_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2485.5 +PRECURSORMZ: 342.01697 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H12BrCl2N3O +INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N +INCHI: +SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +99.02285 328464 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98392 865011 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99172 435226 +110.98093 288436 +115.05418 1181608 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +122.99947 357741 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +128.06197 422065 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06976 302413 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.98662 520927 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +144.05688 330343 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +144.96046 499810 "Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +146.95747 353995 "Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2" +149.0152 640167 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02296 273594 +158.97627 667334 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97327 409390 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" +161.96741 644780 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" +162.9706 331277 +163.96533 749610 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" +172.95557 27176388 "Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95885 2007956 +174.95252 17634676 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" +175.95584 1283195 +176.94952 2970396 +176.96063 288623 +178.01785 725446 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" +212.98671 486669 "Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" +213.99327 1311104 +215.0023 699516 "Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +215.99046 897578 +216.99942 308211 +292.91284 8300628 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" +293.9162 842811 +294.91058 13011687 +295.91388 1369025 +296.90784 5918378 +297.91116 614435 +298.90494 822871 + +NAME: Bromuconazole_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2527.8 +PRECURSORMZ: 341.98236 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H12BrCl2N3O +INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N +INCHI: +SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +69.06983 605682 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08549 1346054 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +75.02288 290427 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +83.08547 788379 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09333 322227 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10114 1722083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +99.11679 490676 +108.98392 897735 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99174 422856 +110.98095 306564 +113.13239 301271 +122.99952 414988 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.98657 405753 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +144.05688 297677 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +144.96043 471322 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +149.01524 674252 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02307 293291 +158.97623 687270 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97318 479657 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" +161.96741 1734091 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" +163.03079 396900 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.9653 1709017 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" +172.95555 28704702 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95886 2142433 +174.95252 18239028 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" +175.95581 1365118 +176.94954 2910022 +178.01787 808486 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" +212.98679 645968 "Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" +213.99327 3064700 +215.00243 1406187 "Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +215.9904 2006515 +216.9996 551687 +217.98741 364509 +292.91284 7100940 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" +293.91602 763374 +294.91058 10981566 +295.91385 1209662 +296.90781 5000881 +297.91119 542667 +298.90488 682780 + +NAME: Cyproconazole_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2235.3 +PRECURSORMZ: 263.14297 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18ClN3O +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +69.06983 230523 "Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" +70.07768 319409 "Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False" +75.02291 296670 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 230908 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03994 3703642 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 1577285 +89.03854 701546 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 143639 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05419 142655 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.99956 176193 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.05417 139214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +110.03481 136575 "Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" +110.99955 569166 "Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00736 131241 +112.99654 257913 +115.05417 242441 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +125.01518 3471030 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01853 337461 +127.0122 1265368 +128.06194 269496 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06976 248019 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +138.10252 283036 "Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" +138.99443 8563099 "Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.0056 956118 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.05414 137191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.99773 672729 +140.99141 2829586 +141.0697 134322 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +141.99487 232064 +153.01007 615569 "Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" +154.06213 182754 +155.00702 231841 +180.03221 823758 +182.02916 253428 +209.07257 141305 "Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True" +222.04279 12252442 "Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" +223.04598 1545564 +224.03973 3883051 +225.04289 435409 + +NAME: Cyproconazole_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2239.8 +PRECURSORMZ: 281.051 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18ClN3O +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +69.06982 533773 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" +70.03994 699037 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +75.0229 467380 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 399180 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03992 5777418 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04773 1663526 +89.03851 1198743 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04636 262107 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05418 374843 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.9995 302760 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +110.03477 260018 "Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" +110.99952 893010 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00734 225022 +112.99651 334409 +115.05415 464896 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +125.01515 6276448 "Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01849 502549 +127.01217 2107954 +128.06189 508023 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06972 367757 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +138.10249 505556 "Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" +138.9944 11083820 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00558 1392188 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.99771 861513 +140.99138 3685021 +141.99484 277154 +153.01004 1102648 "Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" +154.01787 234327 "Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False" +154.07761 266734 "Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False" +155.00702 385407 +180.03215 1020042 +182.02918 301659 +222.04272 22496814 "Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" +223.04594 2719298 +224.03964 7385835 +225.04286 856076 + +NAME: Diclobutrazol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2205.2 +PRECURSORMZ: 326.96561 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19Cl2N3O +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +70.07764 737601 "Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +82.03991 5868483 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +89.03848 1399632 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02286 484080 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.04631 2278110 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05409 660988 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +112.05039 2057378 "Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +115.05411 632186 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05714 859039 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06971 884883 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +123.00587 2483558 +124.00731 454429 +125.01508 2013572 "Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01215 445914 +129.06966 579856 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0853 503051 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +136.00726 692604 +137.01512 2347722 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02919 803342 +139.03717 800081 +141.01642 390501 +141.06963 710013 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.02112 897198 +151.05408 779751 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.02602 1280283 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" +152.06189 768012 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" +158.97612 23703054 "Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.97949 1618777 +160.97316 15046208 +161.97653 1192506 +162.97017 2516652 +165.01012 865587 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +165.06978 421260 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.01785 2756085 "Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N" +167.02556 601001 "Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO" +168.01489 964522 +171.9839 3775804 +172.99181 1695070 "Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" +173.98103 2333441 +174.98883 1140128 +179.0602 491500 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +181.04446 575413 "Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO" +184.97314 521446 +200.98666 5612651 "Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +201.99005 595412 +202.98369 3708155 +204.03226 2173977 "Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" +204.98065 825189 +206.02946 494139 +221.0741 1022505 +225.06853 432570 +241.01627 478951 "Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False" +245.05893 460384 +252.00844 492845 "Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True" +252.07355 1090086 +270.01923 35300852 "Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True" +271.02261 4204284 +272.0162 23083576 +273.01965 2514692 +274.01318 3837564 +275.01691 398447 "Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2" +292.12088 1457996 "Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True" +294.11774 476673 +314.09155 433641 + +NAME: Difenoconazole_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3010.3 +PRECURSORMZ: 403.98187 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17Cl2N3O3 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +71.08548 197641 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +75.02289 268173 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +79.05419 153378 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06985 653397 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +95.08546 260880 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.09327 168882 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +99.04402 202158 "Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True" +109.10114 190400 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +109.99178 177915 +111.11674 179915 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +122.10889 185257 +126.06738 158866 +126.99447 153076 "Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" +127.05405 151275 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +132.49046 293576 +133.48894 258561 +137.13238 268486 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +137.98662 377682 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +139.05406 936949 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.98364 142714 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" +149.02327 196542 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" +154.98926 214268 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" +163.14798 267595 +173.01526 506750 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" +174.02303 133675 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" +175.01227 204689 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" +202.01784 1473218 +203.02107 157505 +204.01498 540089 "Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3" +208.99178 296185 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" +230.01279 331816 "Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO" +236.98691 158397 "Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True" +238.98357 175612 +250.96767 233691 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" +252.99945 201056 "Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2" +264.98157 13347573 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" +265.98489 1892151 +266.97858 8291462 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" +267.98184 1116967 +268.97562 1233681 +269.97861 213603 "Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO" +323.02344 10017450 "Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" +324.02676 1787972 +325.02042 6446035 +326.02368 1062762 +327.01727 1082796 +328.02036 150185 "Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3" + +NAME: Difenoconazole_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3016.2 +PRECURSORMZ: 404.43594 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17Cl2N3O3 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +67.05418 429113 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.06982 253714 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08548 293080 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +75.0229 336130 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 170133 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +81.06985 313061 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07766 198959 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08545 784160 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09332 159732 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +95.08547 257854 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10113 313046 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.10446 155415 +100.05176 453669 "Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False" +105.06984 247150 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +109.10114 440336 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10896 184626 +110.99945 207028 "Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +111.11674 234158 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +115.05413 161518 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06978 184886 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +123.1167 308630 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.13238 230620 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" +125.9865 194898 "Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False" +126.9944 222723 "Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" +132.49046 424676 +133.06471 158838 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.48903 317532 +135.11668 224157 "Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +137.98659 503385 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +138.04631 158395 +139.05409 672179 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.98352 159535 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" +140.05746 184393 +149.02325 294872 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" +149.13242 239059 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +154.98929 320116 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" +163.14798 153951 +167.04906 248840 "Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O" +173.01524 678529 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" +174.02304 203011 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" +175.01213 279026 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" +202.01781 1903494 +203.02107 324852 +208.99185 449552 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" +210.98926 237008 "Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3" +229.00505 196726 "Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2" +238.98372 209426 +263.27383 180460 +264.98157 14925988 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" +265.98489 2453242 +266.97858 11015377 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" +267.9819 1375015 +268.97552 1448992 +323.02347 12710525 "Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" +324.02686 869177 +325.02045 7958960 +326.02374 1368304 +327.01743 1178538 +328.02063 260580 "Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3" +362.19012 416881 +377.21396 265830 + +NAME: Diniconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2263.7 +PRECURSORMZ: 310.05087 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17Cl2N3O +INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N +INCHI: +SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +70.03996 3982118 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +89.03852 476234 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02289 2000653 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.04639 774161 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +114.0338 1358677 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +122.99951 2390258 "Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +124.99659 864704 +134.99936 709696 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" +136.00738 3590564 +137.0152 1140651 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00439 1182193 +149.01515 951587 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.01047 1478828 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +151.01822 1215472 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" +152.00748 766062 +156.96059 623559 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" +158.97623 2182219 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97325 1279924 +163.00565 1076803 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" +164.00227 561484 "Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N" +165.01015 5051280 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.01353 620786 +167.00719 1503520 +169.96835 476414 +170.97617 986169 "Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True" +171.96533 487358 +172.95557 1952353 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +174.95259 881035 +177.02127 732780 "Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2" +178.02908 481596 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" +183.9715 603510 "Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True" +184.97925 908830 "Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False" +185.96841 641076 +186.97624 597223 +190.96606 667617 "Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl" +192.96309 539382 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" +198.97116 853366 "Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True" +199.97894 509625 "Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False" +200.96818 499491 +204.03232 1099582 "Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True" +205.01631 770577 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +206.02936 593908 +232.02719 19663578 "Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True" +233.03043 3032744 +234.04277 13555018 "Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True" +235.04599 1824021 +236.03981 2252194 +240.00882 541682 "Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +245.01311 949476 +247.01001 603581 "Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2" +249.99327 869850 "Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True" +251.99026 563420 +268.00375 43831404 "Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True" +269.00665 4495488 +270.00067 28313678 +271.00354 2930794 +271.99771 4496434 +273.00049 480329 "Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2" + +NAME: Epoxiconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2463.9 +PRECURSORMZ: 328.06427 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13ClFN3O +INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 86 +74.01504 462062 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 2849802 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +76.03066 404908 "Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.03851 624572 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +83.02911 501550 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" +89.03853 4501438 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04191 471773 +91.0542 541767 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +94.02128 462513 +95.02911 1894526 "Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" +95.08549 1811740 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +100.0307 430696 "Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3" +101.03854 1687184 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04633 668122 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05416 420345 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +107.02911 3023653 "Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True" +108.0369 2655800 +109.04479 1232514 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" +109.10114 1241904 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.99944 732010 "Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +113.03941 621583 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +115.05418 464553 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06978 420786 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +120.03693 3441954 +121.04473 3458544 "Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +122.03996 680452 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +123.02397 5684615 "Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +124.02737 558405 +125.01519 5226017 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01853 499428 +127.01222 1779604 +129.0446 2932592 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.03989 1519540 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" +133.04468 733398 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" +134.03995 1764096 "Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True" +135.04776 1961717 +138.01042 19179494 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.9944 4392767 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.01378 2819557 +140.0074 6125472 +140.99139 1517973 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" +151.01819 394815 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" +152.02608 2383823 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" +153.06969 429741 +154.0231 739357 +157.0634 11375643 "Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O" +158.06671 1140171 +161.05089 847510 "Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True" +162.05864 827254 +163.05409 790069 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +165.02138 19324032 "Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2" +165.06979 666433 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.02469 1706558 +167.0184 5959450 +168.02177 673389 +170.07112 803168 "Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True" +177.06975 426960 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.02916 854687 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" +179.03696 475212 "Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2" +179.08539 1118200 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09322 717396 "Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3" +181.0446 681052 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" +182.0526 742918 "Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O" +183.06044 6543272 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" +184.06819 2243390 "Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O" +188.06178 1700617 "Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True" +192.03215 38802036 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" +193.03557 4057074 +194.02925 13329931 +194.05229 503332 "Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O" +195.03253 1521193 +196.06818 1265248 "Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O" +197.07594 760052 "Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F" +206.04793 5105568 "Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3" +207.05124 1003574 +208.04492 1958589 +209.0116 466550 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" +209.07599 1014596 "Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F" +212.0631 835311 "Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False" +215.06204 2906009 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" +216.06543 415564 +217.0592 1215493 +225.07085 432914 "Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True" +278.1087 1359974 "Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True" +294.10342 880516 "Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True" +299.11844 402059 + +NAME: Etoxazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2491.5 +PRECURSORMZ: 359.16888 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H23F2NO2 +INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N +INCHI: +SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 144 +71.08549 823223 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03852 2324244 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 909003 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 1290911 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06986 409462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 914696 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03853 726742 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 392690 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05421 7342728 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05757 513805 +102.04637 606354 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05418 2338625 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.53146 436086 +105.06987 3286140 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.0491 3362158 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +113.01954 513790 "Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" +115.05418 6383040 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06199 2214493 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 2983212 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07756 468875 +118.52889 783138 +119.0491 1021400 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +119.08548 2815089 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05693 394343 "Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" +120.08069 747806 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06474 1621575 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True" +127.03529 2595807 "Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True" +128.06194 2555466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06976 4106092 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +129.53758 483520 +130.07756 592179 +131.04909 4807371 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05243 1144492 +133.06471 5243308 "Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True" +134.06805 1059376 +135.04393 3032000 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +135.08028 1172674 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True" +139.02269 1961805 +140.03053 2830038 "Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True" +141.01451 38349328 "Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True" +141.0257 3822274 +142.01794 2315576 +143.08539 507125 "Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" +144.08072 895334 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0647 2279366 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True" +146.07257 957588 "Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" +147.08034 5411630 "Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +148.07555 5745672 "Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True" +154.04614 1730833 "Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True" +155.06035 489124 +158.04111 1008792 "Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +158.07259 392936 +159.08038 3945741 "Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True" +160.07568 1445220 "Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True" +161.09601 15008277 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" +162.09934 1913265 +163.07521 1779625 "Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True" +163.11159 547580 "Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" +172.08812 1062395 +173.09608 390456 "Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True" +174.0912 595282 "Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True" +175.11172 6275826 "Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True" +176.10695 20087684 "Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True" +177.11023 3078618 +177.1273 598413 "Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True" +182.04103 1093603 "Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True" +186.12769 813270 "Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N" +187.11165 32161936 "Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True" +188.11498 4747093 +189.12712 937021 "Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True" +191.10655 407575 "Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" +191.14281 763180 "Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True" +201.1273 3231293 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" +202.13513 8040157 +203.10651 2926657 "Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True" +203.13861 1706550 +204.13828 24373282 "Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True" +205.14154 5864302 +206.12569 483633 +216.0619 1911850 "Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N" +217.0703 482743 "Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2" +218.15388 2470801 "Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True" +220.14571 849064 +229.06972 1344586 "Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2" +230.07811 583436 "Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N" +232.13309 661919 "Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True" +242.07741 1199680 "Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N" +243.0863 598112 "Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2" +244.05678 5450486 "Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO" +245.06486 5897701 "Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2" +246.06746 749036 +254.09734 1159658 "Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO" +256.09302 1088570 "Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N" +257.10126 1560695 "Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2" +258.0726 2377826 "Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True" +259.07532 431529 +268.11307 437162 "Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO" +270.07233 13535019 "Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True" +271.07489 2128471 +272.12436 1392408 "Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N" +273.09582 3277308 "Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False" +274.0672 5599291 "Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True" +275.07034 786627 +284.08801 3420436 "Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True" +284.10785 396583 "Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True" +285.09604 7304372 "Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False" +286.10342 2594446 +287.12421 739229 "Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O" +288.08295 749720 "Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True" +294.16528 2697498 "Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN" +295.16864 470029 +296.14456 3233900 "Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True" +297.1477 477878 +298.1037 696441 "Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True" +298.14029 1491603 "Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True" +299.12412 775531 "Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True" +300.11939 28029058 "Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True" +301.12268 4898649 +302.09857 14561452 "Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True" +303.10156 1956321 +306.12863 456581 "Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO" +310.16006 413002 "Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True" +311.16785 4202622 +312.15625 481173 "Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N" +312.17587 5277008 "Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True" +313.17908 1541592 +314.13486 4603364 "Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True" +315.13745 1284063 +316.15103 529336 "Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True" +321.15234 462266 +322.16049 477463 "Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True" +324.13919 706121 "Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True" +330.12982 23645208 "Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True" +331.13318 6445398 +332.1362 767018 +339.16287 4693150 +340.17084 5552209 "Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True" +341.17407 1090521 +342.12979 1221142 "Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2" +344.14554 6455454 "Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True" +345.14893 1487209 +358.16104 1122816 "Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2" +359.16888 8156903 "Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False" +360.17233 1786570 + +NAME: Fenarimol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2638.9 +PRECURSORMZ: 330.03189 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12Cl2N2O +INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +71.08549 670201 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01504 595705 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 2925243 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +76.03072 1037844 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.03851 1107208 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +79.02904 4816816 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" +80.03684 1462167 +85.10114 869828 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.0229 834179 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0307 1284801 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.03348 775182 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" +93.06986 820052 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.52684 1717461 +94.53465 615485 +97.10116 667022 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +102.04637 776070 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +107.02391 22439006 "Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" +108.02724 2163833 +110.99952 3475377 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00736 4267396 +112.99651 2228168 +114.00442 1790463 +128.04933 815041 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06189 870423 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04456 1195002 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +129.06973 1210518 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 625914 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" +138.99442 53122348 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00557 4566163 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.99773 4070888 +140.99139 17512968 +141.9948 1202613 +148.00726 582654 +150.04634 1234035 +151.05408 1178591 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 3887622 +153.06525 646410 +163.05403 1208434 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.0618 875885 +174.01038 595067 "Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True" +176.06201 1447263 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +178.07756 557706 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.05521 2459753 "Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True" +186.04642 651930 +187.05409 2928918 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06192 1831976 +189.06975 3665449 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.02902 1574258 "Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False" +190.07307 601008 +191.0369 7709706 "Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" +192.04022 1142713 +193.03403 2492507 +199.03084 687335 "Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +212.04919 545306 "Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N" +214.06502 1904794 "Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N" +215.0256 937784 "Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True" +217.01633 776094 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +219.03189 21464542 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.03516 2756768 +221.0289 6879330 "Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O" +222.03212 972017 +223.03075 2085457 "Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True" +225.02766 769996 "Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2" +242.08371 878355 +243.09196 935972 "Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04166 845536 "Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.00234 22635662 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +252.00565 3326096 +252.99931 14305152 +254.00264 1975343 +254.99631 2496820 +277.0527 1290393 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06149 589169 +279.0687 973641 "Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True" +295.06323 7863919 "Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True" +296.06662 1564646 +297.06018 2637744 +313.02911 826499 "Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True" +330.03189 4892489 "Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False" +331.0351 1080556 +332.02896 3088452 +333.03244 592646 + +NAME: Fluquinconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2744.9 +PRECURSORMZ: 347.8204 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8Cl2FN5O +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +81.01358 1289057 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +94.02142 1609255 +100.0182 1968195 "Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N" +108.02444 12140298 "Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True" +108.98404 3040830 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +123.99493 4653508 "Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99193 1613372 +132.96063 1704872 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.02748 2541698 +134.95766 1435434 +153.49156 1304755 +162.02245 1596435 "Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False" +163.03024 2315931 "Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True" +170.01967 1593242 "Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN" +170.96376 1786652 "Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False" +172.96089 1719086 +244.02005 3025268 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +258.02319 1872765 +263.0491 1302540 "Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4" +272.01474 8430260 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +274.01181 2714389 "Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O" +278.06003 2173287 +286.01794 9264219 "Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True" +288.01489 2915285 "Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O" +298.01807 18740878 "Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True" +299.02152 2915475 +300.01508 6215115 +306.9837 2154262 "Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +308.98074 1457014 "Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O" +313.02875 16573859 "Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03241 2695700 +315.02573 5301050 "Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4" +340.03989 124717632 "Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True" +341.04352 20615764 +342.03674 39894556 +343.04047 6504804 + +NAME: Flusilazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2204.8 +PRECURSORMZ: 315.10016 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H15F2N3Si +INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N +INCHI: +SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +77.03853 1158263 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.03851 1002387 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04638 1401026 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05421 2696071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +109.04477 1402735 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" +123.00593 3160621 "Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi" +128.02734 4238068 "Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3" +137.0152 1247905 "Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2" +139.03723 2350812 "Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True" +150.04636 3303032 "Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3" +151.05409 5032029 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 7226126 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" +153.06526 1725950 +155.03217 9296184 "Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si" +156.03548 1105660 +162.97023 1153571 +163.05412 1246724 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06184 1611630 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" +165.06984 8603766 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.01794 1684393 +166.07315 1905300 +170.05244 1542567 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" +173.98109 2400518 "Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi" +179.06032 1275898 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +183.06041 3027305 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" +200.98676 5601740 +204.03232 2087135 +206.05437 28165986 "Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True" +207.05768 3096774 +208.05113 1056410 +213.05292 1041774 "Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True" +217.02795 2767585 "Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True" +219.04353 3066975 "Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True" +220.07004 9147304 "Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True" +224.06485 5380861 "Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si" +231.04362 2915397 "Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True" +233.05914 100236896 "Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True" +234.0631 12091318 +235.05589 4936842 +246.06699 4185578 +251.06963 9236836 "Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi" +252.07362 1165000 +300.07614 4710592 "Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True" +314.09168 8096411 "Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si" +315.10016 3931112 + +NAME: Flutriafol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2126.7 +PRECURSORMZ: 296.14093 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13F2N3O +INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +71.08549 940191 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +75.02293 2870467 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +82.03996 8296118 "Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04773 9368567 +94.02133 618521 "Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" +95.02912 5892988 "Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" +96.03693 864981 "Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" +109.04479 1862757 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" +113.03971 976486 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02395 60428452 "Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +124.02734 3755203 +138.04747 1497797 "Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False" +164.06172 30301746 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" +165.06522 3234874 +169.04459 875485 "Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F" +170.05254 3336211 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" +177.04651 721854 "Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True" +178.05429 1774418 +179.04359 691676 "Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2" +183.06041 879355 "Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True" +188.04314 844864 +198.04746 676295 "Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False" +201.05093 2272442 "Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True" +213.99322 836998 +214.05864 693542 +219.06151 25785398 "Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True" +220.06482 3504351 + +NAME: Hexaconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2125.5 +PRECURSORMZ: 281.05115 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17Cl2N3O +INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 78 +70.07771 471299 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.08552 961984 "Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +75.02294 882875 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +82.03997 20313164 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 16717919 +84.05115 988773 +85.06477 386637 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True" +85.10116 1229440 "Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +89.03855 1335250 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +95.02914 538451 +99.02286 766326 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.04638 381530 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +108.98395 1108567 "Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.04481 1250968 +109.99175 451810 +110.99957 1898976 "Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00744 739131 +113.03984 477809 "Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5" +114.04648 390690 +115.05421 910209 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +124.02737 999879 "Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O" +125.01522 2707896 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.01228 773756 +131.04913 563812 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +136.00746 958524 +138.0475 501251 +139.00568 2290502 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.00276 668055 +142.07767 517245 +143.08553 890580 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.96062 594453 "Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +146.97621 2553312 "Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" +148.97333 1923372 +149.01529 522053 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +153.01007 514209 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97629 8857726 "Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.97957 612653 +160.97331 5680816 +161.97658 647788 +162.97035 1317060 +167.08542 404691 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +170.9762 911401 "Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.95563 9107831 "Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95894 621762 +174.97119 14626509 "Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True" +175.97452 959477 +176.96823 6557888 +177.97156 405001 +178.05431 1892483 +178.96526 809461 +179.04352 695831 +180.05133 578819 +184.9919 599997 "Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" +186.98891 1136936 +187.97896 661225 "Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False" +188.04312 655342 +188.98666 1704852 "Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" +189.97614 446378 +190.98387 617181 +213.02324 1797212 "Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True" +213.9933 37508360 +214.99651 4488483 +215.02019 1003246 +215.9904 23643660 +216.99362 2609010 +217.98744 3763424 +220.06488 694840 +231.03383 9815807 "Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True" +232.03711 1120655 +233.03084 6273470 +234.03398 740520 +235.02791 981650 +256.00375 5845720 "Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" +257.00714 679775 +258.00092 3617490 +259.00458 388104 +259.99802 502557 +278.10553 1078804 "Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True" + +NAME: Nuarimol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2440.1 +PRECURSORMZ: 314.0614 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12ClFN2O +INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 102 +74.01505 554866 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 3019464 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +76.0307 531990 "Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.03852 487245 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +79.02904 4850430 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" +80.03685 1450963 +85.02601 1144187 +85.10114 503153 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +87.0229 425903 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0307 454083 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.03346 667561 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" +93.06987 604295 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.52683 769626 +94.02132 448066 +95.02908 2844297 "Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" +96.03691 695908 +98.03616 488356 +103.52988 1024818 +104.06198 466403 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06986 485936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.02392 23990402 "Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" +108.02721 1680102 +110.9995 1719322 "Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.00734 4597122 +112.99649 1374069 +113.03954 770367 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +114.00442 1719256 +120.03691 897357 +123.02393 17954754 "Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +124.02734 1236054 +129.0446 751876 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +129.06975 862214 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.02908 566320 "Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True" +131.0854 372047 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.03682 670650 +133.04468 478919 "Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99442 36646700 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00558 1940782 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.99773 2534118 +140.99139 11951116 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" +141.99483 829671 +147.04768 463992 +148.05551 1105021 "Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.02328 395412 +150.04628 513922 +152.06198 504494 +155.0602 441640 +158.03999 436911 "Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True" +168.03691 589364 +169.04468 642426 +170.0525 4201439 +171.06033 1280596 +174.05873 1099569 +175.06656 8646483 "Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.06979 1261020 +181.04466 872685 "Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True" +182.05254 525673 +183.06042 2904613 "Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06366 442108 +187.05414 1315392 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +191.03694 2205668 "Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" +193.03407 677239 +194.05252 681852 +196.06815 1049600 +197.05093 395906 "Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2" +199.0553 877211 "Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True" +201.04575 790741 "Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True" +202.05344 553273 +203.06136 20662322 "Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06476 2676294 +205.04477 1554703 "Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True" +206.05263 1443941 +207.06041 7018120 "Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True" +208.06345 1818213 +209.01149 500756 +217.02136 666124 "Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03189 4831986 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.03522 554730 +221.0289 1460259 "Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2" +222.07109 502452 "Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.05554 372669 "Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True" +232.0556 1186560 "Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True" +234.07129 1571405 "Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.03192 35328760 "Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +236.03523 4887810 +237.0289 11317503 +238.03221 1565107 +252.08177 482647 "Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.07458 531308 +261.08228 1931605 "Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0899 883211 +263.09863 372243 "Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True" +277.07712 493782 "Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True" +278.08536 390067 +279.09274 7937537 "Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True" +280.09613 1467844 +297.05896 1448550 "Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True" +313.05356 594315 "Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O" +314.0614 9149115 "Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False" +315.06476 1868459 +316.05862 3051729 +317.06219 622964 + +NAME: Paclobutrazol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2084 +PRECURSORMZ: 281.05081 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20ClN3O +INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N +INCHI: +SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +70.07766 777223 "Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +77.0385 1057042 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03991 4686852 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +87.04402 327086 +89.03849 3387576 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04635 802208 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05416 757170 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +98.9995 753027 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +101.03849 391656 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04631 728635 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05413 3810140 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06193 465570 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +112.05042 2274769 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +115.05412 584565 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04933 452874 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.06974 758120 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +125.01514 26005248 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01848 2336147 +127.01213 8615826 +128.01546 733340 +128.06187 920166 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +131.04903 1215365 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05682 3377329 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.06024 327068 +133.06461 704236 +137.01514 346953 "Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" +138.02296 5292454 +139.03075 1882017 "Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" +140.01996 1615077 +141.06969 691516 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01515 3578290 "Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.01218 1299388 +152.02609 527776 "Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True" +153.03384 461322 "Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False" +164.02599 804393 "Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True" +165.01028 321132 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +167.02571 10998176 "Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True" +168.02901 925670 +169.0227 3343408 +170.02605 487824 +179.03694 764076 "Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True" +191.03691 1115233 "Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True" +206.04784 820318 "Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" +208.04483 434325 +209.01141 357068 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" +218.04785 4171030 "Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True" +219.05109 489032 +220.04486 1272641 +236.0583 31913978 "Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True" +237.06157 4053188 +238.05525 9724929 +239.05855 1252417 + +NAME: Penconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2037.7 +PRECURSORMZ: 281.05112 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15Cl2N3 +INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N +INCHI: +SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +75.0229 781707 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +82.03993 1512594 "Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +89.03851 1770592 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02286 1231502 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +101.03854 641461 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04635 2572725 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +115.05415 2852992 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.062 735470 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +122.99947 3844660 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +124.00734 1138949 +124.99654 1810725 +128.06192 1344626 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06972 1719375 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +136.00735 1287412 +137.01517 2984302 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00433 818464 +139.01218 1050652 +149.0152 991194 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02303 900272 +151.03081 1260510 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +157.06343 1391602 +158.9762 51249868 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.97954 3761743 +160.97314 33606048 +161.9765 2667514 +162.97018 5920022 +163.97353 873290 +171.98395 2695599 +172.99194 621594 "Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" +173.98108 1713296 +179.06215 693176 "Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +184.99191 778049 "Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" +185.99968 5883386 +186.98888 961392 +187.99667 3822187 +192.0321 4223768 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" +194.02927 1330532 +201.0231 724835 "Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True" +204.0322 1753017 "Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" +206.0479 2957324 "Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" +208.04492 870276 +212.98535 4536072 +213.99318 954634 "Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3" +214.98238 2770725 +248.09474 61993232 "Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True" +249.09804 8792173 +250.09166 19806074 +251.09502 2773022 + +NAME: Propiconazole_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2404.4 +PRECURSORMZ: 331.11655 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17Cl2N3O2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 83 +69.06986 374345 "Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +70.07771 108591 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.08551 246864 "Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +72.08886 33454 +75.02293 72094 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +81.06989 56877 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07772 188511 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +83.08549 124321 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09336 129143 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +85.10116 435326 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.07258 50625 "Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" +87.04408 49693 "Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.03851 27953 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 58124 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06988 36372 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +97.0648 78188 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10121 59692 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +99.04407 128573 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11681 115079 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.06305 27917 +108.98392 146222 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99192 59752 +110.98106 83025 +111.1168 121702 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +111.98869 34389 +112.12456 84335 +113.13237 71737 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +114.06748 83247 +117.06982 30239 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07772 27283 +122.99961 32219 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.13245 21243 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" +127.07531 26058 "Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True" +127.14804 64824 +128.04678 175212 +129.05452 854890 +131.08543 75905 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +136.00728 39586 +137.98663 39426 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +138.99454 122317 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +141.06984 24927 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.06245 20461 +144.9605 44289 +146.05731 66395 +146.95763 147665 +147.06512 363193 +149.02318 202908 +153.16408 23730 +158.97627 81515 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97314 42487 +162.97017 24191 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +165.07008 40091 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +172.95558 2041850 "Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95895 55413 +174.95261 1562774 +175.14818 29927 +175.95593 43979 +176.94969 189062 +177.95302 25521 +190.96605 548220 "Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +191.96922 55277 +192.96315 405076 "Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2" +194.96008 72286 +204.03244 23377 "Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" +206.04823 28156 "Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" +209.02925 64311 +219.13808 27649 +223.16927 23549 +237.05829 90879 "Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O" +242.18291 41829 +257.22656 22433 +259.02869 1172930 "Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" +259.1904 24726 +260.03201 66855 +260.19412 33289 +261.02573 835554 +262.02896 96908 +263.02277 150739 +272.02679 29535 +282.05261 22174 "Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3" +324.98645 25470 +327.25314 51232 +429.0892 39122 + +NAME: Propiconazole_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2412 +PRECURSORMZ: 306.10004 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17Cl2N3O2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +67.05418 552821 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +68.06202 1030209 "Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False" +69.06982 3584596 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +70.07767 296247 "Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +74.01501 327151 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02289 423811 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +82.03995 412855 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +85.06477 502707 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True" +85.10113 405487 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.07256 979517 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" +99.02284 440748 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98392 1425409 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99174 640839 +110.98093 740707 +122.99948 723636 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +128.00218 311983 "Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N" +128.06192 703160 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +136.00735 454881 +137.98656 670044 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" +138.99443 974958 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +140.99138 296370 +144.96043 738910 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +146.97612 958672 "Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" +148.97328 421393 +158.9762 1238744 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97322 768016 +162.97041 313978 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" +172.95554 27286380 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95885 2084001 +174.95248 17524622 +175.95583 1373581 +176.94952 2821346 +190.96594 9788582 "Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +191.96925 742698 +192.9631 6309526 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" +193.96643 443129 +194.96013 1008784 +206.04793 605781 "Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" +256.00366 275476 "Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" +259.02862 16228730 "Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" +260.03195 2049103 +261.0256 10371682 +262.02893 1315964 +263.02258 1715132 + +NAME: Tebuconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2434.3 +PRECURSORMZ: 294.11774 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22ClN3O +INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +67.05418 607234 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True" +70.03995 5693050 "Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +77.03853 1026488 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 322875 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05419 387318 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06986 385668 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.03995 5327692 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 4562284 +85.06475 1316042 "Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True" +85.10114 1544027 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" +89.03853 3420965 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04639 661825 "Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05419 763119 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +98.99954 1153934 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.08038 401386 "Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" +102.04636 335839 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05417 2872456 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +113.01512 336836 "Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05418 574010 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06979 326450 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +125.01518 27428650 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.0185 2004723 +127.01217 9155065 +128.0619 1995640 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06973 1886801 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07761 488698 +138.023 2164505 +139.03079 2351902 "Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" +140.02002 945208 +141.0278 1233634 +145.0647 535432 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +150.10251 1154491 "Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" +151.03081 371038 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.04646 2277470 "Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" +155.06023 1360103 +162.02301 1040506 +163.03081 5861830 "Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" +164.0342 1407540 +164.11816 539679 "Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True" +165.02792 3574452 +165.04649 1641240 "Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" +166.04982 521266 +167.04355 853152 +168.11307 1260663 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" +181.04131 500657 "Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" +183.03841 334641 +192.03212 704434 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" +205.07787 755154 "Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True" +207.09346 2399679 "Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True" +208.09683 446162 +209.0905 673128 +250.074 31522050 "Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True" +251.07732 3957559 +252.07097 9784922 +253.07431 1224176 +274.11029 1039882 "Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True" +276.10751 343220 + +NAME: Tetraconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2000.4 +PRECURSORMZ: 343.69571 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11Cl2F4N3O +INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +82.03997 1732578 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +89.03856 1807605 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02293 1455918 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +101.0009 1827911 "Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True" +102.04641 2180031 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +115.05421 1633578 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +122.99954 1947191 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01524 2014918 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.06981 870774 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +136.00745 7076328 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" +137.01523 3412645 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00444 2388037 +139.01222 1031605 "Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2" +149.01529 2164217 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02307 1748540 "Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3" +151.01227 1138894 "Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2" +152.00236 1108819 "Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O" +155.00568 841697 "Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF" +158.97627 8414278 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97331 5608647 "Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2" +163.00566 1626878 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" +169.02145 1030308 "Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF" +170.97626 9482360 "Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" +171.98404 2159878 "Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False" +172.97339 6383674 "Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2" +173.98117 1413345 +174.9704 1361189 +183.0791 838764 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +184.99199 2360936 "Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" +185.97461 1373520 "Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO" +186.98898 1624848 "Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2" +187.97162 910047 "Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO" +190.98244 3624490 "Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F" +191.03702 1100721 "Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2" +192.97968 1866486 "Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3" +204.03232 2570214 "Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" +206.02934 826459 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +212.98544 991765 "Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4" +218.04804 3796232 "Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" +220.045 1117666 +254.02451 3515113 "Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True" +256.02154 2055892 +267.01935 3046316 "Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True" +336.052 81645312 +337.05554 11051118 +338.04883 26127950 +339.0527 3540245 + +NAME: Triadimenol_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2056.9 +PRECURSORMZ: 283.04742 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18ClN3O2 +INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 54 +70.03994 5573554 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +71.0433 239457 +72.98392 430453 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.04674 566755 +75.0229 754606 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03852 434100 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05418 435733 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06985 422642 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.03994 373877 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04771 466221 +84.05562 667667 +84.09332 323733 "Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +85.0396 1126299 "Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O" +98.99955 2313350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00735 1039654 +100.99662 517532 +102.0044 357497 +110.03487 298080 "Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" +110.99956 616215 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.05045 20693084 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +113.01516 463310 "Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" +113.05375 1673398 +126.99445 827883 "Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" +128.00223 15175712 "Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" +129.00555 1474989 +129.9993 4895978 +131.00259 356520 +131.0854 326271 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +139.0056 627460 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.01001 1329526 "Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" +143.00713 350436 +147.06543 233733 +150.10248 1612782 "Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" +153.02129 495638 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02895 257340 "Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO" +168.11305 15995738 "Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" +169.00496 558143 "Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" +169.11034 252224 "Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2" +169.11633 1541469 +170.0127 491753 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" +171.00198 222963 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" +172.00975 247660 +180.03223 326948 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +181.0162 489388 "Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02925 230809 +183.05718 447645 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" +208.02712 1167855 "Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" +209.01158 335330 "Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True" +210.02412 323230 +211.05194 401232 "Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True" +221.08426 268518 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" +238.03764 260048 "Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" +281.05096 384385 +355.06964 475338 + +NAME: Triadimenol_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2070.7 +PRECURSORMZ: 293.17468 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18ClN3O2 +INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 116 +69.06983 31011 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" +70.07768 297883 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.04909 17117 "Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True" +73.02839 42882 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +75.02293 51576 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 51048 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 16245 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05419 18575 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06986 24345 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07766 51031 "Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False" +83.08547 20897 "Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" +84.09334 24526 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +85.02836 64170 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +87.04404 22843 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03853 24431 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05418 66193 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04909 58421 "Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08548 62275 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.0362 25746 +99.04398 139191 +99.11676 16823 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +100.00736 64326 +100.9966 22257 +102.04638 19994 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.06197 60791 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 23395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +110.10888 24101 +111.04414 25138 +111.11675 24716 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +112.05044 1143564 "Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" +113.03841 39769 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +113.05375 118585 +113.13238 86642 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +115.05416 20056 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06977 21914 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08546 18047 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.0647 29865 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +126.06743 31281 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +127.03885 42921 +127.05402 41393 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.00224 853459 "Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" +128.06192 27589 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.00557 76517 +129.06973 51519 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +129.99931 275135 +131.00262 15333 +131.08543 57996 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +134.03612 18969 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" +137.13235 16665 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +139.00558 52933 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +139.05414 52327 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.07526 55566 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" +140.08298 11537 "Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O" +141.01004 92435 "Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" +141.0697 146043 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.0071 15221 +144.05687 12078 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +145.0647 20655 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.07253 14363 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08029 16273 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +149.02324 13808 +150.10243 102464 "Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" +151.02408 17352 +151.07524 13638 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" +153.0213 35499 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +153.06972 41551 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +158.97621 12844 "Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2" +160.08812 17677 "Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN" +161.09598 20554 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +164.06187 12605 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" +168.11307 970706 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" +169.00485 69996 "Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" +169.11639 85442 +170.0127 23999 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" +171.01062 30631 +174.06754 28102 +174.10364 22297 "Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False" +175.11159 15838 "Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True" +177.09094 12674 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" +178.07753 13812 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +181.06441 32982 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +181.08556 17517 +181.10098 23295 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +183.05678 17812 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" +183.08026 15816 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +186.09927 14638 +190.09866 12767 +191.10644 22936 "Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" +194.10875 14567 "Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O" +196.98492 13270 +199.04239 14929 +199.11166 13967 "Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O" +205.1012 14858 "Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2" +205.12233 13435 "Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2" +207.11676 27720 "Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2" +210.01102 18515 "Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN" +210.10346 19668 "Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3" +210.99068 16773 +211.0753 23833 "Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False" +225.04276 29936 "Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True" +226.99541 12703 +232.12434 19258 +238.03749 45679 "Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" +238.96753 46343 "Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2" +240.94694 13418 +242.11723 22833 +248.09468 13129 "Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3" +252.98325 61236 "Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2" +254.96223 21968 +268.9783 19818 +270.96698 18716 +299.00693 14375 +411.13229 139426 +412.13275 46888 +413.12875 29185 +415.03662 14564 + +NAME: Metconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2520.1 +PRECURSORMZ: 319.14459 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22ClN3O +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 126 +69.06984 882078 "Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" +70.03996 4149192 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +71.08549 1409850 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +77.03853 611040 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05421 811896 "Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" +82.03995 3954402 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04777 3650502 +84.09334 401911 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" +85.10114 934127 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" +86.07256 1959560 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False" +89.03854 2812979 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 541792 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05421 1258662 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06988 261231 "Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.0855 704267 "Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +97.06477 1205100 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10116 535350 "Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" +98.03622 276018 +98.10452 221839 +98.99955 536152 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11678 351115 "Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True" +100.99662 225875 +102.04637 333693 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05418 735903 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +107.08549 2125080 "Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" +109.10117 343069 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" +110.07109 446339 "Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" +110.10895 508792 +111.08041 274252 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True" +112.00738 439576 +112.12462 212413 +113.13237 226486 "Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True" +114.06756 214888 +115.05418 3375800 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06198 1397111 "Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.0698 2307557 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +118.0776 255978 +125.01519 20764222 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +125.09603 4168928 "Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True" +126.01851 1375912 +126.0994 346934 +127.0122 5637092 +127.05401 220404 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06194 1347333 "Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +129.06975 3108183 "Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" +130.07764 786665 +131.08543 580613 "Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" +138.02298 474211 +138.06613 4327012 "Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" +139.03081 2219602 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" +140.02004 487597 +141.02783 808132 +141.06976 4606048 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07323 697413 +143.08546 345028 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.0569 300115 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +145.06471 4283698 "Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False" +146.06808 259802 +147.08032 649273 +149.02328 211331 +151.03081 1312828 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" +151.14806 339599 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +152.03868 395309 +152.06189 745338 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" +152.08159 286154 "Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True" +153.04645 1527358 "Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" +153.08952 2407912 +154.07758 445458 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" +155.08543 883600 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +159.08037 1119865 "Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False" +162.02293 278901 +163.03082 1638629 "Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" +164.03864 576500 +165.02791 1540915 +165.06976 745901 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07773 325204 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.0257 354659 +167.06212 711822 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" +167.08543 937760 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.03358 312350 "Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False" +169.101 235590 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +175.03082 647027 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" +176.03865 949730 +176.11816 461702 "Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True" +177.0464 966272 "Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" +178.03575 462615 +178.0777 524449 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.02573 2162436 "Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" +179.04343 457091 +179.0622 247358 "Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.03355 1064754 "Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" +181.04132 2022312 "Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" +181.10107 256696 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.03044 552995 +182.10901 411435 "Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False" +183.03842 474055 +189.04643 444184 "Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True" +191.06212 258081 "Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True" +192.03217 718874 +193.04144 1062642 "Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" +194.04922 1291665 "Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False" +195.03851 686692 +196.04628 366825 +197.13238 859350 "Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True" +207.05705 720667 "Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True" +209.10902 235960 "Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True" +215.14308 956620 "Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True" +217.07785 1450905 "Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True" +219.09341 1197994 "Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True" +221.07265 521367 "Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True" +232.10127 1670206 +233.10442 257786 +234.09828 553362 +235.08832 1468234 "Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True" +237.08537 698565 +239.004 229278 "Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O" +248.0584 1270709 "Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" +250.05547 408103 +250.11176 2773806 "Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False" +251.11507 310111 +252.10869 876147 "Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O" +262.074 885440 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" +264.07098 276198 +301.13397 791926 +303.13095 235751 +319.14459 529161 "Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False" + +NAME: Triflumizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2061.5 +PRECURSORMZ: 345.08514 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15ClF3N3O +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 128 +68.03688 2151173 +69.03346 156091 +69.06984 338400 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08549 197308 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +73.06475 843795 "Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True" +74.01502 122948 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 135209 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +81.04472 473101 "Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True" +81.06988 397246 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 329178 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +88.05185 93187 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" +91.05422 124680 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.01354 116713 "Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F" +93.06988 93003 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 112167 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +99.04401 124738 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" +108.98399 194844 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +114.06752 89051 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" +119.01023 93398 "Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3" +119.0491 95727 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0855 88159 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04399 126512 +124.01815 100989 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" +125.01969 856111 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" +126.06743 88613 +132.01807 333423 "Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O" +134.03996 109009 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.02751 92903 "Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3" +141.06975 87000 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.01028 956554 "Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True" +144.01808 1901401 "Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False" +145.03218 451039 "Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2" +148.0304 147924 "Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3" +150.01053 305728 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +151.02313 100416 +152.02628 188154 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" +152.06203 166826 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" +154.99319 413995 "Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO" +155.06024 220787 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.01802 99217 "Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O" +156.09335 88642 "Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3" +156.99623 510231 "Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2" +158.98073 374419 "Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True" +159.98846 208195 "Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False" +160.97777 139021 "Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO" +163.01825 110984 "Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O" +163.02266 321139 "Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2" +164.0305 724143 "Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N" +165.03845 239687 +165.06984 233984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.00104 386587 "Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN" +169.00896 113606 "Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO" +170.02115 1478655 "Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N" +171.02901 309026 +174.0042 92792 "Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3" +176.01329 143407 "Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO" +178.98692 4811641 "Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" +179.99028 572582 +180.98395 1511588 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.98743 257386 +182.0713 186634 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" +183.07979 127636 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +184.03685 1314494 "Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N" +185.04005 178296 +185.09601 137566 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +185.99164 2630093 "Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N" +186.995 236738 +187.98865 955849 "Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO" +189.02583 168051 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" +189.07001 160727 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.02905 266229 "Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO" +191.00092 171767 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" +191.10658 133321 "Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3" +192.03653 155572 "Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3" +196.0134 192366 "Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True" +197.04469 130030 "Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O" +197.99173 409877 "Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N" +198.01126 173190 "Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO" +198.99942 1948872 "Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O" +200.00725 1180537 "Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N" +200.99646 764315 "Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3" +201.01062 98184 +202.0043 350911 +203.02434 247216 "Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False" +204.04921 95950 "Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3" +204.99011 596954 "Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False" +205.99789 8651088 "Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True" +207.00114 926178 +207.99492 3009454 "Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN" +208.07294 148460 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" +208.99817 446446 +216.00232 240666 "Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO" +217.03963 228926 "Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +218.04794 5145313 "Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True" +219.00574 2043698 "Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False" +220.04492 2221995 "Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3" +221.00269 831192 +221.08437 829331 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" +222.01096 228639 "Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN" +223.04759 137097 "Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2" +224.0555 530126 "Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O" +225.00249 381968 "Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2" +231.06036 134252 "Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O" +232.00717 446568 "Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3" +234.0041 242479 "Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3" +237.05074 136088 "Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False" +240.0385 151488 "Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N" +246.02292 101392 "Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3" +248.04474 760931 "Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N" +250.06033 695362 +251.06606 180296 +252.01331 736888 "Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True" +252.05743 150569 +254.01024 176969 +260.04486 140330 "Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N" +266.02899 286687 "Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True" +272.01953 522439 "Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True" +274.01654 167613 +278.05539 6647038 "Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +279.05866 826844 +280.0524 2102942 +284.03946 254906 "Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True" +286.0354 775600 "Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True" +287.04315 2451502 "Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False" +288.04639 535239 +289.04013 763960 +290.0434 104138 +302.03033 89311 "Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True" + +NAME: Triticonazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2553 +PRECURSORMZ: 309.25729 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20ClN3O +INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N +INCHI: +SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 124 +67.05417 236158 "Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" +69.0698 126036 "Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" +70.07765 338013 "Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +77.0385 309219 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05416 248855 "Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" +81.06982 453375 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.03992 1740565 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.08543 2980655 "Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" +84.09328 142023 "Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +89.03849 679677 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05416 432758 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06983 123483 "Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True" +95.04906 113252 "Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08544 452461 "Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +97.1011 137066 "Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True" +99.04395 115126 +102.04629 224259 "Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.05412 219676 "Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True" +105.06979 113809 "Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" +107.0854 110550 "Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" +109.1011 145530 "Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" +111.11671 164443 "Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True" +113.03838 134653 "Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True" +114.04633 366684 +115.0541 4502036 "Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +116.06191 1616278 "Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False" +117.06972 221917 "Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True" +123.08022 121929 "Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True" +123.11663 180171 "Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True" +125.01512 1874840 "Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.06734 370137 +127.01214 994760 +127.05406 310887 "Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True" +128.06187 1560234 "Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +129.06969 1406486 "Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True" +130.07756 235666 +136.00728 119512 +138.99432 301481 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.054 587656 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.06183 123905 "Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O" +141.06967 1179629 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07759 757457 +143.0854 360927 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.05678 110629 +149.01515 784498 "Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.02293 409918 +151.03078 1612699 "Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True" +152.02014 229441 +152.0619 807988 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" +153.06967 1144466 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07732 292219 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" +155.06018 571027 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09328 110377 +157.06465 1537214 +158.06804 236949 +162.02295 126573 +163.03075 503560 "Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True" +164.03854 194912 +165.02783 272602 +165.06975 1503287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07758 937081 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08099 131651 +167.08536 2250558 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.08876 352672 +169.06453 265461 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +170.07237 347761 "Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN" +175.03078 803015 "Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03859 184821 +177.02777 261483 +177.0464 1367494 "Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.04974 229000 +178.0775 440742 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.02566 1988403 "Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True" +179.08528 937103 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.02881 118476 +180.08874 216504 +180.09308 911822 "Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False" +181.02268 459606 +181.10097 2302111 "Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +182.10887 7336740 "Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False" +183.11223 1169311 +184.08804 192261 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" +185.0959 249081 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03075 112496 "Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True" +189.04636 338863 "Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" +191.00084 495535 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" +191.02553 420605 "Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True" +191.10631 226863 +192.03339 205470 "Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False" +192.98035 119135 +193.04973 140443 +195.1167 3059716 "Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True" +196.11993 482277 +202.05418 589110 +203.05753 127307 +204.05127 239095 +205.04138 895087 "Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True" +205.12234 110788 +207.03825 164475 +213.12715 641266 "Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.06197 1469584 "Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True" +216.06534 181036 +217.07773 8689338 "Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True" +218.08102 1278002 +219.07472 3153675 +220.06484 1628396 "Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False" +220.07791 359166 +221.08426 524382 "Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True" +222.06189 426198 +230.08559 498004 +232.08276 151124 +233.0725 399473 "Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True" +235.0882 10954529 "Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True" +236.09151 1553952 +237.08518 3468018 +238.08853 484982 +247.08818 115346 "Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False" +248.09615 261124 "Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False" +282.05023 139475 +284.09445 319407 "Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True" +299.1182 2477713 +300.1214 443311 +301.11523 817755 "Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O" +302.11835 110075 + +NAME: Ipconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2595 +PRECURSORMZ: 333.15979 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24ClN3O +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 138 +67.05418 586560 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" +69.06982 634401 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" +70.03994 3400668 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" +71.08547 326996 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +77.03851 661226 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05418 929381 "Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True" +81.06985 722679 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.03994 4977468 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04774 6095776 +84.09331 451709 "Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" +85.06471 779045 "Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True" +85.10113 1047610 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" +89.03852 2506335 "Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04637 517892 "Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05419 1267572 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06986 1467767 "Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True" +95.08546 1628373 "Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +96.09327 279496 "Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False" +97.06477 504945 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10115 882880 "Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True" +98.03618 440691 +98.07253 404021 "Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True" +98.99951 542819 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99662 280314 +102.04636 259443 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05415 653577 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.06985 328234 "Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.08548 309623 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True" +110.07107 251299 "Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" +110.10894 266568 +111.08038 570607 "Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True" +111.11677 715505 "Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True" +112.00737 207590 +113.13235 210904 "Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True" +115.05416 2786656 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06196 1154411 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.06978 1400644 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +121.1011 1930825 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" +123.11671 253976 "Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True" +125.01517 18560266 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +125.13239 999734 "Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True" +126.01849 1498743 +127.01219 5888634 +127.05396 229670 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.01556 427626 +128.0619 1479746 "Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +129.06972 7682746 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" +130.07318 1112289 +131.08542 355540 "Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" +138.02298 569649 +138.06609 2452478 "Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" +139.03081 2927696 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" +139.11159 1130454 "Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True" +140.01984 339089 +141.02779 636179 +141.06972 1969590 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 463761 +143.08543 214696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.0569 264527 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" +145.06468 2574126 +146.07243 294322 +147.08031 436884 +149.01517 243376 "Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" +149.09598 254526 +151.03082 1185411 "Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" +152.03864 380711 +152.08171 2056397 "Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True" +153.0464 1687281 "Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" +154.0775 342372 +155.08537 713588 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +159.0804 384984 +163.03076 1023709 "Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" +164.03857 1736510 +165.04654 1168167 "Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" +165.06982 1429658 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.03569 940576 +166.09738 432258 "Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True" +167.04341 313607 +167.06212 806068 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" +167.08543 2096462 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09318 863032 "Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O" +169.10109 645634 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +175.03082 701913 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" +176.03854 291916 +177.02783 213841 +177.04648 2086446 "Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" +178.04973 441307 +179.02571 2010972 "Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" +179.04346 754427 +180.03343 768767 "Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" +180.11305 1433866 "Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True" +181.02275 748239 +181.10089 418932 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.04927 446289 "Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False" +189.0464 438982 "Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" +190.13371 1020129 "Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True" +191.06201 492762 "Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True" +192.03201 235351 +193.04082 447275 "Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" +195.05707 857606 "Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True" +197.05414 187827 +203.06204 1567899 "Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07002 615694 +205.05917 694595 +206.06726 264417 +207.05704 453614 "Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True" +208.07283 241663 +208.14427 296716 "Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True" +211.14803 699157 "Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +221.07266 1024262 "Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True" +222.08084 302324 "Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False" +223.06973 476220 +223.12462 240324 "Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True" +229.15862 656532 "Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True" +231.09344 683317 "Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True" +233.10908 877548 "Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True" +235.10588 223880 +246.11681 737316 +248.05836 782792 "Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" +248.11368 220005 +249.1039 3299884 "Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True" +250.05548 259300 +250.10683 494138 +251.10088 1623564 +252.10431 199882 +253.11633 191677 +262.074 712107 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" +264.07089 229266 +264.12738 1390572 "Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True" +265.13052 243719 +266.12424 446048 "Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O" +272.09467 1342335 "Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True" +273.09802 208088 +274.09177 398722 +315.14929 843286 +317.14648 279230 "Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O" +318.13675 472244 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True" +333.15979 441118 "Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False" + +NAME: Fuberidazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1921.2 +PRECURSORMZ: 184.0631 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +75.02293 366866 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 582142 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +78.0464 672001 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False" +90.03384 993572 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05421 401085 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.03124 877233 +102.04637 803146 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.04161 1202454 "Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False" +104.06198 371228 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +128.04941 1735678 "Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04462 4268916 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" +130.03987 1771538 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" +155.06026 9084013 "Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06798 8949166 "Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07146 861910 +183.05537 5751322 "Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O" +184.06306 33889968 "Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False" +185.0663 4265171 + + +NAME: Fenpropimorph_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1911.8 +PRECURSORMZ: 303.25565 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +86.05997 179818 "Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" +91.05418 208328 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +110.09638 444312 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" +126.06744 159501 +126.09129 184545 "Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True" +128.10686 11155056 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" +129.06969 977330 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0854 192796 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +147.08029 188461 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +303.25565 138525 "Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" + +NAME: Fenpropimorph_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.8 +PRECURSORMZ: 303.25555 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +70.0651 20307440 "Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True" +84.08075 9429270 "Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" +86.05998 14735932 "Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" +91.05418 16775366 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06986 5865755 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +110.09638 68981208 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" +115.05417 11662899 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06978 26159858 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +128.10686 552684096 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" +129.11005 49092144 +131.08536 12380929 "Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +145.10107 15727732 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +173.13243 14628819 "Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True" +303.25555 8990729 "Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" + +NAME: Spirodiclofen +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2708.9 +PRECURSORMZ: 355.0697 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24Cl2O4 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 112 +67.05418 793767 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +69.06983 1078922 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +70.07768 577399 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.08548 56536816 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +72.08881 3225862 +72.98389 648038 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.04674 722811 +77.03853 584677 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05418 2076981 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06986 5217548 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 623731 "Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" +86.01503 894576 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.0229 3033692 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +96.98394 1989493 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98093 1039683 +99.08037 2470348 "Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" +106.94493 1625718 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94199 1335406 +109.06474 12611894 "Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True" +110.10894 821321 +115.05412 586960 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +120.9839 744950 "Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True" +121.99167 2286094 +122.99945 4078054 "Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.98871 1046432 +124.99653 1479155 +139.05414 930959 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.01517 590093 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02309 618264 +151.01216 588830 +152.06189 1180781 +153.05449 1727292 "Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True" +156.96056 38544056 "Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True" +157.96393 3953012 +158.95756 26516482 +159.96098 2873824 +160.95456 5088790 +162.02293 969978 +165.00996 637221 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +165.06976 901499 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +172.95544 2434012 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.96677 598756 "Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4" +174.95253 1385214 +178.07748 593661 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.0854 772918 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.00473 651363 "Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2" +182.97621 1311860 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" +184.95549 16351876 "Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True" +185.96332 3179122 +186.9525 9855636 +187.9604 1871133 +188.94949 1605572 +193.00499 739290 "Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2" +194.98427 7513598 "Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3" +195.98772 689211 +196.98112 2681645 "Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO" +198.9888 630566 +203.0622 1237348 "Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl" +205.00513 772854 "Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2" +208.99983 1149129 "Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3" +212.95032 9069948 "Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True" +213.95361 827368 +214.94734 5844187 "Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2" +215.0622 717804 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" +216.94455 1200477 +220.99991 2527743 "Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3" +222.99702 1010379 "Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO" +229.95314 5882692 +230.96129 2929632 "Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True" +231.05702 3383059 "Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO" +231.95016 4055450 +232.95822 1879972 "Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O" +233.07263 2744165 "Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO" +233.9471 620373 +240.98149 2823639 "Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True" +241.04132 1149427 "Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO" +242.97868 2126894 "Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2" +243.0683 1057429 "Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4" +249.02307 779724 "Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True" +249.06749 7548206 "Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True" +250.07083 1063661 +251.02005 574268 "Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3" +251.06451 2669247 "Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl" +252.00992 659834 +255.96852 767131 +256.97665 2332021 "Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True" +257.96573 698754 +258.04419 1555019 +258.97388 1387856 "Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O" +259.05191 44058220 "Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True" +260.05512 7488649 +261.04892 13633221 +262.05216 2177265 +266.02585 824214 +267.03388 982686 "Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True" +270.99219 759541 "Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True" +277.06253 24436246 "Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True" +278.0658 4134138 +279.05954 7898326 "Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO" +280.06287 1256777 +284.03659 771925 +294.02063 16094732 +295.02481 3910232 +296.01785 10630813 +297.008 5716267 "Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True" +298.01511 1753246 +299.00485 2460292 "Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O" +312.03119 28511522 +313.03818 4834795 +314.02814 18075084 +315.03473 2876409 +316.02545 3211035 + +NAME: Spiromesifen +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2456.3 +PRECURSORMZ: 370.2135 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H30O4 +INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 90 +67.05415 3175431 "Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True" +71.08546 10402680 "Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" +77.03849 1721251 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +83.08543 2027139 "Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" +91.05416 16935472 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04903 6679960 "Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +99.08034 8274780 "Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" +103.05415 1578023 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" +105.06977 1526270 "Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +115.05413 20123018 "Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.06194 11668802 "Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06976 4168136 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08542 2745308 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +127.05405 1711000 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06189 11350620 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 10933793 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07759 4526740 +131.0854 12743778 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09314 3010624 "Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False" +141.06972 5024998 "Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True" +142.07761 3827966 +143.08542 2925609 "Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +144.09323 3317437 "Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False" +145.06467 3400779 "Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +152.06189 2354152 +153.06967 3298232 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07744 1529168 +155.0853 5865959 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.0932 2631832 +157.10107 4453549 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +158.07253 4507125 +159.08028 8640870 "Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True" +160.08809 5180084 +161.09592 1506787 "Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True" +165.06975 3997219 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07758 1776239 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.0854 3987655 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09316 1514487 +169.10103 6590463 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.07246 7081722 +171.08025 2588819 "Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True" +178.0775 1949188 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08528 2769332 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.10097 2305548 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.10893 3962598 +183.11668 7325449 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.08807 2534218 +185.09599 8064514 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +186.06738 17220584 +187.07513 9154091 "Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True" +188.08292 4233670 +192.09303 1904970 +193.10106 6213482 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10886 2035632 +195.11668 6948106 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" +196.11995 1595436 +197.09596 1929622 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +197.13232 5787302 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +198.14017 5509288 +199.14793 3398347 "Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19" +207.11671 1954001 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" +208.12457 18381930 +209.13242 30892888 "Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True" +210.14017 12362465 +211.11157 7293429 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" +212.08301 12313432 "Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False" +213.09078 8145667 "Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True" +221.09599 3977114 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +225.09082 5378136 "Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True" +226.13502 33648808 +227.14288 8730699 +231.10144 22586628 "Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True" +232.10477 3282188 +236.11935 17187076 +237.1272 5369130 +239.1064 9499207 "Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True" +240.10962 1498443 +244.14571 5107092 +253.12219 2480653 "Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True" +254.12984 147919168 +255.13251 23493706 +256.1351 2330954 +257.11691 2918090 "Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True" +271.13251 1916258 "Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True" +272.14035 132784976 +273.14786 31357560 +274.15247 4682224 +296.14047 5468397 +352.203 3697482 +370.2135 3727782 "Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False" + +NAME: Spirotetramat +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2767.8 +PRECURSORMZ: 373.18823 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 158 +73.04674 419679 +77.03853 488761 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 157046 "Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False" +79.0542 542839 "Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True" +80.062 266705 "Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False" +89.03854 320649 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05421 2121538 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06202 163409 "Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" +94.07769 468607 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +96.09329 1322750 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +99.11678 127279 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.04637 343944 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.05421 442183 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True" +105.06986 134875 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +106.0776 129459 "Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False" +111.08041 439146 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True" +111.11678 471357 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +115.05417 6630081 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06196 1568312 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06979 5320544 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +118.07761 1694037 +119.08546 671013 "Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +120.09328 156505 +122.10891 271239 +127.05402 261296 "Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True" +128.06192 1996886 "Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False" +128.10692 572008 "Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True" +129.06973 1063072 "Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True" +130.07761 495700 +131.08545 1517879 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True" +132.08881 361546 +134.10892 110530 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" +139.05405 112824 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06973 628759 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07764 490025 +143.08543 1401568 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08075 945259 +145.06468 2625938 "Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.07248 2393155 "Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.08037 413275 "Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True" +147.11673 455891 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +152.06187 270475 +153.06967 537101 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 315187 +155.08542 1076571 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.05662 841178 +157.10123 701427 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +158.09634 580466 +159.08037 990971 "Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True" +160.07573 209870 "Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +165.06976 600233 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07764 282917 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08537 514310 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.0806 303789 +169.10106 479467 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.09624 555769 +171.08028 1517056 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.05176 1242323 +172.08815 876870 +173.05971 1191106 "Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.13229 346872 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +174.10391 910681 +175.07535 139017 "Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True" +177.16368 233485 "Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21" +178.07765 295164 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08542 421821 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09328 497226 +181.10103 283412 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.10895 406235 +183.08043 558768 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.08806 359278 +185.09596 379952 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +186.09111 430502 "Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True" +187.09892 162270 +187.14798 183957 "Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19" +191.08524 132095 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +191.17931 144081 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" +192.09314 283467 +193.10104 212200 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09656 347199 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.11685 678645 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" +196.07579 423849 "Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True" +197.08342 440174 +197.13214 888276 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +198.09129 2199988 "Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True" +199.09457 405860 +200.0706 1396615 "Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True" +201.07831 179192 +203.09396 284650 "Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False" +205.10115 174329 "Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13" +207.11682 581051 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" +208.07297 213793 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" +209.09608 137784 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" +209.13245 837217 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" +210.09126 497577 "Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True" +211.09911 3955962 "Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False" +212.10693 2361240 "Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True" +213.09084 441211 +214.08612 9047846 "Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True" +215.08949 1820005 +216.1019 5444286 "Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +217.10535 768753 +222.12747 315183 "Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3" +223.11153 326853 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" +224.10692 687946 "Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" +225.12721 347500 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +226.12257 1220713 "Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True" +227.09387 307940 "Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False" +228.10187 1044148 "Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True" +229.10986 859521 "Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False" +230.11803 196658 "Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True" +235.11163 1824266 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" +236.11472 450961 +238.12224 140535 "Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True" +239.13011 232450 "Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False" +240.1382 1447454 "Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True" +241.12224 302456 "Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2" +242.11722 1567674 "Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True" +243.12044 212490 +244.13319 2081890 "Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +245.13683 351862 +250.12264 509348 "Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO" +251.13066 803099 "Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False" +252.13828 1372876 "Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True" +253.14143 258104 +254.11742 1437857 "Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True" +255.12068 201760 +256.13248 172323 "Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True" +257.14099 510344 +266.11697 233410 "Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2" +267.13782 155156 "Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True" +268.13303 9799741 "Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True" +269.14093 2354083 +270.14871 9624531 "Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True" +271.15201 1715334 +272.1542 115464 +280.16937 367334 "Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO" +282.1489 935353 "Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2" +283.15677 2884035 "Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False" +284.16501 2802486 +285.16806 543606 +286.14362 10994934 "Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True" +287.14697 2045058 +288.14969 187939 +296.16434 1072139 "Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2" +297.17203 319908 +298.18018 3450351 "Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2" +299.18359 1282544 +300.15936 5360902 "Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True" +301.1618 1202136 +312.19553 165816 "Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2" +314.17471 5071516 "Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True" +315.17838 1174670 +327.14618 236512 +328.15353 317644 "Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True" +373.18823 5883236 "Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False" +374.19165 1444224 +375.19476 204477 + +NAME: 17-alpha-Ethynylestradiol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2792.7 +PRECURSORMZ: 296.17728 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24O2 +INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N +INCHI: +SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 101 +67.0543 812371 "Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True" +77.03865 2386695 "Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.0465 603246 "Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05433 2369773 "Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06998 1645057 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03867 634106 "Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05435 4904720 "Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05772 525503 +93.07003 1043109 "Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +95.08564 941358 "Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +103.05438 2247082 "Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True" +105.07003 2986699 "Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True" +107.04928 2410829 "Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05712 573963 "Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False" +115.05437 7023509 "Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True" +116.06217 2511961 "Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False" +117.06999 3493086 "Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True" +118.0733 518570 +119.08567 974041 "Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True" +120.05711 754953 "Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False" +121.06491 1790399 "Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True" +124.08841 2228104 "Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False" +127.05434 1208802 "Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" +128.06218 3587378 "Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" +129.06998 2606229 "Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" +130.07782 486532 +131.04932 6518714 "Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +132.0571 1938124 "Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False" +133.06494 8575894 "Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True" +134.06827 1036285 +136.08842 1011606 "Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False" +137.09622 607483 "Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True" +141.06998 2135182 "Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +142.0779 542095 +143.08572 711572 "Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +144.05713 4407134 +145.06491 10512822 "Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +146.07269 4192040 "Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" +147.08052 1727038 "Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" +152.06216 1268335 +153.06992 1288428 "Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" +155.0605 2697742 +157.0649 8630677 "Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" +158.07272 4329591 +159.08054 7486106 "Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +160.08832 14984176 +161.0917 2553324 +165.06998 1699558 "Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" +166.07333 500936 +167.0856 728070 "Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" +169.06488 1546703 "Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" +170.07272 1306596 +171.08052 4306012 "Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" +172.08827 4167449 +173.09619 2111384 "Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +178.07776 535865 "Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" +179.08548 776081 "Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" +181.0649 1447858 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07278 681280 "Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" +183.0805 2302296 "Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +184.08841 1305660 +185.09619 3621199 "Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +186.10403 1593680 +194.07277 522593 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.08058 1397507 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08838 788522 +197.09621 2103396 "Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +198.10405 1340195 +199.11185 2097232 "Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +200.1197 1511539 +207.08064 1217334 "Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O" +208.08846 1730656 +209.09631 1494972 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" +210.10423 1064882 +211.11195 3304900 "Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +212.11989 1112349 +213.12752 48634956 "Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +214.1308 7828743 +215.13434 792142 +221.09625 1056559 "Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True" +222.10448 504607 +223.11191 575046 "Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True" +224.11987 1037325 +225.12804 854599 "Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +226.13541 1788593 +228.15106 2435418 +235.11198 1327423 "Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True" +236.12041 696731 +237.12802 606560 +239.1432 1505515 "Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" +249.12769 966565 "Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True" +250.13553 3811475 +251.13844 715389 +253.12248 1096238 "Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True" +263.14322 1165916 "Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True" +268.14615 2026303 +270.16174 620687 +278.16684 658494 +281.15381 492552 "Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True" +296.17728 11064023 "Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False" +297.1806 2248035 + +NAME: Bisphenol A +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2195.2 +PRECURSORMZ: 228.1147 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16O2 +INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +77.0387 1880098 "Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.03872 1227746 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05438 9032927 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +107.04931 2419231 "Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.0544 2366195 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04932 14996684 "Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +120.05267 1513505 +128.06223 1283906 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +135.08061 1545468 "Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +139.05441 1203706 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.07004 1432280 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06221 2248303 +153.07001 1342392 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +157.06497 1037737 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +165.07008 4076314 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07784 1013549 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08569 2453811 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +169.06494 2727470 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +177.06999 1145742 "Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True" +181.06497 1087908 "Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True" +183.08063 1188955 "Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True" +195.08067 4052835 "Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True" +197.05992 3255444 "Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06775 3135455 "Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False" +213.0912 90417720 "Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True" +214.09441 14115771 +215.09814 939247 +228.1147 7438710 "Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False" +229.11807 1393385 + +NAME: 4-tert-Octylphenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1601.6 +PRECURSORMZ: 206.1664 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +77.03854 12261367 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05421 5624870 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05421 21404478 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04912 16794878 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +107.0491 109753656 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05241 6539952 +115.05418 3842612 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +119.04912 11775989 "Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06477 3301394 "Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" +133.06488 6097127 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07269 10438494 "Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08035 306380768 "Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08359 24557076 + +NAME: Estrone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2701.2 +PRECURSORMZ: 270.1616 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O2 +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +INCHI: +SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 88 +67.05427 683975 "Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +77.03861 2302298 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 550167 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 2240844 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06993 691513 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03863 801725 "Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05431 4140004 "Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05764 476997 +93.06998 700835 "Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +95.08559 611946 "Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +97.06488 1130648 "Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +102.04644 463408 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05429 2125023 "Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.06998 2344289 "Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04919 2266236 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05428 7487014 "Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.0621 2775394 "Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" +117.06992 3495941 "Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08557 768805 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" +120.05703 3422720 "Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" +121.06481 1207905 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" +123.08048 753063 "Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True" +127.05425 1264030 "Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" +128.0621 4185512 "Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" +129.06992 2947506 "Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" +130.07774 629410 +131.04922 6492254 "Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +132.05702 1542788 "Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False" +133.06483 4761770 "Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" +134.06819 574526 +139.05426 529736 "Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True" +141.06992 2249328 "Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +142.07773 653306 +143.08557 821121 "Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +144.05704 5153879 +145.06482 9896741 "Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +146.07262 11536129 "Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" +147.08041 2568538 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" +152.06206 1439690 +153.06987 1510400 "Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" +154.07759 464133 +155.06041 2763812 +157.06482 11343033 "Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" +158.07263 6637496 +159.08041 6000005 "Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +160.08821 4947925 +161.09163 738848 +165.06987 1859916 "Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" +166.07777 506829 "Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True" +167.08551 948036 "Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" +169.06477 1696229 "Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" +170.07263 5420782 +171.08037 4911812 "Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" +172.08821 11196996 +173.09161 2669757 +174.10396 632813 +178.0777 460839 "Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" +179.08537 615489 "Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" +181.06476 1392090 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07272 546996 "Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" +183.08044 1812460 "Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +184.08833 1245943 +185.09608 19620568 "Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +186.10391 5483656 +187.10727 649983 +195.08043 1109540 "Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True" +196.08838 459505 +197.0961 1364196 "Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +198.10394 1063571 +199.11174 3626621 "Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +200.11502 900291 +209.09615 989184 "Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True" +210.10406 660558 +211.11182 3365535 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +212.11508 892147 +213.12743 7861306 "Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +214.13536 2482040 +223.1118 630997 "Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True" +226.13527 3092314 +227.10666 1245392 "Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True" +237.12744 2199444 "Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True" +241.12241 532615 "Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True" +242.13022 2025161 +255.13792 694335 "Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" +269.15387 549016 "Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True" +270.16156 45830856 "Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False" +271.16489 8883971 +272.16809 849365 + +NAME: 17-beta-Estradiol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2723 +PRECURSORMZ: 272.1771 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24O2 +INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N +INCHI: +SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +71.08553 28874 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +77.03857 55819 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 63883 "Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +91.05425 126310 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0699 87737 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04913 75790 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05422 197269 "Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.06205 84489 "Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False" +117.06985 105415 "Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True" +119.08553 27591 "Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" +120.05697 43216 "Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" +127.05421 23989 "Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" +128.06201 102039 "Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" +129.06984 73989 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" +130.07761 14442 +131.04916 193737 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +132.05693 61577 "Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" +133.06477 208280 "Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +141.06984 65519 "Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +142.07771 16097 +144.05695 162468 +145.06474 371110 "Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +146.07256 306835 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" +147.08032 74653 "Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" +152.06197 36550 +153.06978 48850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06027 95127 +157.06473 293275 "Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" +158.07253 188640 +159.08034 262162 "Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +160.08814 78488 +166.07318 14745 +167.08542 21991 "Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" +169.06473 48623 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +170.07251 65606 +171.08031 153728 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.08812 92363 +173.09148 88919 +175.07524 46658 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +181.06467 33803 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08032 68826 "Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +184.08812 43161 +186.10374 229197 +187.10709 51054 +188.08302 123730 +189.08632 34245 +195.0804 14680 "Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True" +197.09596 67388 "Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +199.1116 60669 "Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.09087 26028 "Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2" +209.0115 18221 +211.11166 81835 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +212.11998 34647 +213.12729 620781 "Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +214.13045 97876 +215.10651 45912 "Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True" +225.12732 19510 "Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +226.13534 68204 +228.15085 19345 +239.14293 37294 "Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" +244.14577 51387 +253.15872 48593 "Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O" +254.16688 65945 +270.16147 51935 +272.17706 1407329 "Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False" +273.18039 240543 +274.18369 24790 + +NAME: Progesterone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2892.7 +PRECURSORMZ: 314.22427 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H30O2 +INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N +INCHI: +SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 168 +67.0543 4706838 "Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +69.03355 1920143 "Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" +71.04922 870797 "Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True" +77.03865 9082381 "Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +78.0465 2276272 "Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" +79.05431 17480260 "Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +80.05766 1872998 +81.06998 6834459 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07328 673585 +83.08559 1227651 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" +84.05705 967224 "Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" +85.06488 2154674 "Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True" +89.03869 426212 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05434 30172472 "Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.05768 3644166 +93.07001 12394172 "Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +94.07784 2836142 "Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False" +95.08564 9735490 "Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +96.05705 4317624 "Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False" +97.06493 2405049 "Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +99.0806 330719 "Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" +103.05436 2280108 "Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +104.06211 972282 "Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False" +105.07001 17867894 "Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True" +106.07337 2970521 +107.08565 9712474 "Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" +108.09342 2278074 "Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False" +109.06493 13632199 "Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" +110.07274 1689873 "Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False" +111.08051 1319528 "Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True" +115.05434 5655394 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06215 1686210 "Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" +117.07 9334418 "Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +118.07778 1789934 +119.08566 10475654 "Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True" +120.09345 3580969 +121.10129 8350776 "Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" +122.07272 4354648 "Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False" +122.10906 1032203 +123.08056 5443409 "Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" +124.08839 30894080 "Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False" +125.09177 4542248 +128.06215 4104763 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06999 6252674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.0779 1872756 +131.08568 12466266 "Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" +132.09349 3601278 "Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False" +133.10132 11588746 "Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +134.1091 5955518 "Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False" +135.11696 6720575 "Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.08841 3704024 "Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True" +137.09621 3830869 "Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True" +138.104 986821 +141.06995 2812046 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07781 1842119 +143.08563 6137528 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09344 2623429 "Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" +145.10129 10397736 "Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" +146.10906 3220469 "Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False" +147.11691 14317601 "Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True" +148.12021 3712501 +149.13255 5008493 "Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True" +150.10403 888246 +152.06197 512629 +153.06999 863573 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 543832 +155.08556 4877182 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09338 1462931 +157.10126 4909689 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +158.10907 1936286 "Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False" +159.11691 8483583 "Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" +160.12025 2342230 +161.09619 3247856 "Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True" +162.10397 1427393 +163.11175 2354286 "Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" +165.06993 643148 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.08556 776990 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09316 468822 +169.10124 3181799 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 1264079 +171.1169 5111482 "Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" +172.12471 4345068 +173.13257 11346660 "Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" +174.10396 3766609 +175.11174 2557527 "Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" +176.11954 1153921 "Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True" +177.12738 1241740 "Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True" +178.1353 483037 +181.10121 812935 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.10899 453155 +183.11693 3345987 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12474 1531015 +185.13254 5685228 "Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" +186.14041 2056560 +187.14819 9190062 "Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True" +188.15154 2569452 +189.12743 1523168 "Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" +190.13528 5287614 +191.14308 21571112 "Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True" +192.14642 2898046 +193.10144 413053 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +195.11685 659974 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" +196.12494 464037 +197.13254 3113478 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +198.14038 1261766 +199.14821 2891552 "Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True" +200.15601 1487700 +201.1639 4265708 "Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True" +202.17169 1631623 +203.14302 457063 "Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True" +207.117 585761 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" +209.13261 892196 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" +210.14044 527375 +211.14825 11012962 "Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.15155 2466447 +213.1639 3682189 "Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" +214.17177 1783062 +215.14323 2625698 "Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True" +216.1512 1318209 +221.13263 338782 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" +223.14827 1001033 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" +225.16391 4152523 "Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21" +226.1722 2069912 +227.17972 5423840 "Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True" +228.18791 2914893 +229.15888 32360466 "Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True" +230.16203 6384102 +231.1749 1289341 "Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" +232.18314 332775 +237.16412 482606 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" +238.172 1003913 +239.17972 4289875 "Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23" +240.18282 790788 +241.15898 818792 "Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True" +243.17453 1942474 "Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True" +244.18245 6361220 +245.18564 1031445 +249.16392 573775 "Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21" +251.17975 407893 "Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23" +252.18788 671025 +253.19528 4724411 "Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True" +254.20363 4511072 +255.20648 1121372 +256.18237 1013544 +257.19034 3573622 "Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" +258.19263 594380 +263.17984 1236644 "Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23" +267.17474 902087 "Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O" +269.19067 342232 "Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True" +270.19833 656479 +271.20621 2697450 "Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True" +272.21378 25275140 +273.21713 5337242 +274.22037 493519 +278.20316 723267 +281.19022 3078032 "Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O" +282.19333 636564 +285.18503 445716 "Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True" +286.19318 505550 +296.21365 3914332 +297.21619 834583 +299.20071 17845166 "Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True" +300.20407 3927878 +301.20691 386280 +314.22427 14435122 "Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False" +315.22732 3171411 +316.23056 354527 +447.34674 509682 + +NAME: Testosterone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2733 +PRECURSORMZ: 288.20841 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H28O2 +INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N +INCHI: +SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 130 +67.05424 425856 "Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" +68.05758 32423 +69.06989 40720 "Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +77.0386 701107 "Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +78.04644 206546 "Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" +79.05425 1677740 "Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +80.06205 212420 "Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False" +81.06992 591913 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 87864 +83.08553 132100 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" +91.05427 2712295 "Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.05762 347222 +93.06994 1165998 "Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +94.07777 348187 "Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True" +95.08556 843191 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +96.05698 438830 "Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False" +97.10123 225039 "Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" +103.05426 164013 "Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +104.06209 107889 "Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True" +105.06992 1641197 "Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True" +106.07773 362834 "Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True" +107.04917 231952 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.08556 791873 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" +108.09338 226494 "Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True" +109.06484 1377189 "Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" +110.07266 295897 "Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True" +111.11686 89809 "Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True" +115.05426 293808 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06208 54416 "Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" +117.0699 705440 "Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +118.07771 180876 +119.08557 1042378 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" +120.09339 283969 +121.10119 622111 "Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True" +122.07263 346341 "Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True" +123.08047 632087 "Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" +124.0883 3096347 "Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True" +125.09164 287870 +128.06206 220792 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06988 580911 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07767 146160 +131.08559 960647 "Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True" +132.09337 265447 "Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True" +133.10121 554432 "Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +134.10901 403802 "Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True" +135.11685 343774 "Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.1247 198902 +137.0961 277512 "Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +138.1039 57211 +141.06987 131615 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07773 123164 +143.08554 501343 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09331 66154 "Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" +145.10117 268116 "Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" +146.10899 254486 "Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True" +147.0804 95276 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True" +147.11679 1285762 "Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True" +148.12456 421900 "Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True" +149.09608 321248 "Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True" +150.10381 153636 +151.11175 129271 "Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True" +152.062 37808 +155.08546 103204 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09323 64215 +158.07256 141873 +159.11679 250012 "Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" +160.08816 145963 +161.13245 257830 "Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True" +162.10376 195492 +163.14809 122973 "Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True" +164.11951 206339 +165.12733 237526 "Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True" +169.10114 92813 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +171.11676 144863 "Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" +172.08818 132181 +173.1324 250167 "Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" +174.10378 253404 +175.11162 210353 "Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" +176.11943 88738 "Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False" +177.1637 38439 "Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True" +183.11676 46215 "Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True" +185.13243 817797 "Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" +187.14806 422332 "Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True" +188.1559 151252 "Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False" +189.12735 68862 "Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" +189.16364 163919 "Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True" +190.13504 97146 +195.11685 57370 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" +197.13249 50230 "Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True" +199.14803 221936 "Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True" +200.15579 108028 +201.16364 216321 "Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True" +202.17162 208618 +203.14304 1200123 "Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True" +204.14627 283454 +206.16646 32118 +209.13243 45976 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" +211.14809 272618 "Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.15134 57168 +213.16373 355360 "Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" +214.16698 92310 +215.143 60304 "Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True" +216.15102 55312 +217.15874 113508 "Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True" +218.16704 51076 +226.17177 37673 +227.1797 204277 "Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True" +228.1873 842856 +229.1588 359919 "Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True" +230.16186 41138 +231.17433 428563 "Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" +232.17703 61957 +237.16373 184777 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" +238.16693 38109 +241.15854 66162 "Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True" +242.16649 51489 +245.19052 102650 "Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True" +246.19786 1126362 +247.2011 212107 +252.18724 143505 +255.17436 288345 "Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True" +256.17764 54890 +259.16943 50245 "Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True" +260.17758 70396 +270.19791 397018 +271.20062 89701 +273.18549 199263 "Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True" +274.18863 88305 +288.20841 1123316 "Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False" +289.21173 220898 + + diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,32358 @@ +NAME: Perylene_2H12 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2876 +PRECURSORMZ: 264.16858 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N +INCHI: +SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 264.16858 +NUM PEAKS: 33 +116.05576 29277.0 +118.06992 49651.0 +128.0558 37001.0 +130.06996 78584.0 +130.57159 17533.0 +132.08408 65686.0 +132.5858 12593.0 +207.0322 39569.0 +222.08282 13141.0 +223.06346 20762.0 +225.04277 18058.0 +227.02202 26370.0 +232.11204 30354.0 +236.1405 22796.0 +252.09322 8564.0 +256.11212 41765.0 +257.11557 8688.0 +258.12622 21742.0 +259.13446 11564.0 +260.14041 248997.0 +261.14358 51721.0 +262.15466 33597.0 +263.16254 63732.0 +264.16858 829577.0 +265.01968 18286.0 +265.17191 176460.0 +266.17523 18876.0 +283.03036 10261.0 +287.00632 11352.0 +295.10288 26727.0 +299.06152 33379.0 +359.0282 67046.0 +400.98447 17406.0 + +NAME: Perylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2886.9 +PRECURSORMZ: 252.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 252.09323 +NUM PEAKS: 19 +112.03071 49892.0 +113.03854 87510.0 +124.03076 100146.0 +124.53242 24923.0 +125.03855 179254.0 +125.54019 49039.0 +126.04636 131679.0 +126.54804 36313.0 +222.04645 28905.0 +224.06192 55632.0 +226.04175 37413.0 +246.04646 23286.0 +248.06204 140007.0 +249.07072 62236.0 +250.07765 641789.0 +251.07967 137600.0 +252.09323 1955166.0 +253.09656 402252.0 +254.09985 39987.0 + +NAME: Phenanthrene_2H10 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1827.1 +PRECURSORMZ: 188.14029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N +INCHI: +SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 188.14029 +NUM PEAKS: 17 +76.02767 185421.0 +78.0418 256858.0 +80.05586 881271.0 +90.04181 200162.0 +92.06206 537968.0 +94.06999 628791.0 +156.08402 836513.0 +158.09808 477819.0 +160.11218 2421148.0 +161.11554 310248.0 +176.10866 308983.0 +184.11224 2784543.0 +185.11562 445833.0 +186.12637 1283282.0 +188.14029 15115275.0 +189.1436 2312386.0 +190.14688 151400.0 + +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 178.0775 +NUM PEAKS: 19 +74.01508 137808.0 +75.02295 278714.0 +76.03075 608417.0 +87.02295 304266.0 +88.03076 497050.0 +89.03857 441168.0 +98.01511 150478.0 +150.04633 868927.0 +151.05415 546351.0 +152.0619 2275502.0 +153.06528 276320.0 +169.06468 272559.0 +174.04636 365846.0 +175.05423 272039.0 +176.062 3370523.0 +177.06982 1751846.0 +178.0775 13724432.0 +179.08078 2250119.0 +180.08412 138203.0 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 178.07754 +NUM PEAKS: 21 +74.0151 117371.0 +75.02296 245305.0 +76.03077 632686.0 +87.02297 236214.0 +88.03078 347832.0 +89.0386 507288.0 +91.05425 130861.0 +126.04636 128356.0 +149.04478 126331.0 +150.04637 641829.0 +151.05415 403195.0 +152.06195 1369833.0 +153.06534 175290.0 +169.06471 228827.0 +174.04639 255716.0 +175.05423 198784.0 +176.06204 2563053.0 +177.06984 1182037.0 +178.07754 11002398.0 +179.08081 1778803.0 +180.08418 132922.0 + +NAME: Acenaphthylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1501 +PRECURSORMZ: 152.06192 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H8 +INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 152.06192 +NUM PEAKS: 19 +74.01511 482670.0 +75.02295 550365.0 +76.03077 725415.0 +77.03858 588033.0 +86.01511 256400.0 +87.02298 375648.0 +91.05425 2992018.0 +92.06201 1652944.0 +93.06988 906934.0 +98.01514 483853.0 +99.02294 312809.0 +126.04639 589350.0 +149.03862 414697.0 +150.04639 3781501.0 +151.05417 3142749.0 +152.06192 21881232.0 +153.06525 2807302.0 +169.0647 1124323.0 +179.06026 753608.0 + +NAME: Acenaphthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1528.3 +PRECURSORMZ: 154.07741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +INCHI: +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 154.07741 +NUM PEAKS: 18 +74.01509 295758.0 +75.02295 509657.0 +76.03075 1635356.0 +76.53242 205544.0 +86.01508 191522.0 +87.02293 327509.0 +98.01508 227977.0 +126.04635 562426.0 +150.04636 1619866.0 +151.05418 1937000.0 +152.06194 9114349.0 +153.06969 18918992.0 +154.07741 12248891.0 +155.0808 1483779.0 +165.06972 206834.0 +167.08536 417705.0 +169.06462 800183.0 +179.0602 516826.0 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 202.07756 +NUM PEAKS: 17 +75.02299 112456.0 +87.02298 183640.0 +88.03079 367434.0 +99.02296 124952.0 +100.03078 376079.0 +101.03863 381288.0 +150.04642 86059.0 +174.04634 246963.0 +176.06194 141676.0 +198.0464 244370.0 +199.05429 285767.0 +200.06207 1958890.0 +201.06982 1103710.0 +202.07756 8104188.0 +203.08084 1377015.0 +204.08421 98067.0 +219.08043 186623.0 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 202.07759 +NUM PEAKS: 16 +87.02299 147113.0 +88.0308 305149.0 +99.02298 137042.0 +100.0308 508914.0 +101.03864 472094.0 +101.54032 82430.0 +150.04637 80741.0 +174.04631 212706.0 +198.04643 262925.0 +199.05429 295144.0 +200.06209 1960712.0 +201.06982 1270466.0 +202.07759 7974712.0 +203.08086 1335645.0 +204.0843 121774.0 +219.08044 182944.0 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 230.10886 +NUM PEAKS: 25 +88.03077 233962.0 +101.03861 353544.0 +113.03854 437845.0 +115.05423 690291.0 +128.062 293046.0 +151.05412 266397.0 +152.06195 961184.0 +153.06976 409346.0 +176.06192 232793.0 +189.06972 408734.0 +200.0619 342984.0 +201.06986 238974.0 +202.07758 1292332.0 +203.08093 374439.0 +213.06973 256631.0 +215.08548 1220866.0 +216.08881 217320.0 +224.062 181393.0 +226.07771 1503774.0 +227.08588 1198323.0 +228.09344 2885510.0 +229.10123 1791323.0 +230.10886 17890056.0 +231.11214 3536976.0 +232.11542 320231.0 + +NAME: Retene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2236.2 +PRECURSORMZ: 234.14029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18 +INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 234.14029 +NUM PEAKS: 43 +76.03078 50868.0 +88.03078 70382.0 +89.0386 88033.0 +91.05428 47890.0 +93.52686 48069.0 +94.53472 185982.0 +101.03864 312792.0 +101.54031 57167.0 +102.04642 124380.0 +106.53469 49550.0 +107.54251 62893.0 +108.03382 55874.0 +150.04642 46085.0 +152.06197 86605.0 +163.05409 91938.0 +164.06198 53769.0 +165.06982 159435.0 +176.06198 128470.0 +177.06981 45635.0 +178.07764 230278.0 +179.08545 79354.0 +187.05412 120708.0 +188.06204 91728.0 +189.06981 885109.0 +190.07764 398580.0 +191.08542 575438.0 +192.08876 165350.0 +200.06201 88262.0 +201.06982 93849.0 +202.07764 1208429.0 +203.08548 1460292.0 +204.09332 2204384.0 +205.09653 422698.0 +213.06987 103841.0 +215.08559 233458.0 +216.09346 72731.0 +217.10126 319326.0 +218.1091 123726.0 +219.11678 4416866.0 +220.12013 809848.0 +221.12337 74338.0 +234.14029 2126373.0 +235.14362 414935.0 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 234.04965 +NUM PEAKS: 23 +91.05425 49130.0 +93.52686 61653.0 +94.53469 76638.0 +104.01679 126871.0 +116.01675 112547.0 +117.02459 99108.0 +162.04623 54491.0 +163.05408 136418.0 +164.06198 56321.0 +187.05406 273349.0 +188.06189 200750.0 +189.06969 453336.0 +190.07306 77884.0 +200.06189 135620.0 +201.06973 74692.0 +202.07758 425058.0 +203.08086 72058.0 +226.07762 63460.0 +232.03409 769638.0 +233.04245 382457.0 +234.04965 4404102.0 +235.05304 725574.0 +236.04547 251450.0 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 216.09326 +NUM PEAKS: 21 +93.52689 122035.0 +94.53471 241743.0 +95.03638 42130.0 +105.52688 47526.0 +106.53471 171653.0 +107.03639 60004.0 +107.5425 180288.0 +108.03385 97471.0 +163.05414 68194.0 +187.05412 167183.0 +188.06201 86262.0 +189.06975 239421.0 +190.07321 37778.0 +211.05426 117044.0 +212.06215 60813.0 +213.0699 808499.0 +214.07317 202222.0 +215.0855 3634570.0 +216.09326 2535030.0 +217.09671 444170.0 +218.09999 37976.0 + +NAME: Benzo[ghi]fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407.2 +PRECURSORMZ: 226.07765 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H10 +INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 226.07765 +NUM PEAKS: 18 +99.02298 74026.0 +100.03078 76805.0 +111.02295 69221.0 +112.03079 455744.0 +112.53246 95630.0 +113.0386 418250.0 +113.54031 80939.0 +120.02825 78267.0 +198.0463 104790.0 +200.06209 61742.0 +222.04649 263025.0 +223.05458 234728.0 +224.06213 1414000.0 +225.06988 649979.0 +226.07765 5398062.0 +227.08095 1080509.0 +228.08421 96418.0 +243.08046 146566.0 + +NAME: Triphenylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2463.8 +PRECURSORMZ: 228.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12 +INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 228.09323 +NUM PEAKS: 21 +87.023 21883.0 +88.03081 43908.0 +99.02294 15810.0 +100.03076 39425.0 +112.03074 54678.0 +112.53249 16725.0 +113.03855 85780.0 +114.54812 18547.0 +150.04651 16066.0 +187.05397 17106.0 +199.054 17572.0 +200.06192 62309.0 +201.06988 27046.0 +202.07762 30228.0 +224.06203 99131.0 +225.06992 37748.0 +226.07767 470951.0 +227.0809 136683.0 +228.09323 1468276.0 +229.0966 330870.0 +230.09992 31249.0 + +NAME: Benzanthracene/Benzophenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2470 +PRECURSORMZ: 228.09334 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12 +INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 228.09334 +NUM PEAKS: 25 +87.023 29895.0 +88.03081 29575.0 +100.03081 62182.0 +101.03866 62926.0 +112.03082 136963.0 +112.53252 31293.0 +113.03862 258577.0 +113.54034 76555.0 +114.04646 77393.0 +126.53779 29136.0 +187.05421 34215.0 +198.04637 30913.0 +200.06204 111911.0 +201.06996 44166.0 +202.07771 85990.0 +222.04651 26859.0 +223.0547 30182.0 +224.06221 233297.0 +225.04309 131688.0 +226.0778 1030767.0 +227.08568 527629.0 +228.09334 2527935.0 +229.09665 496974.0 +230.09999 43345.0 +243.08054 27970.0 + +NAME: Benzofluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2770 +PRECURSORMZ: 252.09328 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: 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45385564.0 +411.16754 11644697.0 +412.17053 1734557.0 + +NAME: Tris(2-butoxyethyl) phosphate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407 +PRECURSORMZ: 356.19128 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H39O7P +INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +PRECURSOR_MZ: 356.19128 +NUM PEAKS: 39 +80.97365 319202.0 +81.98147 378463.0 +83.08555 826401.0 +85.06482 7286647.0 +86.06816 398544.0 +98.9842 5948651.0 +100.08831 189091.0 +101.09615 1468209.0 +107.9971 243091.0 +111.99204 182463.0 +112.99983 1317284.0 +122.98419 286767.0 +124.99984 10607942.0 +126.00324 295113.0 +127.01546 2276123.0 +139.01549 819112.0 +140.99474 476887.0 +143.01039 873638.0 +153.03105 2956548.0 +154.03886 675470.0 +155.0103 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0.0 0.0 0.000805757125290338 0.0 0.0 0.0014616638335050666 0.02549870952040803 0.189695375366971 0.0 0.0 0.0 0.0 0.0 0.0 0.2957673370199088 0.0 0.0006213980052385483 0.0 0.0 0.0 0.0 0.0 0.0020343725806423415 0.005931899042912217 0.0 0.0 0.0 0.0 0.0 0.017309424677496316 0.0 0.0 0.001355558864712045 0.0 0.01944471897029605 0.0 0.0 0.0 0.0 0.00040279355668247895 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0024524024511025067 0.0 0.008885798992055244 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0018293574257111673 0.007429386224620146 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0643879627215991 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016815259060311756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04327042935639109 0.0 0.0 0.0 0.0 0.012341356867974117 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0018863989576458492 0.02632838672587722 0.0 0.0 0.0 3.9622905939946976e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0004620548953535482 0.0 0.008822118683394027 0.0 0.0 0.0 0.00723267196455484 0.0 0.0 0.412163952235192 0.01786289838377969 0.0 0.0 0.0 0.0 0.0 0.0 8.492104956855528e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0033704736349627683 0.0 0.018383902930884745 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05556479630972045 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016214303537538256 0.0012816034073793205 0.0 0.0 0.0 0.0013059505538675449 0.008894567688397609 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tri-o-cresyl phosphate 0.0 0.0 0.0 0.0 0.012109305950233379 0.0 0.0021310706562003836 5.1172643247905195e-05 0.0 0.00010010429039833895 0.0 0.0 0.0016506529093779734 0.004826263378977631 0.0 0.012299348649154912 0.006020741952380407 0.0 0.0 0.0003686367370167852 0.00017611026226217727 0.0 0.0016454329850900064 0.0001768510943416989 0.0 0.0 0.0014449192059979438 0.0 0.00038889818674612365 0.0021867262693352077 0.0 0.0 0.041457380551750155 0.10328400812572494 0.0 0.0 0.0 0.0 0.00038095142261344026 0.2746775393355937 0.0 0.0 0.0023221587674521005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010440701032659448 0.0 0.0 0.0 0.0 0.0 0.01025325459681435 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0035390221425354177 0.0 0.029611787258124075 0.0 0.0 0.0 0.009633252111216907 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.021487195003457225 0.0 0.06463572447521572 0.00665276304543606 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0020491485324236106 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.017677409737168515 0.0 0.003865660949438027 0.0 0.003045986163814095 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00045303278450196054 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04780253940324748 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003934198920877562 0.0 0.0 0.0 0.11912646015664646 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.011832338481267099 0.0 0.0 0.0 +Tri-m-cresyl phosphate 0.0 0.0 0.0 0.0 0.006968229350017091 0.0 0.0 0.0 0.0 0.00040462805283600584 0.0 0.0 0.0 0.0 0.0 0.009621566975718782 0.009676396165918989 0.0 0.0 0.0022622873837911386 0.002885208413610164 0.0 0.0 0.012291144145421724 0.0 0.0 0.0037110279529649075 0.0 0.0 0.0 0.0 0.0 0.006895612474725483 0.04482240696072667 0.0 0.0 0.0007509059783335077 0.0 0.0 0.033757457768659495 0.0 0.0 0.0007914260848044336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006008040400459877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009530997136010756 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014280834073599593 0.0 0.008917024249871274 0.0 0.0 0.0 0.015482338311718547 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0460853773216253 0.007133412750204685 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03446113009328269 0.0 0.013223700081304366 0.0 0.0009658048713602288 0.0 0.005149647208945886 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028556329585708536 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.052486092276413585 0.008110795544094548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006340580932554175 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tri-p-cresyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004666033278166468 0.0 0.0 0.0 0.0 0.0 0.005946350273578861 0.009158148788052965 0.0 0.0 0.0035921287435580354 0.0024485480682832866 0.0 0.0 0.010820853961324603 0.0 0.0 0.004262885752766212 0.0 0.0 0.0 0.0 0.0 0.003278845687733353 0.041905824070615987 0.0 0.0 0.0006062645137683137 0.0 0.0004671348120928879 0.04341237082983265 0.0 0.0 0.0006599618921846929 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015361379486759817 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001407046521050683 0.0 0.025724712811156698 0.0 0.0 0.0 0.01465313691321206 0.0 0.007336198793535808 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04038983673431216 0.008198166208309758 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.033161098484487624 0.0 0.0038173598851102245 0.0 0.001009299759338264 0.0 0.004157708756213022 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03075961009778056 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10850160289647716 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Isodecyl diphenyl phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03649231850926125 0.0 0.0 0.013446125691128314 0.06520110320166875 0.0 0.0 0.0 0.0 0.0 0.005510951769351632 0.0007683442653971714 0.0 0.4122773057565717 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011787848290443958 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008677281100954339 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11252976076423966 0.0 0.008435195208456684 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001350734085134488 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(isopropylphenyl)phosphate 0.01733682431935821 0.0 0.0 0.0 0.011900822904909946 0.0 0.00028769823505261064 0.0012446828957711606 0.0002355094234317107 0.00012721242057550685 0.0 0.0 0.006491796404861695 0.0035308013777180266 0.0 0.04261827516997292 0.03524494245198734 0.0 0.006704213537407247 0.2520159660977677 0.0 0.0 0.00039484757646297207 0.0005634033980502557 0.0 0.18207675907106227 0.001371115647612071 0.0 0.0003726990687634849 0.0013078728291398348 0.0 0.0 0.0163064450927038 0.010161799166679376 0.0 0.0 0.005059150968136369 0.0 0.0 0.007439041165574108 0.0 0.0 0.020547470326919236 0.012366572371392014 0.0 0.0 0.0 0.0 0.0 0.11995167595915297 0.0 0.010260945962009969 0.0 0.01786181589100143 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0006083172121124587 0.0 0.0 0.0 0.0027751238527600067 0.0 0.02233792341331633 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02013030071701744 0.0 0.0008059896499933245 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014005356003130227 0.0 0.0 0.0 0.0 0.0012696928350013118 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034644983390978083 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004252822919717031 0.49189510336864195 0.0 0.0 0.0 0.0 0.0 0.0 0.020202034111700594 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04494709545887259 0.023628291098764544 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(3,5-xylenyl)phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007044478140254384 0.0 0.0 0.0002832205132578819 0.017255180717532327 0.0 0.01039368614530655 0.0 0.0 0.0 0.0 0.0 0.0 0.0011201473649682008 0.0 0.0 0.028219850554559053 0.002035141349922368 0.0 0.0 0.0 0.0 0.0 0.013537886376592584 0.0010346070906223793 0.0 0.0 0.03310390049720925 0.0 0.0 0.01139814534425507 0.0 0.0 0.004077602542442653 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0025071951101365364 0.0 0.0 0.0 0.0 0.0 0.0 0.06013266056367986 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007368697241257192 0.0 0.10598560335138614 0.0 0.0 0.0 0.0 0.01790528964845304 0.0 0.0 0.004816230209514116 0.0 0.0 0.0 0.0 0.0 0.0 0.03290117830888909 0.0 0.02654340351662002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009976579317185102 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05756111981021594 0.028001472658755584 0.0 0.0 0.0 0.0 0.0 0.0 0.01972096025128215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(2-butoxyethyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02607566935397843 0.0 0.007309237762564281 0.0 0.0 0.0450480867338696 0.0 0.0 0.0 0.0 0.0004579735419869076 0.0 0.001622574630001803 0.002778765236081446 0.0 0.0 0.0031963526550442237 0.0 0.009904159438859916 0.0 0.0 0.0 0.01681602969406159 0.0038028673441786124 0.08190774313427894 0.0 0.0 0.0 0.0 0.012323872024601869 0.0 0.0 0.0 0.0 0.004055388718998769 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0011087316224719114 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034132145926588776 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018223169253269483 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0307993304460042 0.0 0.0013850990298693293 0.08633455125827726 0.0 0.0 0.0 0.01151489611038757 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021876709977648313 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003840416793510265 0.06874140394468171 0.5586258801148255 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008342150525801997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(2-chloroethyl) phosphate 0.03505847365096222 0.0 0.0 0.0 0.0 0.0 0.004986670728283548 0.0 0.0 0.0 0.008711940675310063 0.0 0.07289725313517811 0.0 0.0 0.11496649652551237 0.018756730039866838 0.0 0.0 0.0 0.0 0.0 0.007314319831028013 0.0 0.0 0.12463212830535526 0.0 0.0 0.0033090022848059762 0.03677131311651516 0.0 0.0 0.0 0.0 0.0 0.0 0.0003551011664716488 0.0 0.0 0.0 0.0 0.0 4.7548703202415994e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004145548481597353 0.0 0.0 0.0 0.0 0.0 0.0 0.000797447688804734 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02767699662380916 0.0 0.0 0.0 0.0 0.0 0.0 0.0005246957453609188 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18663818217616354 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(1-chloro-2-propyl) phosphate 0.013867098455157306 8.497606104771808e-05 0.0 0.0 0.0 0.0 0.0 0.003735937356974809 0.0 0.0 0.025251815316448278 0.0 0.06795961720357079 0.0 2.2699721529647516e-05 0.0024758312956042533 0.0 0.0 0.0 0.006652594094146234 0.0 0.0 0.0 0.0 0.0 0.0 0.0007503996465135645 0.0 0.00959124007977155 0.030473125297967297 0.0 0.0 0.001517729865517464 0.016260601651873426 0.0 0.0 0.0 0.006734634300249442 0.0 0.0 0.0 0.0 0.18286563173415651 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007844271731527915 0.0 0.0 0.011092233433176694 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.047558386112022656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12344754627650137 0.0 0.0 0.0 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/similarity/scores_test4_out.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test4_out.tsv Fri Jan 28 16:22:06 2022 +0000 @@ -0,0 +1,387 @@ + Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 1.0 0.9166412882770913 0.9597373232066215 0.9131625203006809 0.9188888060177415 0.9135105403701996 0.559511292783136 0.9265113221085375 0.9242944628157075 0.9498757636655144 0.3511680562563606 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test-data/test2_threshold_formatting.tsv --- a/test-data/test2_threshold_formatting.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,19 +0,0 @@ -query reference matches score -C007 Benzo[b]naphtho[2,1-d]thiophene 3 0.4302304171927885 -C023 Butylated hydroxytoluene 3 0.4899347755610658 -C016 Drometrizole 3 0.5535081364244014 -C040 Deltamethrin 4 0.5995685829585914 -C040 cis-Cypermethrin_isomer1 3 0.7514936043388737 -C040 cis-Cypermethrin_isomer2 3 0.6205879323732599 -C043 Carbofuran phenol 3 0.5173781620618291 -C023 Alachlor 4 0.4289634841639738 -C012 Chlorpyrifos 3 0.43976068904478827 -C016 Atrazine 5 0.4399647084473271 -C029 Metolachlor 3 0.8624580271763471 -C073 Praziquantel 3 0.6840766738581763 -C034 Carbaryl 3 0.4781026376526427 -C043 Carbofuran 3 0.5212598550187718 -C013 Indoxacarb 5 0.4827488304818007 -C073 Oxadixyl 4 0.7910256109540179 -C073 Amitraz 4 0.5270236660009217 -C008 Spirotetramat 5 0.40641914075077024 diff -r f06923bdd2f2 -r c3dd958cc4a5 test-data/test2_topk_formatting.tsv --- a/test-data/test2_topk_formatting.tsv Mon Jan 10 12:21:43 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,523 +0,0 @@ -query reference matches score -C001 Chlorpyrifos 7 0.2439698460078672 -C001 trans-Chlordane 10 0.1709889053423956 -C001 cis-Chlordane 10 0.16934374734008048 -C002 Carfentrazone-ethyl 1 0.023438813553203555 -C002 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2 0.012935401162453864 -C002 Pyridaben 4 0.011168624908917228 -C003 Perylene_2H12 2 0.0005256270959446041 -C003 Metalaxyl 1 1.7567415612900304e-06 -C003 Perylene 0 0.0 -C004 17-alpha-Ethynylestradiol 2 0.002716713573623163 -C004 Coronene 1 0.0009680981940665212 -C004 Progesterone 2 0.0007924296222333303 -C005 Tetraconazole 3 0.12154746411094572 -C005 Sulfentrazone 1 0.05393598836706972 -C005 Indoxacarb 1 0.0441412960627566 -C006 Tris(4-tert-butylphenyl) phosphate 2 0.12426514943875827 -C006 Perylene_2H12 0 0.0 -C006 Perylene 0 0.0 -C007 Benzo[b]naphtho[2,1-d]thiophene 3 0.4302304171927885 -C007 2-Chlorobiphenyl 2 0.30327152545734354 -C007 Retene 3 0.16318259462298138 -C008 Spirotetramat 5 0.40641914075077024 -C008 Ethofumesate 4 0.17576877383827938 -C008 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 3 0.1419543758042326 -C009 Picoxystrobin 1 0.0006870380110630028 -C009 Tris(isopropylphenyl)phosphate 1 0.00023550942343171069 -C009 Tebufenpyrad 1 0.00017257075992195458 -C010 cis-Permethrin 1 0.008724226797557697 -C010 trans-Permethrin 1 0.008418860878033153 -C010 cis-Phenothrin 1 0.005882714253167312 -C011 Fuberidazole 1 0.2308319926807784 -C011 Prometryn 2 0.1773186209832549 -C011 Benzoximate 1 0.07676637011355666 -C012 Chlorpyrifos 3 0.43976068904478827 -C012 Terbufos 1 0.4006683041096004 -C012 2,6-Dichloro-4-nitroaniline 1 0.20998341159494333 -C013 Indoxacarb 5 0.4827488304818007 -C013 Temephos 2 0.32810153796559577 -C013 Nuarimol 2 0.2936210041931014 -C014 Chlorferone 1 0.5119124308782732 -C014 Piperonyl butoxide 1 0.4857177881241794 -C014 2,6-Dichloro-4-nitroaniline 2 0.33898957004708385 -C015 Metazachlor 1 0.0011434403294572687 -C015 alpha-Amylcinnamyl alcohol 1 0.0005805859933790689 -C015 Pendimethalin 1 0.0005015386924657569 -C016 Drometrizole 3 0.5535081364244014 -C016 Acenaphthylene 2 0.540073031173669 -C016 Atrazine 5 0.4399647084473271 -C017 4-tert-Octylphenol 1 0.9088788152148044 -C017 Propargite_isomer2 1 0.8953233485170952 -C017 Propargite_isomer1 1 0.8942159049307404 -C018 Tris(4-tert-butylphenyl) phosphate 1 0.189695375366971 -C018 Perylene_2H12 0 0.0 -C018 Perylene 0 0.0 -C019 Triclosan 1 0.13434903881343435 -C019 Terbufos 1 0.08080384965580391 -C019 Epoxiconazole 2 0.07313225916488224 -C020 Tris(isopropylphenyl)phosphate 2 0.2520159660977677 -C020 Amitraz 2 0.1245102870796828 -C020 Metribuzin 1 0.05224979683560159 -C021 Tebuthiuron 2 0.9340205348244696 -C021 1,5-Dimethylnaphthalene 1 0.6803608761410861 -C021 2,6-Dimethylnaphthalene 1 0.6264160291669295 -C022 2-Bromoallyl(2,4,6-tribromophenyl) ether 1 0.11311229152083695 -C022 2,3,4,5,6-Pentabromobenzyl alcohol 2 0.07003350703850979 -C022 Allyl 2,4,6-tribromophenyl ether 1 0.06571493640420596 -C023 Phenanthrene_2H10 1 0.7408591267092633 -C023 2-Chlorobiphenyl 1 0.6159214014775711 -C023 Butylated hydroxytoluene 3 0.4899347755610658 -C024 Mepronil 2 0.18000248105004787 -C024 Spirotetramat 8 0.17523909122675907 -C024 Estrone 7 0.17146514923780354 -C025 Tris(4-tert-butylphenyl) phosphate 2 0.2957673370199089 -C025 Perylene_2H12 0 0.0 -C025 Perylene 0 0.0 -C026 Isodecyl diphenyl phosphate 2 0.4122773057565717 -C026 Dicofol 1 0.32235849897575225 -C026 Tris(isopropylphenyl)phosphate 2 0.18207675907106227 -C027 Fenobucarb 1 0.058048257187677615 -C027 Isoprocarb 1 0.056638368345330564 -C027 Dioxacarb 1 0.041723437047250914 -C028 Phosmet 1 0.7848313885767587 -C028 Alachlor 1 0.5400260886224933 -C028 Butafenacil 2 0.5287006460619553 -C029 Metolachlor 3 0.8624580271763471 -C029 Safrole 2 0.591167446764124 -C029 Amitraz 2 0.4100617029164697 -C030 Ethofumesate 2 0.1283368182166788 -C030 Iprovalicarb isomer 1 1 0.1278518291141877 -C030 Acephate 4 0.12723099231343524 -C031 Progesterone 1 1.6426994248357488e-05 -C031 17-beta-Estradiol 1 8.491318225734283e-06 -C031 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1 5.164951992800528e-06 -C032 Perylene_2H12 0 0.0 -C032 Perylene 0 0.0 -C032 Phenanthrene_2H10 0 0.0 -C033 Oxadixyl 3 0.20330295530386605 -C033 Aminocarb 2 0.19494213484153544 -C033 Propham 4 0.16613167591921482 -C034 Pirimicarb 2 0.6282572820905313 -C034 Carbaryl 3 0.4781026376526427 -C034 Bifenthrin 3 0.3937324127463854 -C035 Isocarbophos 1 0.253114274939826 -C035 Tris(2-butoxyethyl) phosphate 1 0.08190774313427894 -C035 Fenhexamid 1 0.05085970884113621 -C036 2,3,4,5,6-Pentabromobenzyl alcohol 4 0.18423443680035376 -C036 2,3,4,5,6-Pentabromotoluene 1 0.1350710579626696 -C036 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2 0.0796114917141898 -C037 1-Methylphenanthrene 1 0.5459366395303993 -C037 Rotenone 1 0.4570036381038024 -C037 Tris(1,3-dichloro-2-propyl)phosphate 2 0.412163952235192 -C038 Boscalid 2 0.14075752965499524 -C038 Triclosan 1 0.08733871677757317 -C038 Indoxacarb 3 0.08698367543114087 -C039 4-Methoxybenzyl alcohol 1 0.03981836906328797 -C039 Progesterone 2 0.03613897694723208 -C039 Praziquantel 2 0.0352727221936598 -C040 cis-Cypermethrin_isomer1 3 0.7514936043388737 -C040 lambda-Cyhalothrin 1 0.7233092401070119 -C040 Fenpropathrin 1 0.7211467981004154 -C041 Perylene_2H12 0 0.0 -C041 Perylene 0 0.0 -C041 Phenanthrene_2H10 0 0.0 -C042 Perylene_2H12 0 0.0 -C042 Perylene 0 0.0 -C042 Phenanthrene_2H10 0 0.0 -C043 Carbofuran 3 0.5212598550187718 -C043 Carbofuran phenol 3 0.5173781620618291 -C043 Eugenol 3 0.2822612161029908 -C044 Tris(isopropylphenyl)phosphate 3 0.012366572371392014 -C044 Perylene_2H12 0 0.0 -C044 Perylene 0 0.0 -C045 Retene 2 0.37472668579836427 -C045 Etoxazole 2 0.2992332390137346 -C045 Picoxystrobin 1 0.12900223412955678 -C046 Perylene_2H12 0 0.0 -C046 Perylene 0 0.0 -C046 Phenanthrene_2H10 0 0.0 -C047 Perylene_2H12 0 0.0 -C047 Perylene 0 0.0 -C047 Phenanthrene_2H10 0 0.0 -C048 Perylene_2H12 0 0.0 -C048 Perylene 0 0.0 -C048 Phenanthrene_2H10 0 0.0 -C049 Perylene_2H12 0 0.0 -C049 Perylene 0 0.0 -C049 Phenanthrene_2H10 0 0.0 -C050 Picoxystrobin 2 0.3476899781242624 -C050 Tris(isopropylphenyl)phosphate 3 0.11995167595915295 -C050 Tebufenpyrad 2 0.08745999178934981 -C051 Perylene_2H12 0 0.0 -C051 Perylene 0 0.0 -C051 Phenanthrene_2H10 0 0.0 -C052 2,4',5-Trichlorobiphenyl 1 0.08935905370069537 -C052 2,4,4'-Trichlorobiphenyl 1 0.08866441298661976 -C052 2,4,6-Trichlorobiphenyl 1 0.08544380268109059 -C053 Perylene_2H12 0 0.0 -C053 Perylene 0 0.0 -C053 Phenanthrene_2H10 0 0.0 -C054 Transfluthrin 2 0.13361631824397593 -C054 Furathiocarb 1 0.08671877819276054 -C054 Cashmeran 1 0.06426615333868092 -C055 Bendiocarb 1 0.6309098067559973 -C055 Flufenacet 1 0.3672428373906641 -C055 Benalaxyl 1 0.30099176302428066 -C056 Bumetrizole 3 0.2310571211221721 -C056 Nuarimol 3 0.0668892328802477 -C056 4,4'-Dichlorodiphenyltrichloroethane 2 0.05363591603172288 -C057 Epoxiconazole 1 0.2557235415238599 -C057 4-Methoxybenzyl alcohol 1 0.22400850075479772 -C057 Terbutylazine 1 0.15145436344404262 -C058 Pyriproxyfen 1 0.9646591095006894 -C058 Methabenzthiazuron 1 0.753392328415398 -C058 Isocarbophos 1 0.7498262995321581 -C059 trans-Cypermethrin_isomer2 3 0.23465718947694245 -C059 Endrin ketone 2 0.17942583152569735 -C059 Metazachlor 2 0.1785461486989555 -C060 Perylene_2H12 0 0.0 -C060 Perylene 0 0.0 -C060 Phenanthrene_2H10 0 0.0 -C061 Perylene_2H12 2 0.1457986453664692 -C061 Metalaxyl 1 0.0006991971592894273 -C061 Perylene 0 0.0 -C062 17-beta-Estradiol 1 0.15783621850779087 -C062 Spiromesifen 2 0.13030188230328554 -C062 Progesterone 2 0.06835446607134321 -C063 Perylene_2H12 0 0.0 -C063 Perylene 0 0.0 -C063 Phenanthrene_2H10 0 0.0 -C064 Carfentrazone-ethyl 1 0.018943190348287533 -C064 Etoxazole 1 0.01578012304582602 -C064 Fenarimol 1 0.0036543976867372935 -C065 7,12-Dimethylbenz[a]anthracene 1 0.17462314825429734 -C065 Methoprotryne 1 0.1541290796409836 -C065 Metolachlor 1 0.12033850422276846 -C066 Perylene_2H12 0 0.0 -C066 Perylene 0 0.0 -C066 Phenanthrene_2H10 0 0.0 -C067 Hexabromobenzene 2 0.010672289636345755 -C067 Perylene_2H12 0 0.0 -C067 Perylene 0 0.0 -C068 Praziquantel 2 0.07958135980319712 -C068 Etoxazole 2 0.02619650835001873 -C068 Azoxystrobin 1 0.004663281915415839 -C069 Butafenacil 1 0.18850830869714846 -C069 Triphenyl phosphate 2 0.055216197560571764 -C069 Azoxystrobin 3 0.03934912357968432 -C070 Perylene_2H12 0 0.0 -C070 Perylene 0 0.0 -C070 Phenanthrene_2H10 0 0.0 -C071 Etoxazole 3 0.05922738876187074 -C071 Furathiocarb 1 0.05008802283663697 -C071 Spirotetramat 3 0.04292074803284585 -C072 Etoxazole 2 0.06835099807872327 -C072 Bifenazate 1 0.045443092067712736 -C072 Spirotetramat 1 0.0385534674496247 -C073 Pyraclostrobin 2 0.9535041271837356 -C073 Oxadixyl 4 0.7910256109540179 -C073 Praziquantel 3 0.6840766738581763 -C074 Fipronil 3 0.3044635926132772 -C074 Ethiprole 3 0.2922055976674368 -C074 Cyazofamid 1 0.06428948725728051 -C075 Terbufos 1 0.5400938382277265 -C075 Ethiofencarb 1 0.2523948105669581 -C075 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 1 0.12971824728657946 -C076 Flutolanil 1 0.8485967987285207 -C076 Bromuconazole_isomer2 2 0.7127828451721377 -C076 Bromuconazole_isomer1 2 0.6877025703463038 -C077 Perylene_2H12 0 0.0 -C077 Perylene 0 0.0 -C077 Phenanthrene_2H10 0 0.0 -C078 Bupirimate 1 0.13974657683168296 -C078 Etoxazole 2 0.0169753161495105 -C078 Progesterone 1 0.0038398141926578064 -C079 Spirotetramat 2 0.1882344422583304 -C079 Progesterone 2 0.16023981186600048 -C079 Etoxazole 2 0.057812695018331514 -C080 Diethofencarb 2 0.511845636769791 -C080 Prometon 2 0.300031218332216 -C080 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2 0.12064211458558788 -C081 Estrone 1 0.11703644068228687 -C081 Spirotetramat 3 0.07313605416641866 -C081 Benzofluoranthene 1 0.05389100883827439 -C082 Perylene_2H12 0 0.0 -C082 Perylene 0 0.0 -C082 Phenanthrene_2H10 0 0.0 -C083 Ethofumesate 1 0.043480931832514336 -C083 Benalaxyl 1 0.008158199350569542 -C083 Tris(3,5-xylenyl)phosphate 1 0.004816230209514116 -C084 Perylene_2H12 0 0.0 -C084 Perylene 0 0.0 -C084 Phenanthrene_2H10 0 0.0 -C085 Perylene_2H12 0 0.0 -C085 Perylene 0 0.0 -C085 Phenanthrene_2H10 0 0.0 -C086 Spirotetramat 1 0.08487887164972997 -C086 Phantolide 1 0.07672750046561576 -C086 Celestolide 1 0.0670424465060362 -C087 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 1 0.0023188635945688304 -C087 Perylene_2H12 0 0.0 -C087 Perylene 0 0.0 -C088 Sulfentrazone 1 0.34010281957807026 -C088 Ethiprole 2 0.07806706863464179 -C088 Fipronil 1 0.05064949095675088 -C089 Estrone 2 0.11242430338327276 -C089 17-beta-Estradiol 2 0.11103518523395653 -C089 17-alpha-Ethynylestradiol 2 0.07960933211421765 -C090 Safrole 1 0.30173468935347697 -C090 Buprofezin 1 0.26111202665989397 -C090 1,4-Naphthoquinone 1 0.2374499719747145 -C091 Acephate 1 0.3895204858101274 -C091 4-Methoxybenzyl alcohol 2 0.3316368489450632 -C091 Limonene 1 0.31504473007440903 -C092 Triticonazole 3 0.16885819011116895 -C092 cis-Cypermethrin_isomer1 2 0.09179449317000099 -C092 cis-Cypermethrin_isomer2 2 0.08307720063117018 -C093 Acenaphthene 1 0.3550344475361788 -C093 Spirotetramat 2 0.35440311073510106 -C093 Methiocarb 1 0.22669489487832103 -C094 Azoxystrobin 2 0.0867021742419802 -C094 Boscalid 2 0.04111792442550393 -C094 Carfentrazone-ethyl 2 0.03748072093357795 -C095 Triclosan 1 0.4569843475650367 -C095 2,2',4,4',5,5'-Hexachlorobiphenyl 1 0.30890539007051365 -C095 2,2',3,4,4',5'-Hexachlorobiphenyl 1 0.3001391366557777 -C096 Chlorpyrifos oxon 2 0.4951348549387391 -C096 Endosulfan 2 0.10681348861365984 -C096 Chlorpyrifos 1 0.08773935144928954 -C097 Triadimenol_isomer1 1 0.6530903778998592 -C097 Triadimenol_isomer2 1 0.6220057644083183 -C097 Boscalid 1 0.24681643339242704 -C098 Tebufenpyrad 2 0.151238320380335 -C098 Chlorpyrifos 1 0.10699966329717307 -C098 Spirodiclofen 1 0.06417906482782681 -C099 Testosterone 1 0.11646566920503162 -C099 Butylated hydroxytoluene 1 0.04673587562152655 -C099 17-alpha-Ethynylestradiol 1 0.037457533457306916 -C100 Perylene_2H12 0 0.0 -C100 Perylene 0 0.0 -C100 Phenanthrene_2H10 0 0.0 -C101 Perylene_2H12 0 0.0 -C101 Perylene 0 0.0 -C101 Phenanthrene_2H10 0 0.0 -C102 Triticonazole 2 0.5336996347532538 -C102 Carboxin 3 0.3659524855319685 -C102 Paclobutrazol 1 0.2268834812634395 -C103 Perylene_2H12 1 0.06707997408159612 -C103 17-alpha-Ethynylestradiol 1 0.018682328889378926 -C103 Progesterone 1 0.01295087988307018 -C104 Estrone 1 0.004077028550281328 -C104 Testosterone 1 0.0031342530947578136 -C104 Spiromesifen 1 0.002757914839881182 -C105 Pyridaben 1 0.006150557887796118 -C105 Perylene_2H12 0 0.0 -C105 Perylene 0 0.0 -C106 Testosterone 1 0.15489171142643712 -C106 Etoxazole 1 0.016352928684328513 -C106 Spirotetramat 1 0.0062904645069006395 -C107 Perylene_2H12 0 0.0 -C107 Perylene 0 0.0 -C107 Phenanthrene_2H10 0 0.0 -C108 Spiromesifen 1 0.020951237553340774 -C108 17-beta-Estradiol 1 0.013392022272573741 -C108 Testosterone 1 0.013048242174815913 -C109 Bumetrizole 1 0.0017496917647964528 -C109 cis-Cypermethrin_isomer2 1 0.0013562725531987426 -C109 Perylene_2H12 0 0.0 -C110 Tris(isopropylphenyl)phosphate 1 0.014005356003130229 -C110 Perylene_2H12 0 0.0 -C110 Perylene 0 0.0 -C111 Perylene_2H12 0 0.0 -C111 Perylene 0 0.0 -C111 Phenanthrene_2H10 0 0.0 -C112 Acephate 1 0.003432198616120097 -C112 2,3,4,5,6-Pentabromobenzyl alcohol 1 0.0010556194775620822 -C112 Perylene_2H12 0 0.0 -C113 Spirotetramat 1 0.09923582187652268 -C113 Fenamidone 1 0.04349532389192298 -C113 Tri-m-cresyl phosphate 1 0.03446113009328269 -C114 2,2',3,5,5',6-Hexachlorobiphenyl 1 0.007142459164134815 -C114 cis-Heptachlor epoxide 1 0.006496649197557233 -C114 2,2',3,4,5,5'-Hexachlorobiphenyl 1 0.0064322479247378925 -C115 7,12-Dimethylbenz[a]anthracene 1 0.33353495402905736 -C115 Enzacamene 1 0.16429960277928815 -C115 Spirodiclofen 1 0.09200841804501496 -C116 Phantolide 1 0.6765447886087635 -C116 Celestolide 1 0.5855305782559419 -C116 Progesterone 2 0.27148697274385963 -C117 Tefluthrin 1 0.2383451182372184 -C117 Fenhexamid 1 0.13194163406015644 -C117 Butylated hydroxytoluene 1 0.07956712732379319 -C118 Perylene_2H12 0 0.0 -C118 Perylene 0 0.0 -C118 Phenanthrene_2H10 0 0.0 -C119 Difenoconazole_isomer2 1 0.43317358996336186 -C119 Difenoconazole_isomer1 1 0.3935774707401791 -C119 Hydroxychrysene 1 0.20696032716784896 -C120 1,4-Naphthoquinone 1 0.31792806800860685 -C120 Praziquantel 1 0.3024801127581045 -C120 alpha-Amylcinnamyl alcohol 1 0.2293394517123256 -C121 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2 0.16503091278673038 -C121 Octachlorodibenzo-p-dioxin 1 0.018991433893482 -C121 Perylene_2H12 0 0.0 -C122 Testosterone 2 0.13014922112429486 -C122 Tris(4-tert-butylphenyl) phosphate 1 0.06438796272159912 -C122 Metconazole 1 0.04286615974011067 -C123 Indoxacarb 1 0.5045532698301611 -C123 Myclobutanil 2 0.3553554295702141 -C123 2,2',5-Trichlorobiphenyl 1 0.17187616901661615 -C124 Pyridaben 1 0.7076048326997509 -C124 Phantolide 1 0.6025849351431068 -C124 Celestolide 1 0.521520395195447 -C125 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2 0.24826009298596555 -C125 Endosulfan 1 0.2465672514103301 -C125 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 1 0.23748098935395204 -C126 Boscalid 2 0.7849854997021458 -C126 Hydroxyfluoren-9-one 2 0.16146903540814592 -C126 Epoxiconazole 2 0.11431527796038154 -C127 Chlorpyrifos oxon 1 0.06370988970438786 -C127 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1 0.048343740279893965 -C127 Chlorpyrifos 2 0.0473928411630094 -C128 Spirotetramat 2 0.4099600979476956 -C128 Etoxazole 2 0.03295371156467606 -C128 Progesterone 1 0.005491138035803362 -C129 Perylene_2H12 0 0.0 -C129 Perylene 0 0.0 -C129 Phenanthrene_2H10 0 0.0 -C130 Diclobutrazol 1 0.12259983041141136 -C130 Diniconazole 1 0.08810828784278397 -C130 Chlorpyrifos oxon 1 0.07067495979790965 -C131 Boscalid 2 0.4723517552315655 -C131 Eucalyptol 1 0.19453052989021216 -C131 beta-Hexachlorocyclohexane 1 0.12103059672461725 -C132 Prometryn 1 0.4995639250817017 -C132 7,12-Dimethylbenz[a]anthracene 1 0.465485129235019 -C132 Terbutryn 1 0.12610906960127524 -C133 Dimethachlor 2 0.9046302361414544 -C133 Iprovalicarb isomer 2 2 0.6209087338629522 -C133 Iprovalicarb isomer 1 2 0.61567879697979 -C134 Coumarin 1 0.7242097228435042 -C134 Tris(isopropylphenyl)phosphate 1 0.491895103368642 -C134 Spiroxamine_isomer1 1 0.31211135864989265 -C135 Coumarin 1 0.17743527097036982 -C135 Monolinuron 1 0.14421645838849775 -C135 Metobromuron 1 0.10115722181602198 -C136 Pyracarbolid 1 0.8115583661696311 -C136 Metconazole 1 0.6457097667608181 -C136 trans-Fenvalerate 1 0.6398503673797634 -C137 Perylene_2H12 0 0.0 -C137 Perylene 0 0.0 -C137 Phenanthrene_2H10 0 0.0 -C138 Perylene_2H12 0 0.0 -C138 Perylene 0 0.0 -C138 Phenanthrene_2H10 0 0.0 -C139 Perylene_2H12 0 0.0 -C139 Perylene 0 0.0 -C139 Phenanthrene_2H10 0 0.0 -C140 Rotenone 1 0.0015990284859575886 -C140 Perylene_2H12 0 0.0 -C140 Perylene 0 0.0 -C141 Tebufenpyrad 2 0.2938100129854653 -C141 Tris(isopropylphenyl)phosphate 2 0.020202034111700597 -C141 Ipconazole 1 0.017041584156450424 -C142 Perylene_2H12 0 0.0 -C142 Perylene 0 0.0 -C142 Phenanthrene_2H10 0 0.0 -C143 Dimethomorph_isomer2 1 0.16685279162562694 -C143 Dimethomorph _isomer1 1 0.16482807037456434 -C143 2,3,4,5,6-Pentabromotoluene 1 0.032682863992618404 -C144 Etoxazole 2 0.1027909809180103 -C144 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2 0.04732776045289416 -C144 Azoxystrobin 2 0.035630773587232864 -C145 Perylene_2H12 0 0.0 -C145 Perylene 0 0.0 -C145 Phenanthrene_2H10 0 0.0 -C146 Propargite_isomer1 1 0.0633083562823998 -C146 Propargite_isomer2 1 0.05654738208679003 -C146 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1 0.035712333462604294 -C147 2,2',3,4,4',5',6-Heptabromodiphenyl ether 1 0.03047378825096018 -C147 Chlorferone 1 0.01855122445019196 -C147 Progesterone 2 0.007867919703105094 -C148 Buprofezin 1 0.01875857752389424 -C148 Perylene_2H12 0 0.0 -C148 Perylene 0 0.0 -C149 Metalaxyl 2 0.29742589743178666 -C149 1,4-Naphthoquinone 1 0.2740480911849054 -C149 Praziquantel 1 0.260732240603901 -C150 trans-Prallethrin 1 0.00633664692361121 -C150 Perylene_2H12 0 0.0 -C150 Perylene 0 0.0 -C151 Spirotetramat 1 0.011452966094891676 -C151 Perylene_2H12 0 0.0 -C151 Perylene 0 0.0 -C152 Tris(3,5-xylenyl)phosphate 1 0.05756111981021594 -C152 Tris(isopropylphenyl)phosphate 1 0.0449470954588726 -C152 Perylene_2H12 0 0.0 -C153 Ethiofencarb 1 0.8284613374855048 -C153 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 1 0.4257874890609336 -C153 Isomethyl-alpha-ionone 1 0.36103138237616267 -C154 7,12-Dimethylbenz[a]anthracene 1 0.29226381053937395 -C154 Enzacamene 1 0.14396940230197552 -C154 Triflumizole 1 0.10858411907186044 -C155 Perylene_2H12 0 0.0 -C155 Perylene 0 0.0 -C155 Phenanthrene_2H10 0 0.0 -C156 7,12-Dimethylbenz[a]anthracene 1 0.08248293081186396 -C156 Methoprotryne 1 0.0432082364937662 -C156 Progesterone 1 0.02316539180928352 -C157 Perylene_2H12 0 0.0 -C157 Perylene 0 0.0 -C157 Phenanthrene_2H10 0 0.0 -C158 Tris(4-tert-butylphenyl) phosphate 1 0.012341356867974116 -C158 Perylene_2H12 0 0.0 -C158 Perylene 0 0.0 -C159 Trifluralin 1 0.1883562158254524 -C159 Fenpropathrin 1 0.015975881134824614 -C159 Ethiprole 1 0.007596489095240584 -C160 Bumetrizole 1 0.04337092323628775 -C160 trans-Cypermethrin_isomer2 1 0.030241071137562938 -C160 Perylene_2H12 1 0.029465908012253836 -C161 Perylene_2H12 0 0.0 -C161 Perylene 0 0.0 -C161 Phenanthrene_2H10 0 0.0 -C162 Perylene_2H12 0 0.0 -C162 Perylene 0 0.0 -C162 Phenanthrene_2H10 0 0.0 -C163 Perylene_2H12 0 0.0 -C163 Perylene 0 0.0 -C163 Phenanthrene_2H10 0 0.0 -C164 7,12-Dimethylbenz[a]anthracene 1 0.2284760273276565 -C164 Enzacamene 1 0.112547485896346 -C164 Fenamidone 1 0.0486288864876461 -C165 Boscalid 1 0.08498662209290331 -C165 Buprofezin 1 0.08205704595848827 -C165 Ipconazole 1 0.08152620214218925 -C166 Tris(2-butoxyethyl) phosphate 1 0.008342150525801997 -C166 Rotenone 1 0.0015006556689027325 -C166 Perylene_2H12 0 0.0 -C167 Perylene_2H12 0 0.0 -C167 Perylene 0 0.0 -C167 Phenanthrene_2H10 0 0.0 -C168 Perylene_2H12 0 0.0 -C168 Perylene 0 0.0 -C168 Phenanthrene_2H10 0 0.0 -C169 Perylene_2H12 0 0.0 -C169 Perylene 0 0.0 -C169 Phenanthrene_2H10 0 0.0 -C170 Perylene_2H12 0 0.0 -C170 Perylene 0 0.0 -C170 Phenanthrene_2H10 0 0.0 -C171 2,4-D butyl ester 1 0.6610587362108564 -C171 Terbutryn 1 0.6012657870951452 -C171 Estrone 2 0.31623371975319553 -C172 Perylene_2H12 1 0.06765194944236241 -C172 17-alpha-Ethynylestradiol 1 0.01884162876915315 -C172 Progesterone 1 0.01306130902820296 -C173 Spiromesifen 1 0.016586079079264453 -C173 Rotenone 1 0.0025109428261963678 -C173 Perylene_2H12 0 0.0 -C174 Perylene_2H12 0 0.0 -C174 Perylene 0 0.0 -C174 Phenanthrene_2H10 0 0.0