Mercurial > repos > recetox > matchms
changeset 11:ba9410f612bc draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit c32f579c38aef4c2c5d088e6c1c9e522bc0a1a12"
| author | recetox |
|---|---|
| date | Thu, 17 Mar 2022 12:26:24 +0000 |
| parents | c3dd958cc4a5 |
| children | eedbc8f7267f |
| files | macros.xml matchms_similarity.xml matchms_similarity_wrapper.py test-data/filtering/clean_metadata.msp test-data/filtering/default_filters.msp test-data/filtering/input.msp test-data/filtering/mz_range.msp test-data/filtering/normalise_intensities.msp test-data/filtering/relative_intensity.msp test-data/similarity/fill2.msp test-data/similarity/matches_test6_out.tsv test-data/similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp test-data/similarity/scores_test6_out.tsv |
| diffstat | 13 files changed, 6633 insertions(+), 33077 deletions(-) [+] |
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--- a/macros.xml Fri Jan 28 16:22:06 2022 +0000 +++ b/macros.xml Thu Mar 17 12:26:24 2022 +0000 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.11.0</token> + <token name="@TOOL_VERSION@">0.14.0</token> <xml name="creator"> <creator>
--- a/matchms_similarity.xml Fri Jan 28 16:22:06 2022 +0000 +++ b/matchms_similarity.xml Thu Mar 17 12:26:24 2022 +0000 @@ -1,4 +1,4 @@ -<tool id="matchms" name="matchMS similarity" version="@TOOL_VERSION@+galaxy1"> +<tool id="matchms" name="matchMS similarity" version="@TOOL_VERSION@+galaxy0" python_template_version="3.8"> <description>calculate the similarity score and matched peaks</description> <macros> @@ -7,8 +7,9 @@ <expand macro="creator"/> <requirements> + <requirement type="package" version="1.1.4">pandas</requirement> + <requirement type="package" version="0.55.1">numba</requirement> <requirement type="package" version="@TOOL_VERSION@">matchms</requirement> - <requirement type="package" version="1.1.4">pandas</requirement> </requirements> <environment_variables> @@ -22,6 +23,9 @@ <configfiles> <configfile name="matchms_python_cli"> python3 ${__tool_directory__}/matchms_similarity_wrapper.py \ + #if $ri_filtering.is_true + -r $ri_filtering.tolerance \ + #end if #if $symmetric.is_symmetric -s \ #else @@ -65,6 +69,15 @@ <param label="intensity_power" name="intensity_power" type="float" value="1.0" help="The power to raise intensity to in the cosine function."/> </section> + + <conditional name="ri_filtering"> + <param name="is_true" label="Apply RI filtering" type="boolean" truevalue="TRUE" falsevalue="FALSE" + checked="false"/> + <when value="TRUE"> + <param label="tolerance" name="tolerance" type="float" value="60" + help="Peaks will be considered a match when less than tolerance apart."/> + </when> + </conditional> </inputs> <outputs> @@ -101,8 +114,8 @@ checksum="md5$28dc16ce45105234437e53d59e240046"/> </test> <test> - <param name="references" value="similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp" ftype="msp"/> - <param name="queries" value="similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp" ftype="msp"/> + <param name="references" value="similarity/recetox_gc-ei_ms_20201028.msp" ftype="msp"/> + <param name="queries" value="similarity/recetox_gc-ei_ms_20201028.msp" ftype="msp"/> <param name="similarity_metric" value="ModifiedCosine"/> <output name="similarity_scores" file="similarity/scores_test4_out.tsv" ftype="tsv"/> <output name="similarity_matches" file="similarity/matches_test4_out.tsv" ftype="tsv"/> @@ -114,6 +127,15 @@ <output name="similarity_scores" file="similarity/scores_test5_out.tsv" ftype="tsv"/> <output name="similarity_matches" file="similarity/matches_test5_out.tsv" ftype="tsv"/> </test> + <test> + <param name="references" value="similarity/recetox_gc-ei_ms_20201028.msp" ftype="msp"/> + <param name="queries" value="similarity/fill2.msp" ftype="msp"/> + <param name="ri_filtering.is_true" value="TRUE" /> + <param name="ri_filtering.tolerance" value="60.0" /> + <param name="similarity_metric" value="CosineGreedy"/> + <output name="similarity_scores" file="similarity/scores_test6_out.tsv" ftype="tsv"/> + <output name="similarity_matches" file="similarity/matches_test6_out.tsv" ftype="tsv"/> + </test> </tests> <help>
--- a/matchms_similarity_wrapper.py Fri Jan 28 16:22:06 2022 +0000 +++ b/matchms_similarity_wrapper.py Thu Mar 17 12:26:24 2022 +0000 @@ -1,13 +1,10 @@ import argparse import sys +import numpy as np from matchms import calculate_scores from matchms.importing import load_from_mgf, load_from_msp -from matchms.similarity import ( - CosineGreedy, - CosineHungarian, - ModifiedCosine, -) +from matchms.similarity import CosineGreedy, CosineHungarian, MetadataMatch, ModifiedCosine from pandas import DataFrame @@ -28,6 +25,7 @@ def main(argv): parser = argparse.ArgumentParser(description="Compute MSP similarity scores") + parser.add_argument("-r", dest="ri_tolerance", type=float, help="Use RI filtering with given tolerance.") 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.") @@ -77,14 +75,19 @@ is_symmetric=args.symmetric ) + if args.ri_tolerance is not None: + print("RI filtering with tolerance ", args.ri_tolerance) + ri_matches = calculate_scores(reference_spectra, queries_spectra, MetadataMatch("retention_index", "difference", args.ri_tolerance)).scores + scores.scores["score"] = np.where(ri_matches, scores.scores["score"], 0.0) + 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] + query_names = [spectra.metadata['compound_name'] for spectra in scores.queries] + reference_names = [spectra.metadata['compound_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)
--- a/test-data/filtering/clean_metadata.msp Fri Jan 28 16:22:06 2022 +0000 +++ b/test-data/filtering/clean_metadata.msp Thu Mar 17 12:26:24 2022 +0000 @@ -1,212 +1,197 @@ -NAME: C001 -IONMODE: Negative -RETENTIONTIME: 38.74 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 RETENTION_INDEX: None -RETENTION_TIME: 38.74 NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -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 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +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 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 -NAME: C002 -IONMODE: Negative -RETENTIONTIME: 520.25 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C002 -RETENTION_INDEX: None RETENTION_TIME: 520.25 +RETENTION_INDEX: 1234.5 NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 -NAME: C003 -IONMODE: Negative -RETENTIONTIME: 483.67 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C003 +RETENTION_TIME: 483.67 RETENTION_INDEX: None -RETENTION_TIME: 483.67 NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 -NAME: C004 -IONMODE: Negative -RETENTIONTIME: 473.48 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 RETENTION_INDEX: None -RETENTION_TIME: 473.48 NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -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 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +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 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 -NAME: C005 -IONMODE: Negative -RETENTIONTIME: 41.72 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C005 +RETENTION_TIME: 41.72 RETENTION_INDEX: None -RETENTION_TIME: 41.72 NUM PEAKS: 20 -218.1386 14009249.0 -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 +218.1386 14009249.0 +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
--- a/test-data/filtering/default_filters.msp Fri Jan 28 16:22:06 2022 +0000 +++ b/test-data/filtering/default_filters.msp Thu Mar 17 12:26:24 2022 +0000 @@ -1,207 +1,199 @@ -NAME: C001 IONMODE: negative -RETENTIONTIME: 38.74 -RETENTIONINDEX: SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None CHARGE: -1 NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -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 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +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 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--- a/test-data/filtering/input.msp Fri Jan 28 16:22:06 2022 +0000 +++ b/test-data/filtering/input.msp Thu Mar 17 12:26:24 2022 +0000 @@ -1,7 +1,7 @@ NAME:C001 IONMODE:Negative RETENTIONTIME:38.74 -RETENTIONINDEX: +RETENTIONINDEX: -1 SPECTRUMTYPE:Centroid Num Peaks:57 216.9205 32607700 @@ -65,7 +65,7 @@ NAME:C002 IONMODE:Negative RETENTIONTIME:520.25 -RETENTIONINDEX: +RETENTIONINDEX: 1234.5 SPECTRUMTYPE:Centroid Num Peaks:35 525.375 1073323842 @@ -107,7 +107,6 @@ NAME:C003 IONMODE:Negative RETENTIONTIME:483.67 -RETENTIONINDEX: SPECTRUMTYPE:Centroid Num Peaks:26 522.3565 4089569222 @@ -140,7 +139,6 @@ NAME:C004 IONMODE:Negative RETENTIONTIME:473.48 -RETENTIONINDEX: SPECTRUMTYPE:Centroid Num Peaks:24 496.34 12577588056 @@ -171,7 +169,6 @@ NAME:C005 IONMODE:Negative RETENTIONTIME:41.72 -RETENTIONINDEX: SPECTRUMTYPE:Centroid Num Peaks:20 337.0623 88672453
--- a/test-data/filtering/mz_range.msp Fri Jan 28 16:22:06 2022 +0000 +++ b/test-data/filtering/mz_range.msp Thu Mar 17 12:26:24 2022 +0000 @@ -1,132 +1,129 @@ -NAME: C001 -IONMODE: Negative -RETENTIONTIME: 38.74 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None 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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--- a/test-data/filtering/normalise_intensities.msp Fri Jan 28 16:22:06 2022 +0000 +++ b/test-data/filtering/normalise_intensities.msp Thu Mar 17 12:26:24 2022 +0000 @@ -1,197 +1,194 @@ -NAME: C001 -IONMODE: Negative -RETENTIONTIME: 38.74 -RETENTIONINDEX: +IONMODE: negative SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None 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 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0 1 0 2 1 0 0 0 0 1 1 2 0 1 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 1 1 0 0 1 0 0 0 2 6 3 0 2 9 2 2 1 3 +Octachlorodibenzofuran 0 0 1 1 1 2 2 0 1 0 2 0 3 4 6 0 1 0 2 0 1 3 0 0 0 0 0 0 2 1 0 1 0 0 0 2 0 1 0 0 0 2 1 0 0 0 0 0 6 3 0 0 0 4 1 1 2 0 4 0 0 1 4 2 1 1 0 0 1 0 0 0 3 2 1 0 0 0 0 1 0 0 1 0 0 0 1 0 1 1 2 0 5 0 1 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 0 1 1 3 1 0 0 0 0 0 0 1 2 0 1 3 5 0 1 3 3 0 1 0 +1,2,3,7,8-Pentachlorodibenzofuran 1 0 2 4 3 3 3 0 1 0 0 0 4 7 10 0 1 0 0 0 0 2 0 0 1 0 0 1 1 1 2 1 1 0 0 3 0 4 1 1 0 3 1 1 0 0 0 1 2 1 0 0 0 6 3 2 2 1 5 0 0 1 5 4 0 1 1 0 0 1 0 0 3 3 1 0 0 1 0 0 0 2 1 0 0 0 2 0 1 1 0 0 5 0 0 0 0 0 1 1 0 2 0 1 0 0 0 0 1 0 1 0 0 0 1 0 1 3 2 0 0 0 0 1 1 0 1 3 0 2 2 0 3 3 3 2 1 1 +1,2,3,4,7,8-Hexachlorodibenzofuran 3 0 1 4 0 1 3 0 2 0 0 0 3 6 4 0 1 0 1 0 1 1 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 2 1 0 0 4 1 1 0 0 0 1 2 1 0 0 0 5 2 2 2 2 3 0 0 1 5 1 0 1 0 0 0 0 0 0 4 1 1 0 0 0 0 0 1 2 0 0 0 0 1 0 0 3 0 0 7 0 0 0 0 0 0 1 1 1 0 0 2 0 0 0 1 0 0 0 0 0 1 1 1 3 1 0 0 0 0 1 0 0 1 0 0 3 1 0 1 3 3 0 2 0 +1,2,3,4,6,7,8-Heptachlorodibenzofuran 2 0 2 3 1 2 3 0 1 0 1 0 4 8 5 1 2 0 1 1 1 3 0 0 0 0 0 0 2 2 1 1 0 0 0 3 0 2 0 1 0 2 1 1 0 0 0 1 6 2 0 0 0 3 2 2 2 1 7 0 0 2 5 3 1 2 0 0 1 0 0 0 5 2 1 0 0 0 0 0 0 1 0 0 0 0 1 0 1 2 1 0 7 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 0 1 0 0 0 0 0 1 2 1 0 0 0 0 1 1 0 2 0 1 3 0 0 2 3 4 0 1 0 +2,3,7,8-Tetrachlorodibenzofuran 5 1 3 4 5 3 2 0 3 1 1 1 7 5 15 0 0 0 1 1 3 3 0 1 1 0 1 2 2 1 2 0 2 0 0 2 1 4 2 2 0 2 1 0 0 1 1 2 2 1 0 0 0 10 3 6 1 2 7 0 0 0 7 4 2 2 1 0 0 1 0 0 7 6 3 0 0 0 0 0 0 0 1 0 0 0 4 0 0 4 1 0 4 0 0 0 0 0 1 2 1 1 2 3 0 0 0 1 2 0 1 0 1 0 1 1 5 4 2 0 1 1 1 1 2 1 3 4 1 4 2 0 4 2 5 1 1 2 +2,3,7,8-Tetrachlorodibenzo-p-dioxin 1 2 1 0 2 3 0 0 0 0 3 0 10 4 6 0 0 0 1 1 2 3 1 4 1 1 0 1 2 1 0 1 2 1 2 5 1 9 0 1 1 3 1 0 1 1 3 0 8 0 2 0 0 4 0 2 1 2 3 2 2 1 10 3 3 1 4 1 0 1 0 1 9 2 1 0 1 0 0 0 1 2 1 0 1 2 1 1 0 4 1 0 8 1 0 0 0 0 1 3 3 1 2 1 0 1 0 0 1 2 1 1 0 0 0 2 1 4 3 0 1 0 1 1 2 1 1 3 2 4 5 0 2 9 3 2 2 2 +1,2,3,7,8-Pentachlorodibenzo-p-dioxin 0 0 2 0 3 0 0 0 1 1 4 0 7 4 7 0 0 0 1 0 1 2 0 3 1 0 0 2 1 3 1 0 2 0 1 4 0 8 0 1 0 0 1 0 1 0 1 1 7 1 1 0 0 5 1 2 2 0 6 0 1 2 9 1 4 2 3 1 0 1 0 1 9 4 0 0 1 0 0 0 0 2 1 0 0 1 2 0 0 1 1 0 6 0 0 0 0 0 1 2 1 1 3 0 0 0 1 1 1 1 1 1 0 0 0 0 0 2 1 0 1 1 0 1 1 0 1 3 5 6 4 0 4 6 3 1 1 1 +2,3,4,5-Tetrabromo-6-chlorotoluene 1 3 3 5 2 1 0 0 4 1 0 2 11 6 9 0 2 0 1 0 2 2 0 1 1 0 1 1 1 3 1 1 2 0 0 1 1 7 1 0 0 0 1 2 0 0 2 2 3 1 1 0 0 5 2 4 1 1 4 2 1 2 9 1 1 5 1 2 0 1 0 0 6 4 1 0 0 0 0 0 0 2 1 0 0 1 3 0 0 2 0 0 5 0 0 0 0 0 2 2 3 2 0 1 2 1 0 0 1 0 2 0 0 0 0 0 1 3 3 0 1 0 0 1 7 0 2 4 0 1 1 1 1 5 3 0 0 1 +2,3,4,5,6-Pentabromotoluene 0 2 3 2 1 1 0 0 5 1 0 2 12 5 6 0 2 0 1 0 2 3 0 1 1 0 1 0 1 3 1 1 2 0 0 2 1 5 1 0 0 0 1 2 0 0 0 1 2 1 1 0 0 8 1 2 1 0 4 2 1 2 8 1 1 4 1 2 0 0 0 1 5 2 1 0 0 0 0 0 0 1 0 0 0 0 2 0 0 1 0 0 5 0 0 0 0 0 0 3 1 3 0 0 3 1 0 0 0 1 0 0 0 0 0 0 2 3 2 0 0 0 0 1 1 0 1 1 1 3 0 1 1 2 2 0 0 1 +2,3,4,5,6-Pentabromoethylbenzene 2 4 4 3 6 3 1 0 5 3 0 1 14 11 19 1 4 0 1 1 2 6 1 0 2 0 1 2 4 2 1 2 3 1 0 8 1 8 1 2 1 0 1 2 2 0 0 2 11 1 1 0 1 8 1 4 1 2 10 2 0 3 11 4 4 5 2 2 1 1 0 2 9 4 1 0 0 0 0 0 0 3 1 0 0 0 3 0 1 1 1 1 7 0 0 0 0 0 1 6 1 4 1 1 3 1 0 0 0 1 1 0 0 0 0 0 4 4 3 0 1 0 0 1 0 1 2 3 3 5 3 1 3 6 3 2 0 3 +2,3,5,6-Tetrabromo-p-xylene 3 3 3 4 6 4 0 0 4 4 0 1 12 11 11 0 3 0 1 1 1 8 1 0 2 0 1 1 3 2 1 2 3 1 0 7 0 8 0 3 1 0 1 1 2 0 0 1 10 0 1 0 1 8 0 3 1 2 9 0 0 1 9 2 4 4 1 2 0 0 0 2 8 2 1 0 0 0 0 0 0 3 0 0 0 0 2 0 0 0 0 1 6 0 0 0 0 0 0 4 0 4 1 1 0 0 0 0 0 1 0 0 0 0 0 0 3 3 0 1 1 0 0 1 1 2 1 2 3 2 2 1 1 3 1 1 0 3 +Allyl 2,4,6-tribromophenyl ether 13 6 4 5 16 4 9 2 5 4 4 2 27 16 29 4 5 1 6 5 10 11 3 8 4 1 4 5 6 5 4 3 7 2 2 12 6 20 6 5 2 12 2 2 3 4 6 5 20 7 2 0 1 35 10 18 4 3 25 6 4 7 36 10 9 8 5 3 4 2 0 6 35 10 7 2 1 1 2 0 0 8 2 3 2 6 5 2 4 9 7 1 26 3 1 0 0 0 2 5 7 7 5 14 3 4 1 1 5 8 4 1 0 0 1 3 23 14 16 1 4 1 4 7 7 8 7 6 3 20 7 2 13 18 11 5 5 14 +2-Bromoallyl(2,4,6-tribromophenyl) ether 7 6 1 4 3 2 2 2 4 3 1 2 13 4 17 2 2 0 1 2 2 7 2 2 1 0 0 3 2 4 1 3 5 1 0 6 3 9 2 1 0 3 2 0 1 0 4 1 7 2 2 0 1 13 3 7 1 0 13 2 1 0 12 5 5 7 3 3 3 1 0 1 10 2 5 1 0 1 0 0 0 5 1 1 3 1 3 1 0 2 0 0 9 1 0 1 0 0 3 4 1 1 1 5 2 3 1 0 3 3 3 1 0 0 0 1 8 4 9 0 2 0 1 1 5 2 4 5 4 7 2 1 1 13 3 2 1 6 +Pentabromobenzene 3 4 3 1 2 0 0 0 3 3 0 0 6 4 7 1 2 0 0 1 0 2 0 0 2 0 1 0 1 2 0 2 2 0 0 3 1 5 0 2 0 0 1 1 0 0 0 0 2 0 1 0 0 4 3 5 1 0 6 2 0 1 5 2 3 4 1 3 0 0 0 1 6 1 0 0 1 0 0 0 0 2 0 0 0 0 2 1 0 0 1 0 4 0 0 0 0 0 0 3 0 3 1 0 1 1 0 0 0 2 0 0 0 0 0 1 2 3 4 0 1 0 1 1 0 2 2 3 2 6 1 0 3 0 2 1 0 1 +Hexabromobenzene 1 3 2 1 1 0 0 0 3 1 0 0 8 4 8 0 2 0 1 0 2 0 0 0 2 0 1 0 0 2 0 0 2 0 0 1 0 5 1 0 1 0 1 1 0 0 0 0 3 1 0 0 0 3 1 2 1 0 4 1 0 1 4 1 2 2 0 1 0 0 0 1 3 1 1 0 0 0 0 0 0 1 0 0 0 0 3 0 0 1 0 1 3 0 0 0 0 0 0 2 1 3 1 0 2 1 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 0 0 1 0 0 0 2 0 3 1 0 1 1 2 1 0 1 +2,3,4,5,6-Pentabromobenzyl alcohol 7 4 5 7 11 6 3 1 5 4 3 4 20 11 32 4 5 3 6 5 7 7 3 2 2 2 2 4 4 6 3 2 5 2 2 14 3 16 6 4 3 13 5 2 0 2 8 2 23 5 1 2 5 27 6 15 5 3 20 4 2 5 27 9 7 7 3 2 1 1 1 3 20 10 11 2 2 2 0 2 2 4 3 2 2 6 5 3 1 6 4 2 17 5 2 3 1 0 1 3 5 5 4 7 3 4 1 2 4 5 3 0 0 0 1 3 18 14 14 1 5 2 5 6 10 5 8 8 7 13 6 4 7 14 11 3 8 14 +2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate 5 6 2 7 5 1 7 1 4 1 3 2 11 7 18 1 2 0 4 1 6 5 2 3 2 1 2 3 2 3 0 1 3 0 2 7 2 11 4 3 1 4 2 2 1 1 5 2 12 4 1 1 2 17 3 7 1 1 10 3 3 2 15 6 5 6 2 2 3 2 1 2 19 4 7 1 0 0 0 1 0 1 2 3 3 0 5 1 2 7 1 0 10 3 1 3 0 0 3 3 4 6 3 5 3 3 3 1 4 3 1 0 0 0 0 2 11 6 16 1 5 1 4 3 5 3 3 4 4 8 4 3 7 6 9 6 5 6 +syn-Dechlorane plus 4 6 1 3 6 3 7 0 5 2 3 1 9 4 26 0 2 0 1 2 4 2 2 1 1 0 3 2 3 2 2 4 3 2 5 4 2 10 1 4 2 3 2 0 0 2 7 3 14 5 0 3 1 19 4 6 1 0 15 1 0 2 14 4 7 3 4 0 3 2 1 0 17 4 2 2 1 0 0 1 1 5 2 1 1 2 3 5 4 9 4 0 12 2 0 1 0 0 1 4 4 1 4 6 1 1 1 1 2 0 1 1 1 0 0 7 3 5 8 0 5 3 2 2 8 5 2 4 6 13 12 5 6 12 11 7 3 3 +anti-Dechlorane plus 3 5 2 4 8 2 7 0 4 1 3 2 13 4 28 0 1 0 2 2 3 2 2 1 1 1 2 3 3 2 3 4 4 2 5 5 2 8 1 5 2 4 3 0 1 2 6 3 13 5 1 2 1 22 2 6 2 0 17 1 1 2 16 5 6 1 5 1 3 1 1 1 19 4 3 2 2 0 0 0 1 5 1 1 1 2 2 5 4 8 5 0 15 4 0 1 0 0 1 6 4 2 5 5 1 1 1 1 2 1 1 1 1 0 0 7 5 5 7 0 4 3 2 1 9 4 2 5 6 13 12 5 7 13 12 7 4 3 +alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 4 6 3 2 5 1 2 0 2 3 3 0 8 1 10 0 1 0 1 1 3 2 1 0 1 0 1 0 1 2 0 2 0 0 1 0 1 4 2 2 0 0 2 2 0 0 2 2 2 1 0 0 0 10 4 5 2 0 8 2 0 1 6 2 2 1 0 2 0 0 0 0 7 4 4 0 2 0 0 0 0 2 0 0 1 0 2 1 0 2 1 0 7 2 0 0 0 0 0 1 2 1 3 2 2 0 1 1 0 1 0 0 0 0 0 2 3 5 7 0 3 0 1 2 5 3 3 5 2 6 2 1 4 4 4 1 0 2 +beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 3 6 3 2 4 1 2 0 4 4 3 0 9 2 8 0 1 0 2 1 2 3 1 0 1 0 1 0 1 3 0 2 1 0 1 1 1 5 2 1 0 0 2 2 0 0 2 2 2 0 1 0 0 10 4 6 2 0 8 3 0 1 8 2 3 2 1 3 0 0 0 1 7 3 3 0 2 0 0 0 0 2 0 0 1 0 1 1 0 1 1 0 8 2 0 0 0 0 0 3 1 2 2 3 3 0 1 1 1 2 0 0 0 0 0 2 3 4 8 0 2 0 1 2 5 3 4 5 3 6 2 1 3 4 3 1 0 3 +1,2,5,6-Tetrabromocyclooctane 4 5 3 2 5 2 2 0 3 4 3 0 6 2 8 0 1 0 2 1 1 2 1 0 0 0 0 0 1 3 0 2 0 0 0 0 1 4 2 2 0 1 1 2 0 0 2 1 2 0 0 0 0 10 4 6 2 0 7 2 0 1 7 3 3 1 0 1 0 0 0 0 5 2 1 0 2 0 0 0 0 2 0 0 0 0 2 1 0 1 1 0 7 2 0 0 0 0 0 2 1 1 3 2 1 0 0 1 1 1 0 0 0 0 0 2 2 4 6 0 3 0 1 2 4 3 4 6 2 6 2 1 3 3 3 1 0 3 +1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane 7 7 6 9 15 13 8 1 9 5 5 2 26 15 47 1 5 1 4 5 6 13 2 6 4 1 5 3 6 6 5 6 7 3 4 12 4 19 6 5 2 11 3 1 4 4 7 3 23 6 2 3 2 48 8 15 2 1 33 6 2 4 39 7 10 4 5 3 5 3 1 1 31 13 8 1 3 0 0 3 1 11 5 1 3 4 6 4 4 18 7 2 28 6 1 3 0 0 2 7 7 3 7 12 3 3 1 1 6 4 1 1 1 0 1 9 11 12 12 1 6 4 1 4 15 8 5 9 10 20 19 7 11 23 10 8 5 7 +alpha-Amylcinnamaldehyde 10 7 4 4 8 4 2 0 6 5 1 5 17 10 11 6 3 5 4 8 9 10 2 6 4 0 2 2 8 1 3 6 8 3 6 10 6 18 2 3 0 12 1 1 1 2 7 2 3 3 1 0 1 19 7 10 1 0 22 2 5 5 25 6 7 2 2 1 1 0 0 2 26 8 7 1 1 0 0 1 0 7 0 0 1 1 3 2 1 4 3 2 16 4 0 0 0 1 1 1 2 4 4 19 1 0 1 0 5 6 4 0 1 0 1 2 19 12 15 1 2 1 2 4 3 5 3 4 1 16 0 0 2 4 3 0 1 5 +trans-Cinnamaldehyde 2 6 1 5 4 2 1 0 2 1 1 0 3 3 4 0 0 0 2 1 0 5 1 0 0 0 0 1 2 0 0 1 0 1 0 1 0 2 0 2 0 2 0 0 0 0 2 1 2 1 0 0 0 5 2 7 1 2 6 0 0 0 4 2 2 0 0 0 0 0 0 0 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 3 0 0 0 0 3 0 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0 2 4 1 2 14 11 7 5 3 1 4 4 7 10 1 2 2 0 1 4 4 3 2 3 5 1 3 5 4 8 3 4 0 11 2 2 1 2 2 0 4 2 0 0 0 12 3 13 2 1 17 2 2 1 13 5 9 1 0 0 1 0 0 0 14 6 4 0 1 0 0 0 0 6 0 1 2 0 1 1 1 0 0 0 9 2 1 0 0 0 0 1 1 2 0 11 0 1 0 0 3 6 1 0 0 0 1 1 15 8 13 0 0 0 2 1 0 5 4 4 2 12 1 0 2 2 2 1 1 5 +alpha-Amylcinnamyl alcohol 10 6 3 5 7 5 5 0 6 5 1 2 13 10 7 3 2 2 3 5 4 9 1 2 4 0 2 2 6 0 2 3 6 1 4 7 3 11 3 4 0 8 1 1 2 2 4 2 3 3 1 0 0 15 6 12 1 1 18 2 2 1 17 3 7 2 1 2 1 0 0 1 18 5 3 0 1 0 0 0 0 4 0 0 0 0 2 1 1 0 2 0 11 1 0 0 0 0 0 2 1 3 1 14 1 1 1 1 5 7 1 0 0 0 2 0 12 10 15 0 2 0 1 1 3 5 4 4 2 13 1 1 2 2 3 1 1 5 +Eugenol 7 6 1 6 8 7 5 0 4 2 3 1 7 6 13 0 2 0 4 1 2 8 1 1 1 0 0 1 2 3 1 3 2 1 2 2 2 7 5 5 0 4 0 0 0 1 3 2 7 1 1 0 0 13 6 17 1 2 15 3 1 3 13 6 7 2 1 1 3 0 0 0 16 2 2 0 1 0 0 0 0 1 0 1 0 1 2 2 2 3 1 0 6 1 0 2 0 0 1 0 3 0 2 5 1 1 1 1 6 2 2 0 1 0 1 0 15 5 16 0 4 1 2 3 6 7 5 5 3 12 1 3 5 5 5 3 4 4 +Isoeugenol 5 7 4 8 8 8 3 0 6 2 1 2 9 8 11 3 2 0 5 2 2 6 2 2 2 0 0 3 1 4 2 0 3 1 2 3 2 9 4 4 0 4 1 1 0 1 2 2 7 2 2 0 0 16 3 14 4 1 13 4 2 3 18 5 9 4 3 1 1 1 0 0 16 6 3 0 1 0 0 0 0 2 1 0 2 1 3 1 1 4 0 0 9 1 1 1 0 1 1 2 3 2 2 6 1 1 2 0 4 1 4 0 1 0 0 1 16 7 12 0 2 2 2 3 5 7 4 4 2 10 1 1 4 5 4 1 2 3 +4-Methoxybenzyl alcohol 3 5 2 3 7 0 0 0 3 2 4 0 4 3 9 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 1 0 0 0 5 3 4 0 0 1 0 0 1 2 2 2 1 1 0 1 3 4 13 1 1 5 1 0 0 9 3 3 1 0 1 1 0 0 0 11 3 0 0 2 0 0 0 1 0 0 0 0 0 2 2 1 1 1 0 4 0 0 2 0 0 1 2 2 1 2 2 0 0 0 2 2 1 1 0 0 0 0 2 11 5 8 0 3 1 2 3 3 2 4 5 1 9 1 2 3 1 4 0 2 3 +Methyleugenol 10 6 1 5 8 9 4 0 4 2 3 3 6 11 12 1 2 0 6 2 5 10 1 1 1 0 0 2 2 3 1 2 5 1 3 1 3 7 7 7 0 7 0 1 1 2 3 1 4 3 0 0 1 15 6 17 1 0 17 1 1 1 13 8 8 1 0 0 1 1 0 0 15 3 2 1 2 0 1 1 0 1 2 0 1 0 2 1 1 3 0 0 8 1 1 4 0 1 0 0 1 1 3 11 0 1 0 1 4 4 2 0 0 0 0 2 20 6 15 0 3 0 4 2 4 8 5 7 2 11 1 3 3 3 3 1 1 7 +Cinnamyl alcohol 6 8 2 7 7 4 2 0 4 2 1 0 7 8 8 0 0 0 3 1 3 8 1 1 1 0 0 1 2 0 1 1 3 1 1 2 1 6 1 5 0 5 0 0 0 0 3 1 3 1 0 0 0 8 4 12 1 3 13 1 0 0 10 5 4 1 0 0 1 0 0 0 11 3 1 0 1 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 3 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7 8 1 4 3 +Heptachlor 2 2 3 7 8 8 2 0 3 2 4 1 15 13 21 0 3 0 3 2 2 7 0 4 2 0 1 3 2 2 3 4 3 0 3 9 1 10 0 1 2 6 1 1 2 1 3 2 15 1 3 0 0 18 1 4 2 1 11 2 2 2 18 5 5 5 4 3 0 1 0 2 11 7 3 0 1 0 0 0 1 4 2 1 2 2 4 1 1 2 2 1 14 1 0 2 0 0 2 4 3 4 2 4 2 0 0 0 3 1 2 1 0 0 0 4 2 6 4 0 2 0 0 2 7 1 3 7 4 10 10 1 4 9 3 2 4 4 +cis-Heptachlor epoxide 3 4 4 8 6 3 5 0 3 1 3 1 12 8 23 1 3 0 2 2 2 4 1 3 2 0 2 2 1 2 2 4 3 0 2 6 2 12 2 2 0 2 1 2 1 0 5 6 13 3 2 0 1 21 3 8 1 2 13 1 0 2 20 2 6 4 3 3 0 1 0 2 14 7 3 0 1 0 0 1 0 5 1 2 0 0 4 0 1 1 4 0 17 1 1 0 0 0 2 3 3 3 6 4 2 1 1 1 2 3 2 0 0 0 0 1 3 5 6 1 2 0 0 3 11 3 3 7 3 7 5 1 4 9 4 3 2 4 +Endosulfan sulphate 3 2 4 6 6 6 7 0 7 2 3 3 15 8 23 0 1 0 1 1 3 4 1 1 2 0 1 4 1 3 2 2 3 0 0 5 1 10 2 1 0 2 1 1 1 0 2 2 10 4 1 0 1 19 3 7 2 2 13 2 0 3 15 5 4 4 2 2 1 2 0 1 10 3 3 0 1 0 0 0 0 3 2 1 0 0 5 0 2 3 1 0 7 2 0 1 0 1 2 4 2 3 2 3 2 1 0 0 3 1 1 1 0 0 1 2 4 5 3 0 2 0 1 1 10 2 6 6 4 5 5 1 5 11 7 4 1 5 +Endrin ketone 7 6 6 11 18 12 9 3 9 7 3 3 28 15 46 1 6 0 10 5 8 12 2 3 4 1 3 6 7 7 4 10 7 3 7 15 5 20 4 5 3 12 4 2 3 3 5 4 24 5 2 1 3 43 7 21 2 2 31 5 6 6 43 9 9 8 3 3 3 1 1 3 28 9 8 1 4 0 0 1 1 7 2 3 6 2 7 4 5 10 4 2 30 3 1 5 0 1 3 7 2 9 7 9 5 3 1 1 4 5 1 1 1 0 1 6 8 14 12 0 1 4 3 4 11 6 9 10 8 20 16 5 7 23 10 5 5 10 +trans-Chlordane 2 2 3 7 8 7 2 0 4 2 3 1 14 11 20 0 3 0 3 1 2 7 1 2 3 0 1 1 2 2 2 4 3 1 3 7 0 11 1 2 2 2 1 1 2 1 2 1 14 2 2 0 0 15 1 3 2 1 14 0 1 2 17 4 4 4 3 2 1 1 0 2 11 4 2 0 1 0 0 0 0 5 1 1 2 0 4 1 2 2 1 1 14 1 0 2 0 0 2 3 1 3 3 2 1 0 0 0 1 1 1 1 0 0 0 3 2 5 2 0 1 1 0 1 5 2 2 6 4 7 7 0 4 9 4 2 4 5 +cis-Chlordane 2 3 3 7 11 7 3 0 5 2 4 1 17 11 23 0 3 0 3 2 2 7 1 2 3 0 1 3 2 2 4 4 3 1 3 6 0 13 2 2 2 4 1 1 2 1 2 1 14 3 2 0 1 20 3 7 2 2 17 0 1 2 20 6 4 4 4 2 1 1 0 2 12 5 3 0 2 0 0 0 0 5 1 1 2 1 5 1 2 2 3 1 17 1 0 2 0 0 2 3 1 3 3 2 1 0 0 0 2 1 1 1 0 0 0 4 3 6 1 0 1 1 0 2 6 2 4 8 4 9 7 1 4 9 5 2 5 5 +Endrin aldehyde 8 8 7 13 17 12 9 3 9 3 5 2 25 16 52 1 6 0 7 3 6 14 2 4 3 3 3 5 6 4 4 8 7 2 4 12 4 18 4 5 3 11 3 2 3 2 6 8 27 8 2 2 3 42 8 18 3 4 29 3 6 4 40 8 9 6 5 2 3 1 0 3 33 13 7 1 3 0 1 2 1 10 2 3 6 4 5 5 5 11 5 1 36 3 1 4 1 1 3 6 3 6 10 11 4 2 2 1 6 4 1 1 1 0 1 7 10 10 12 1 4 5 4 5 14 7 8 11 7 20 19 5 12 25 10 5 9 8 +Endrin 5 7 4 12 14 10 8 3 7 2 6 2 22 13 44 0 6 0 7 3 3 13 2 6 3 0 4 4 5 2 4 8 7 3 5 13 4 18 3 6 2 13 2 2 3 2 4 6 25 7 2 0 3 38 6 15 2 2 27 4 4 4 37 8 7 4 3 2 1 1 0 2 28 11 7 1 4 0 0 1 1 7 1 3 5 2 5 4 3 9 4 1 28 3 1 5 0 1 2 5 4 3 8 10 5 3 1 2 5 1 2 1 1 0 1 6 10 10 8 0 2 4 3 4 12 6 7 11 7 15 14 6 10 22 9 6 8 8 +4,4'-Dichlorodiphenyldichloroethylene 3 1 3 5 4 3 3 3 3 2 1 0 12 4 16 0 3 0 6 1 2 4 1 1 3 0 1 0 1 6 1 3 3 2 1 8 0 10 5 4 1 7 1 1 1 1 0 4 10 3 3 0 2 15 2 5 1 3 11 2 2 2 18 4 2 5 2 5 1 0 0 2 17 3 3 1 0 1 0 0 0 2 0 2 3 2 2 1 2 3 3 0 13 1 1 3 0 0 2 3 1 4 5 1 1 2 0 2 1 4 1 0 0 0 0 1 9 8 2 1 0 1 1 3 2 2 3 2 3 6 2 2 4 8 3 5 3 6 +Methoxychlor 0 0 4 1 4 0 1 2 1 1 4 1 4 2 16 0 3 1 6 3 4 3 4 1 2 0 2 0 2 1 5 3 2 3 3 9 2 10 1 2 2 8 2 1 1 6 1 3 14 7 1 2 2 22 6 6 3 2 11 2 5 3 21 3 6 4 2 0 2 1 1 3 22 5 5 1 1 1 1 4 3 4 4 1 2 6 2 4 3 4 2 2 10 2 3 2 1 0 2 3 4 5 3 3 2 4 1 1 1 3 1 1 0 0 0 4 7 7 2 3 2 3 1 4 4 3 1 1 5 11 5 2 4 7 4 2 1 5 +4,4'-Dichlorodiphenyldichloroethane 3 4 4 8 9 7 2 1 8 2 2 0 14 8 20 0 3 1 9 1 2 9 1 2 2 0 2 1 4 6 2 3 1 3 0 9 2 13 4 5 2 8 2 1 3 1 4 2 10 2 1 3 3 19 2 11 2 2 13 2 1 3 26 6 5 4 3 3 3 0 1 1 18 5 2 2 0 2 1 2 1 6 2 0 1 2 2 4 1 10 1 1 12 2 2 4 0 0 1 8 3 5 3 2 1 2 0 1 2 2 0 0 0 0 0 3 14 6 4 0 2 2 1 5 8 4 3 4 3 7 4 4 4 6 3 3 3 5 +4,4'-Dichlorodiphenyltrichloroethane 3 2 4 6 7 5 3 3 5 2 2 1 12 4 22 0 3 1 9 1 2 6 1 2 2 0 2 2 2 6 2 2 1 3 0 9 2 12 3 5 3 8 2 1 1 0 3 3 14 2 1 3 3 22 2 8 1 3 13 3 1 3 26 4 5 4 3 3 3 0 1 2 19 2 3 2 0 2 0 2 0 6 2 2 2 3 2 4 1 10 1 1 14 2 2 4 0 0 1 5 2 4 4 0 1 3 0 1 2 4 0 0 0 0 0 2 12 5 6 1 2 1 0 6 8 5 4 4 3 4 5 4 4 11 3 5 3 6 +Tris(4-tert-butylphenyl) phosphate 5 1 0 1 4 1 0 1 1 1 0 1 4 2 11 0 2 0 2 3 5 5 2 1 1 0 1 0 1 2 1 0 3 1 2 4 2 4 3 6 1 6 1 0 2 0 1 0 5 1 0 0 1 11 5 3 1 0 8 0 2 1 5 7 4 2 0 0 1 1 0 0 11 4 7 2 1 2 2 2 2 3 1 0 1 3 3 1 2 3 1 1 7 0 1 0 1 0 1 0 1 2 2 2 2 1 1 0 0 4 0 0 0 0 0 0 5 0 5 2 1 0 4 0 2 4 1 3 1 6 4 1 3 1 1 1 1 4 +Tri-n-butyl-phosphate 1 1 2 1 1 0 2 1 1 0 0 0 3 1 3 1 0 0 0 1 0 1 0 3 0 0 0 0 1 0 0 0 1 0 1 4 1 1 0 1 1 2 0 0 1 1 1 1 2 1 1 0 0 5 1 1 0 0 3 1 1 2 8 0 0 2 2 1 0 0 0 2 9 2 3 0 0 0 0 0 0 0 0 1 0 1 1 0 1 1 2 0 6 0 0 0 0 0 0 0 0 1 4 1 3 0 1 0 0 2 0 0 0 0 1 0 2 3 2 0 1 0 0 2 1 0 0 0 1 2 0 0 1 0 0 0 2 2 +Tris(1,3-dichloro-2-propyl)phosphate 1 5 2 5 2 2 0 1 1 0 0 1 12 2 17 1 1 0 0 2 0 4 1 1 0 1 0 0 1 2 0 2 2 0 2 5 0 2 0 2 0 1 1 0 1 0 1 1 11 2 1 0 1 17 1 3 0 1 6 0 1 0 5 5 1 2 1 1 0 0 0 1 7 2 2 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 7 1 0 0 0 0 1 0 0 0 1 1 2 2 1 0 1 1 0 2 0 0 0 1 1 1 2 0 0 0 0 0 2 1 3 0 6 7 4 1 3 7 4 3 2 4 +Tri-o-cresyl phosphate 3 5 2 4 8 1 2 4 2 1 4 0 5 3 14 0 5 0 8 4 6 4 6 4 5 0 4 3 3 5 3 5 5 3 3 2 3 12 4 6 1 2 3 1 3 1 3 2 6 2 0 1 2 17 8 15 1 0 20 0 5 2 16 6 9 2 2 1 5 1 0 2 24 9 6 4 2 1 2 5 1 6 1 2 3 6 3 4 4 7 4 1 15 1 1 1 1 0 2 1 4 2 5 6 2 0 1 1 2 6 1 1 0 0 0 5 14 5 7 4 3 1 4 2 2 5 4 7 1 13 3 6 3 1 5 1 1 5 +Tri-m-cresyl phosphate 4 4 3 1 4 0 1 4 1 0 2 0 3 3 9 1 1 2 4 4 3 1 8 3 4 0 3 0 4 3 3 3 1 4 2 5 0 11 2 5 2 5 4 1 3 2 5 2 8 2 0 1 1 18 9 11 2 0 20 1 5 3 14 4 6 4 2 0 6 1 1 1 26 7 5 3 2 0 2 7 1 2 3 0 1 6 2 4 3 7 3 2 14 0 0 1 1 0 3 0 4 3 7 4 1 2 1 1 0 3 1 1 0 0 0 4 10 3 5 5 3 2 5 3 3 5 1 4 1 10 3 5 2 2 5 1 0 5 +Tri-p-cresyl-phosphate 4 5 2 1 4 0 1 4 1 0 3 0 3 3 8 1 1 1 2 4 3 1 7 4 3 0 3 0 5 3 3 3 1 3 1 3 0 11 2 5 3 4 4 1 3 2 5 2 7 1 0 2 1 16 8 11 1 0 19 1 5 3 13 4 6 4 2 0 4 1 2 1 28 8 4 3 2 0 2 7 1 3 3 0 1 6 2 4 3 8 3 1 14 0 0 0 1 0 3 0 7 4 5 4 1 1 1 2 1 2 1 1 0 0 0 3 11 4 7 4 3 1 5 2 1 4 0 5 1 10 3 5 2 1 4 1 1 4 +Isodecyl diphenyl phosphate 2 2 0 2 2 0 4 0 2 0 0 0 3 1 5 0 3 0 2 2 1 2 0 1 2 0 2 1 1 2 2 1 2 0 2 2 3 2 2 1 0 3 1 1 0 0 2 3 0 1 0 0 1 10 1 2 1 1 4 0 0 0 7 3 2 1 1 2 0 1 0 0 7 3 2 0 0 2 1 1 0 1 1 0 1 2 0 2 2 4 2 1 7 0 2 1 0 0 0 0 2 0 1 4 0 0 0 0 0 3 0 0 0 0 0 0 5 3 2 2 2 0 1 1 1 2 0 0 0 5 1 1 0 0 1 3 0 3 +Tris(isopropylphenyl)phosphate 7 4 2 5 7 3 3 1 3 3 1 0 8 5 25 0 2 2 8 4 11 13 3 1 1 0 0 6 3 6 2 5 6 1 3 5 3 12 9 5 0 7 4 0 2 3 5 1 9 5 0 2 1 27 7 12 0 0 33 1 2 3 17 10 14 1 1 4 7 2 0 2 24 6 12 3 1 0 1 2 1 7 1 1 1 6 5 4 6 10 3 1 16 3 0 1 2 0 2 1 3 3 4 8 4 2 1 0 1 7 2 0 1 0 0 3 12 4 10 2 1 0 5 3 5 7 5 6 2 13 4 2 5 4 6 5 2 9 +Tris(3,5-xylenyl)phosphate 5 3 2 2 3 2 1 2 2 1 1 0 4 1 20 0 0 0 2 1 5 3 2 0 1 0 0 1 0 1 1 1 1 1 0 3 0 2 6 9 2 1 1 1 2 3 2 0 6 4 2 0 1 15 6 9 2 2 12 1 4 1 14 7 7 5 3 3 5 1 0 3 19 4 10 3 3 1 1 1 0 1 2 1 5 3 3 3 5 4 2 0 7 3 2 1 3 0 2 0 6 1 6 1 0 0 0 0 2 4 1 1 3 0 0 3 13 6 3 1 4 2 7 2 3 6 3 4 3 11 3 1 8 6 8 5 2 9 +Tris(2-butoxyethyl) phosphate 2 1 5 2 4 2 3 1 4 3 1 2 11 6 15 2 3 1 1 4 1 3 2 5 1 0 2 1 6 1 2 4 3 0 4 11 2 8 2 0 3 4 4 2 1 3 6 2 12 4 1 1 2 12 5 1 3 0 10 1 4 3 23 1 3 3 3 1 1 1 2 3 23 10 6 3 2 0 0 2 1 4 2 1 1 4 2 3 3 4 8 2 18 1 1 1 1 0 1 1 4 6 4 5 4 1 3 1 1 4 1 0 0 0 1 5 7 5 6 3 1 2 2 2 4 1 1 4 1 7 2 2 1 2 2 0 0 3 +Tris(2-chloroethyl) phosphate 2 2 1 1 2 1 1 0 4 1 0 1 7 4 17 0 1 0 1 1 3 2 1 1 1 0 1 0 1 1 1 0 1 1 1 5 0 1 1 4 0 4 3 1 1 1 0 1 5 3 1 0 2 8 1 1 0 1 9 0 0 0 5 4 2 1 2 4 1 0 0 1 9 2 7 0 1 0 0 0 0 2 1 0 1 4 1 0 0 4 2 0 10 1 1 0 0 0 1 0 1 0 1 1 2 1 2 0 2 1 0 0 0 0 0 1 3 1 2 0 1 2 1 0 4 1 1 3 4 5 4 0 6 6 4 5 0 4 +Tris(1-chloro-2-propyl) phosphate 0 3 2 2 3 2 6 0 3 1 2 2 10 2 6 0 1 0 3 1 1 4 2 0 0 0 0 1 1 1 1 1 2 0 2 1 1 3 4 1 0 4 0 0 2 1 1 1 2 4 1 0 0 20 2 4 1 0 11 3 1 3 9 2 2 0 2 1 3 0 0 2 9 0 8 1 1 0 0 0 1 1 0 0 1 1 1 2 2 0 4 1 12 3 0 1 0 0 0 0 0 1 0 1 3 2 1 0 1 1 0 0 0 0 0 2 4 0 4 0 0 2 2 1 3 0 3 4 2 5 1 1 2 4 3 2 2 1 +Tris(2-ethylhexyl) phosphate 0 0 0 0 0 0 2 0 1 0 0 0 2 2 0 0 0 0 0 0 0 1 0 2 1 0 2 0 2 0 0 0 1 0 1 1 1 4 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 1 0 0 0 0 1 1 0 1 5 0 0 2 1 2 0 0 1 1 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 3 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 +Triphenyl phosphate 3 2 1 1 4 0 4 0 2 3 2 1 5 4 5 0 3 4 3 3 7 4 0 4 3 0 1 1 3 5 2 2 6 1 4 2 3 11 3 0 1 11 1 1 0 5 1 5 8 5 0 1 1 19 3 2 2 2 14 1 0 3 19 2 3 1 0 3 0 2 0 5 11 3 4 2 0 2 3 1 2 4 1 0 1 1 0 3 2 6 1 2 16 2 2 0 0 1 0 2 4 4 2 5 2 1 0 0 2 4 0 0 2 0 1 4 7 6 4 1 3 2 0 0 1 1 0 1 1 8 2 1 2 4 5 0 1 1 +1,2-Benzanthraquinone 2 2 1 4 5 4 3 0 3 2 3 1 11 4 11 0 2 0 7 1 9 12 0 0 2 0 0 0 4 3 5 3 3 0 2 8 1 13 3 1 3 7 1 0 3 1 2 0 6 5 2 3 1 16 1 5 0 2 19 2 0 4 22 3 3 2 2 2 0 2 1 3 11 6 4 2 1 0 0 1 1 8 1 0 1 1 2 3 0 4 3 2 10 1 0 1 0 0 2 1 4 6 5 5 0 1 1 1 0 1 1 0 0 0 0 1 16 2 1 0 0 1 1 0 3 2 2 3 2 2 5 0 1 1 3 1 0 2 +1,4-Chrysenequinone 8 5 5 6 17 8 6 0 6 5 7 5 23 11 30 2 8 1 15 6 13 19 5 3 6 0 3 4 6 5 9 6 9 1 7 14 7 25 6 10 2 14 3 3 4 2 7 4 13 7 1 4 5 42 9 19 6 5 38 4 7 11 50 14 9 5 6 4 4 2 2 7 40 15 15 5 2 3 3 3 2 10 1 0 2 7 4 6 5 9 8 6 30 6 2 5 1 0 5 6 7 10 10 14 2 0 3 3 4 5 3 1 1 0 0 6 42 16 13 5 2 5 7 7 9 5 5 6 5 13 9 5 7 7 9 5 4 12 +Hydroxychrysene 6 1 0 2 2 1 1 3 1 1 3 0 3 2 9 0 1 3 3 3 7 5 2 2 1 0 0 1 3 5 2 2 3 2 2 3 2 8 7 0 2 5 1 0 2 2 2 3 4 4 1 0 1 14 3 8 0 0 9 0 0 3 13 1 1 4 0 2 1 0 1 4 14 6 4 0 2 0 0 1 0 2 2 2 3 0 2 1 1 5 1 1 10 3 0 0 0 1 1 0 7 3 1 2 0 1 0 1 1 2 1 0 0 0 0 1 17 2 4 2 4 0 2 0 4 1 2 6 2 1 2 0 2 3 4 1 2 3 +1-Nitronaphthalene 9 5 6 3 9 5 3 0 8 6 0 6 21 14 7 4 2 4 5 4 9 12 2 4 2 0 1 1 7 3 6 3 8 3 2 13 2 15 0 2 1 11 2 1 2 3 2 0 7 4 2 0 1 15 5 10 3 3 24 2 2 4 24 6 7 4 2 2 0 0 0 4 18 8 4 1 2 0 0 0 0 5 0 0 0 2 3 0 1 2 3 2 16 3 0 0 0 1 0 3 0 6 3 15 0 0 0 0 4 5 5 0 0 0 2 1 11 11 8 0 1 2 1 2 0 3 3 4 4 8 0 0 1 2 3 0 1 3 +Hydroxyfluoren-9-one 0 0 3 2 7 1 2 0 4 1 1 1 7 5 6 0 2 0 1 3 1 2 0 2 3 0 3 0 1 1 2 3 2 1 1 3 1 9 0 1 1 2 2 1 0 2 1 2 4 3 0 0 0 11 2 6 1 2 6 0 2 2 18 1 1 1 0 0 0 0 0 1 15 3 1 0 1 0 1 0 1 1 0 1 0 1 1 3 2 3 2 1 10 0 0 0 0 0 0 2 0 5 3 3 1 0 0 1 0 2 0 0 0 0 1 3 4 6 2 1 0 2 1 4 0 1 2 2 1 6 2 1 1 0 1 0 2 0 +1,4-Naphthoquinone 7 5 4 5 10 6 3 0 6 5 1 0 19 13 13 6 4 1 5 4 6 13 1 4 3 0 3 3 8 3 4 4 4 2 4 13 4 16 0 2 0 11 2 0 1 2 2 1 5 5 1 0 0 18 5 9 2 2 18 2 4 4 27 7 5 2 3 0 0 2 0 0 23 8 4 1 0 0 0 1 1 4 2 0 1 0 3 0 2 5 1 2 9 1 0 0 0 0 1 4 1 4 3 15 1 0 1 0 5 3 3 0 1 0 0 2 9 11 10 0 1 1 0 1 1 6 4 4 1 13 0 0 3 1 4 0 1 2 +2-Methylnaphthalene 1 1 1 1 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--- a/test-data/similarity/recetox_gc-ei_ms_20201028_with_precursor_mz.msp Fri Jan 28 16:22:06 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,32358 +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: -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 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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: 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: -PRECURSOR_MZ: 252.09328 -NUM PEAKS: 16 -112.03078 92832.0 -113.03859 111932.0 -124.03081 93226.0 -126.04643 123459.0 -126.5481 43989.0 -222.04648 29360.0 -223.05458 29402.0 -224.06206 107836.0 -225.04291 45245.0 -225.07063 30771.0 -226.07773 74947.0 -249.07106 46911.0 -250.07774 435201.0 -252.09328 2652227.0 -253.0966 577732.0 -254.09994 44174.0 - -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 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12619.0 -137.03859 85814.0 -137.54018 11865.0 -138.04637 50505.0 -138.54802 24913.0 -225.04285 90200.0 -227.02208 36290.0 -239.09486 10575.0 -248.06212 22915.0 -265.01981 10364.0 -266.99915 13104.0 -272.06207 55232.0 -273.07108 19727.0 -274.07782 190377.0 -275.08582 65296.0 -276.09332 1030151.0 -277.09662 241507.0 -300.06079 11698.0 - -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: -PRECURSOR_MZ: 276.09338 -NUM PEAKS: 20 -124.03084 57676.0 -125.03864 75005.0 -135.02298 31763.0 -136.03082 148977.0 -136.53224 42591.0 -137.03864 290356.0 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-AUTHORS: Price et al., RECETOX, 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: 512.64551 -NUM PEAKS: 86 -94.96834 231901.0 -95.96679 126761.0 -105.93711 88933.0 -112.45268 97699.0 -113.45122 98670.0 -116.90597 399267.0 -117.93709 138020.0 -118.90304 580398.0 -118.9683 136787.0 -119.93417 90483.0 -119.99946 233471.0 -120.90007 142332.0 -129.93716 356842.0 -130.93568 199256.0 -131.93417 280617.0 -140.90594 594941.0 -141.93713 197128.0 -142.903 667466.0 -143.93416 130109.0 -144.90006 189489.0 -148.42004 95552.0 -153.93707 143383.0 -154.90294 69390.0 -155.93411 101282.0 -164.90588 445254.0 -165.90451 473129.0 -166.90294 536820.0 -167.93407 228847.0 -168.89995 111627.0 -189.937 273924.0 -190.90289 100238.0 -191.93407 207119.0 -200.88251 362528.0 -201.87181 178565.0 -202.87959 338494.0 -204.87663 103317.0 -224.90591 108962.0 -226.90298 92047.0 -234.84367 2962400.0 -235.84578 277015.0 -236.84068 4542710.0 -237.84392 421664.0 -238.83771 3008444.0 -239.83984 258351.0 -240.83473 892376.0 -241.83685 72354.0 -242.8318 147848.0 -259.87488 300924.0 -260.84091 91831.0 -261.87189 402656.0 -262.83816 73682.0 -263.86905 199623.0 -269.81265 3570182.0 -270.81592 217905.0 -271.80963 6830630.0 -272.81296 429664.0 -273.80661 5130262.0 -274.80994 336036.0 -275.80356 2275102.0 -276.80682 131951.0 -277.80063 467431.0 -282.8436 93393.0 -284.84073 154617.0 -286.83789 109277.0 -297.8486 86899.0 -305.81241 95847.0 -307.80951 189381.0 -309.80652 126769.0 -329.81238 420944.0 -331.80939 882280.0 -332.81229 84265.0 -333.80643 707434.0 -335.8035 295819.0 -337.80054 70572.0 -352.78116 122592.0 -354.77832 285214.0 -356.77527 218370.0 -358.77249 131841.0 -366.77832 115510.0 -367.78613 103137.0 -368.77554 118290.0 -369.78293 97713.0 -399.75009 121119.0 -401.74728 326085.0 -403.74429 358929.0 -405.7413 227519.0 - -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: -PRECURSOR_MZ: 271.0274 -NUM PEAKS: 69 -72.98396 384169.0 -74.01509 267435.0 -75.02296 588821.0 -77.03858 395642.0 -78.04642 95462.0 -82.94498 989318.0 -83.9761 96051.0 -84.98396 1295101.0 -85.97314 88069.0 -86.98103 359906.0 -86.99962 832796.0 -88.99665 169236.0 -95.9528 306359.0 -97.94987 198817.0 -98.9996 303620.0 -100.99669 93585.0 -108.96066 2580232.0 -109.96398 100678.0 -110.95768 2025179.0 -110.99955 261929.0 -112.00742 248136.0 -112.9547 428432.0 -112.99661 137486.0 -120.96062 684336.0 -121.96844 259760.0 -122.95764 421029.0 -123.96552 163100.0 -126.99449 126847.0 -128.00233 110454.0 -129.0101 226107.0 -132.96062 381347.0 -133.96843 107178.0 -134.95766 307984.0 -136.97328 85105.0 -139.00572 349256.0 -141.00276 117920.0 -142.92163 294579.0 -144.91866 404889.0 -145.96838 1290939.0 -146.9157 151827.0 -146.9762 855403.0 -147.96541 823903.0 -148.97325 489367.0 -149.96242 142266.0 -155.92937 224069.0 -156.93721 137466.0 -157.92648 228874.0 -158.9343 82047.0 -162.97112 98488.0 -168.93727 125504.0 -170.93431 86533.0 -172.96669 930803.0 -174.96376 551988.0 -176.96089 93954.0 -179.92955 86736.0 -180.93718 8005130.0 -181.94054 631383.0 -182.93419 7765628.0 -183.93758 506364.0 -184.93121 2517101.0 -185.93463 164683.0 -186.92825 261587.0 -216.91392 3001600.0 -217.91725 269600.0 -218.91092 3878263.0 -219.91429 286021.0 -220.90796 1933846.0 -221.91126 132336.0 -222.90498 416786.0 - -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: -PRECURSOR_MZ: 281.05096 -NUM PEAKS: 62 -72.98394 420973.0 -74.01508 344355.0 -75.02293 843391.0 -77.03855 535540.0 -78.0464 134448.0 -82.94496 1033768.0 -84.98394 1498352.0 -86.981 417274.0 -86.9996 897496.0 -88.99664 136765.0 -91.05422 141238.0 -93.0335 138418.0 -95.95278 331149.0 -97.94984 194848.0 -98.99959 284293.0 -108.96063 2122936.0 -110.95766 1887936.0 -110.99952 418339.0 -112.0074 320416.0 -112.95468 384484.0 -120.96058 866780.0 -121.96836 235192.0 -122.95761 529711.0 -126.99446 199962.0 -128.00227 215272.0 -129.0101 309819.0 -132.96059 347078.0 -133.96838 129866.0 -134.95761 296741.0 -139.00569 506250.0 -141.00273 159056.0 -142.9216 246338.0 -144.91866 470445.0 -145.96834 1843600.0 -146.95738 229861.0 -146.97614 965175.0 -147.96538 1286384.0 -148.97322 400014.0 -149.96245 225706.0 -155.92934 537858.0 -157.92641 531812.0 -159.92339 157520.0 -162.97104 179670.0 -172.96664 1385287.0 -174.9637 858189.0 -176.96086 131355.0 -179.92934 137941.0 -180.93713 12834147.0 -181.94046 970679.0 -182.93413 12281422.0 -183.93747 776387.0 -184.93117 3885810.0 -185.93452 272499.0 -186.92819 359296.0 -215.90608 134866.0 -216.91385 3267066.0 -217.90314 424734.0 -218.91086 4126228.0 -219.91422 304314.0 -220.9079 2064129.0 -221.91126 140613.0 -222.90491 459059.0 - -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: -PRECURSOR_MZ: 281.05078 -NUM PEAKS: 67 -72.98392 346306.0 -74.01507 283863.0 -75.02291 827252.0 -77.03854 521830.0 -78.04638 120533.0 -82.94495 880903.0 -84.98393 1283124.0 -86.981 343059.0 -86.9996 769428.0 -88.99662 143638.0 -93.03351 162118.0 -95.04912 101671.0 -95.95278 318129.0 -97.94984 188959.0 -98.99956 272628.0 -108.96062 2063400.0 -108.98389 202040.0 -110.95764 1817828.0 -110.99954 428181.0 -112.00736 345511.0 -112.95464 433826.0 -112.99654 200756.0 -120.96057 767340.0 -121.96833 230116.0 -122.9576 476719.0 -123.96544 138736.0 -126.99448 167405.0 -128.00226 153590.0 -129.01007 358017.0 -132.96057 325862.0 -133.96841 103966.0 -134.95764 253360.0 -139.00568 578669.0 -141.0027 190310.0 -142.92157 253005.0 -144.91862 383260.0 -144.96039 150685.0 -145.96832 1566089.0 -146.95738 176457.0 -146.97615 1077879.0 -147.96536 1044378.0 -148.97318 611728.0 -149.96242 189060.0 -155.92929 436670.0 -156.93715 136258.0 -157.92636 445280.0 -158.9342 106663.0 -159.9234 123390.0 -162.97105 132617.0 -172.96664 1083530.0 -174.9637 670213.0 -179.92938 105015.0 -180.93712 10068607.0 -181.94046 798400.0 -182.93411 9692896.0 -183.93745 680038.0 -184.93114 3163616.0 -185.93451 205882.0 -186.92819 316104.0 -215.90605 329321.0 -216.91383 2616866.0 -217.90306 588985.0 -218.91086 3429776.0 -219.91414 418581.0 -220.9079 1628241.0 -221.91106 141636.0 -222.90492 363600.0 - -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: -PRECURSOR_MZ: 281.05093 -NUM PEAKS: 64 -72.98393 278143.0 -74.01506 214194.0 -75.02293 518013.0 -77.03854 288799.0 -82.94495 712050.0 -83.9761 81808.0 -84.98393 1053785.0 -86.98099 275758.0 -86.9996 633753.0 -88.9966 125559.0 -95.95277 237072.0 -97.94983 124336.0 -98.99955 187424.0 -108.96062 1616225.0 -110.95763 1228166.0 -110.99952 191925.0 -112.00737 242137.0 -112.95466 285821.0 -112.99653 120468.0 -120.96056 649714.0 -121.96838 177990.0 -122.95759 395447.0 -123.96545 109075.0 -126.9945 130020.0 -128.00226 120090.0 -129.01009 229560.0 -131.08551 86136.0 -132.09331 286660.0 -132.96057 241360.0 -134.9576 175381.0 -139.00566 284244.0 -141.0027 97317.0 -142.92157 225892.0 -144.91859 316056.0 -145.96832 1107286.0 -146.95737 134826.0 -146.9761 690179.0 -147.96533 788565.0 -148.97316 351841.0 -149.04472 106503.0 -149.96242 145401.0 -155.92929 310095.0 -156.93709 89162.0 -157.92638 310487.0 -159.92337 99730.0 -162.97104 103588.0 -172.96663 731409.0 -174.96368 513795.0 -179.92935 90047.0 -180.93712 7675515.0 -181.94044 604221.0 -182.93413 7615834.0 -183.93747 530051.0 -184.93115 2379905.0 -185.93456 150188.0 -186.92816 261535.0 -215.90605 242267.0 -216.91385 2368914.0 -217.90308 446416.0 -218.91084 2981816.0 -219.91418 321257.0 -220.9079 1422470.0 -221.91119 116297.0 -222.90492 315058.0 - -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: -PRECURSOR_MZ: 281.05087 -NUM PEAKS: 66 -72.98395 291741.0 -74.01508 267745.0 -75.02293 645762.0 -77.03857 407601.0 -81.06989 152702.0 -82.94497 673940.0 -84.98395 1035156.0 -86.98101 283576.0 -86.99962 618649.0 -88.99663 125194.0 -91.05424 106450.0 -93.06989 158446.0 -95.08552 100721.0 -95.9528 233464.0 -97.94984 143632.0 -98.99961 194295.0 -105.06988 296837.0 -108.96065 1429628.0 -110.95767 1247905.0 -110.99956 295071.0 -112.00739 221602.0 -112.95469 275146.0 -112.99657 128338.0 -120.96059 716472.0 -121.96841 174392.0 -122.95764 459008.0 -123.96548 95208.0 -126.99451 163314.0 -128.00226 160616.0 -129.0101 267281.0 -132.9606 235371.0 -134.95764 169142.0 -139.00571 368698.0 -141.00276 121188.0 -142.92163 271205.0 -144.91867 401776.0 -144.96043 140369.0 -145.96837 1567280.0 -146.95738 171615.0 -146.97615 700540.0 -147.96539 1041368.0 -148.97316 376093.0 -149.96248 177884.0 -155.92934 407584.0 -157.92642 407006.0 -159.92348 130633.0 -162.97107 132921.0 -172.96669 1120919.0 -174.96374 678249.0 -176.96088 94831.0 -179.92947 145486.0 -180.93716 8989883.0 -181.94051 719388.0 -182.93417 8633910.0 -183.9375 609149.0 -184.9312 2783688.0 -185.93459 191050.0 -186.92824 299606.0 -215.9061 371951.0 -216.9139 1742588.0 -217.90309 565640.0 -218.91093 2216978.0 -219.90021 362516.0 -220.90796 1072220.0 -221.91115 116501.0 -222.90498 216193.0 - -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: -PRECURSOR_MZ: 247.85138 -NUM PEAKS: 52 -73.00726 304979.0 -73.04676 364776.0 -83.9761 512048.0 -88.9566 338761.0 -89.95515 291683.0 -94.96823 264956.0 -95.97608 393485.0 -105.9371 341048.0 -106.93564 482397.0 -107.97605 3027434.0 -108.97946 331676.0 -109.97312 1002613.0 -117.93704 980587.0 -119.9341 638600.0 -123.92545 374543.0 -124.92394 502738.0 -125.92247 345898.0 -130.94487 272813.0 -141.93704 1531404.0 -142.94487 2193958.0 -143.93408 1129393.0 -144.94188 1369258.0 -158.93973 314515.0 -166.92145 483781.0 -168.91855 400213.0 -176.90579 1314124.0 -177.91357 1846280.0 -178.9028 1333999.0 -179.9106 1770860.0 -180.89984 516547.0 -181.90764 582234.0 -195.92409 324503.0 -197.92116 242608.0 -212.88248 2178814.0 -213.87181 480949.0 -214.87953 2892730.0 -215.88255 382112.0 -216.87657 1383853.0 -218.87372 314371.0 -240.88866 2019893.0 -242.88576 2530689.0 -244.88281 1256784.0 -246.8799 262926.0 -247.85138 14920448.0 -248.85472 985790.0 -249.84834 23894644.0 -250.8517 1550090.0 -251.84531 15203124.0 -252.84865 896086.0 -253.84238 4936534.0 -254.84575 305542.0 -255.83942 769271.0 - -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: -PRECURSOR_MZ: 281.81253 -NUM PEAKS: 50 -70.96829 270855.0 -71.08552 382184.0 -75.02605 1021127.0 -87.04404 610367.0 -88.45273 156594.0 -89.03851 155843.0 -94.96831 460754.0 -96.98398 331128.0 -105.93717 655143.0 -106.93568 804273.0 -107.93418 431393.0 -117.9371 752050.0 -119.93417 461349.0 -129.9371 239527.0 -131.93419 184843.0 -140.90594 464817.0 -141.9371 3602775.0 -142.90298 778037.0 -143.93411 2203985.0 -144.93742 252052.0 -145.93115 332172.0 -164.90585 200069.0 -166.90286 191535.0 -176.90585 1560908.0 -178.90289 1562723.0 -180.89992 497093.0 -197.13231 210614.0 -211.87474 2434128.0 -213.87176 3006915.0 -214.87502 194827.0 -215.86882 1516281.0 -217.86581 327010.0 -246.84361 2669540.0 -248.84064 4360202.0 -249.84308 271439.0 -250.83769 2734454.0 -252.8347 890719.0 -274.84982 224693.0 -276.84674 342538.0 -278.84402 236546.0 -281.81253 7820156.0 -282.81589 506675.0 -283.80948 15203980.0 -284.81287 989666.0 -285.80646 12114351.0 -286.80984 798560.0 -287.8035 5219412.0 -288.80692 310973.0 -289.80057 1266524.0 -291.79761 166467.0 - -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: -PRECURSOR_MZ: 315.93729 -NUM PEAKS: 53 -74.01511 394944.0 -75.02295 444058.0 -86.01511 178602.0 -87.02296 949146.0 -88.03078 337780.0 -98.01513 347713.0 -99.02296 498410.0 -105.01131 1108692.0 -105.51301 175727.0 -106.00983 330483.0 -109.99178 325102.0 -110.99029 245844.0 -121.99178 507204.0 -122.99959 636034.0 -123.99815 218896.0 -125.03858 171452.0 -137.03854 208042.0 -139.98009 224579.0 -140.97861 232773.0 -149.03854 338464.0 -150.04634 514923.0 -163.05415 312895.0 -169.96837 260238.0 -171.96541 191752.0 -174.04633 1201023.0 -175.05405 981373.0 -176.0619 4273755.0 -177.06526 617277.0 -193.06473 292976.0 -199.03076 178828.0 -210.02303 1979445.0 -211.0309 597332.0 -212.02004 633392.0 -213.02798 194279.0 -244.99204 292362.0 -245.99974 16682564.0 -247.00301 2590782.0 -247.99667 10858925.0 -248.99998 1604505.0 -249.99373 1826956.0 -250.99702 254898.0 -279.96072 392015.0 -280.96878 833549.0 -281.95779 408405.0 -282.96579 791907.0 -284.96292 237202.0 -315.93729 2722342.0 -316.94058 387267.0 -317.9343 3443356.0 -318.93765 500840.0 -319.9313 1639326.0 -320.93466 240583.0 -321.92834 344672.0 - -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: -PRECURSOR_MZ: 301.05832 -NUM PEAKS: 45 -73.04679 131354.0 -74.01508 294517.0 -75.02293 644146.0 -81.52684 168585.0 -87.02294 253354.0 -88.03076 502348.0 -96.03378 185607.0 -98.01511 114628.0 -99.02293 163054.0 -102.0464 235660.0 -136.00738 306702.0 -137.01518 190389.0 -138.00444 170033.0 -139.05411 210713.0 -149.04478 232713.0 -151.05408 141817.0 -152.06187 171356.0 -163.05412 752376.0 -164.06189 715588.0 -165.06973 6513828.0 -166.0731 892465.0 -174.04626 200568.0 -176.0619 1447570.0 -177.06973 574752.0 -178.07753 817903.0 -179.08101 167836.0 -199.03073 3164483.0 -200.0386 2224420.0 -201.02777 1337845.0 -202.03563 809119.0 -203.039 130910.0 -212.03862 1373955.0 -213.04192 258939.0 -214.03564 441187.0 -225.04282 242563.0 -227.03664 199273.0 -235.00748 11147123.0 -236.01079 1229978.0 -237.00444 7034778.0 -238.00777 782476.0 -239.00148 1067891.0 -239.09473 170807.0 -245.99968 129434.0 -247.99655 148575.0 -299.06155 178785.0 - -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: -PRECURSOR_MZ: 321.92813 -NUM PEAKS: 66 -74.01512 136353.0 -75.02296 246773.0 -81.52686 99307.0 -87.02296 170598.0 -88.03078 237326.0 -95.08556 54098.0 -96.03386 84142.0 -98.01511 73628.0 -99.02293 133347.0 -105.01132 139916.0 -106.00983 68583.0 -122.99962 112294.0 -136.00743 264563.0 -137.03857 91407.0 -138.00446 122629.0 -139.0542 70798.0 -149.0448 101467.0 -150.04646 108714.0 -151.05409 63349.0 -162.04633 55993.0 -163.05417 408080.0 -164.06194 426916.0 -165.06979 2990469.0 -166.07317 423620.0 -169.96838 74595.0 -170.97615 83307.0 -171.96542 60952.0 -172.97319 85674.0 -174.04628 144912.0 -175.05412 119578.0 -176.06195 806894.0 -177.06525 219859.0 -178.07756 124331.0 -193.0648 55929.0 -199.03081 961054.0 -200.03867 842271.0 -201.02788 433569.0 -202.03577 280363.0 -203.0389 58632.0 -210.02304 143105.0 -211.03131 74063.0 -211.06042 88326.0 -212.0387 982343.0 -213.04192 164529.0 -214.03571 299552.0 -232.992 56981.0 -235.00755 5386767.0 -236.01086 745878.0 -237.00452 3435183.0 -238.00786 476798.0 -239.00159 583055.0 -240.00508 74517.0 -245.9997 865812.0 -247.00273 174524.0 -247.99672 583312.0 -248.99971 114885.0 -249.99384 103538.0 -280.96875 119520.0 -281.97662 202429.0 -282.96576 137895.0 -283.97366 175790.0 -284.9628 60788.0 -285.97092 53943.0 -315.93722 135226.0 -317.93433 160217.0 -319.9313 74795.0 - -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: -PRECURSOR_MZ: 319.89587 -NUM PEAKS: 66 -70.07767 2036.0 -77.03859 6958.0 -82.07768 3058.0 -83.97614 6197.0 -84.98395 11067.0 -92.06209 4710.0 -96.98401 13512.0 -97.98249 7298.0 -99.0227 4665.0 -104.06208 6710.0 -105.06992 5648.0 -106.07769 2621.0 -109.10122 2898.0 -112.97882 2565.0 -114.97585 3986.0 -115.05426 5949.0 -121.0647 23604.0 -124.03071 3694.0 -131.08556 4713.0 -146.07253 2568.0 -150.04442 6189.0 -157.10101 2073.0 -157.99173 5469.0 -159.94757 9133.0 -160.94627 7867.0 -166.07744 4011.0 -167.05536 4300.0 -169.03456 3674.0 -173.13238 2633.0 -184.08829 6706.0 -192.98012 2529.0 -193.96837 54233.0 -194.9959 2409.0 -195.96542 39275.0 -196.97511 4054.0 -197.13187 2283.0 -207.03224 3611.0 -207.10199 3165.0 -208.03175 2517.0 -220.95566 2357.0 -225.04289 13755.0 -227.92934 4071.0 -228.93707 5130.0 -230.93425 12714.0 -230.9808 2425.0 -239.17924 2598.0 -256.93222 52443.0 -257.93555 8501.0 -258.92932 44747.0 -260.9263 32075.0 -262.92346 2084.0 -268.97861 2141.0 -282.05096 2501.0 -283.03036 2806.0 -284.92712 22368.0 -286.92426 21218.0 -288.92075 6964.0 -319.89587 68609.0 -320.89963 19553.0 -321.89291 201528.0 -322.89581 15220.0 -323.88989 78287.0 -324.89316 4390.0 -325.88702 5397.0 -356.07016 17772.0 -400.98398 2025.0 - -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: -PRECURSOR_MZ: 255.96072 -NUM PEAKS: 40 -74.01511 362321.0 -75.02294 807502.0 -85.00729 127419.0 -86.01508 162282.0 -87.02295 136960.0 -92.00346 162225.0 -93.01131 624346.0 -94.00983 177287.0 -98.01511 348515.0 -99.02292 371828.0 -109.99179 509319.0 -110.99031 437917.0 -122.01505 173550.0 -123.02289 264199.0 -124.03074 121914.0 -125.03858 164032.0 -149.03853 339675.0 -150.04633 2123600.0 -151.05411 1159387.0 -152.05743 136887.0 -160.00731 174886.0 -169.0647 381472.0 -179.06027 251090.0 -184.00728 147058.0 -185.01515 189170.0 -186.02295 7140482.0 -187.02626 968763.0 -188.01996 2351637.0 -189.0233 237938.0 -219.98402 467887.0 -220.99208 328157.0 -221.98102 380332.0 -222.98904 230166.0 -255.96072 10793160.0 -256.96405 1401491.0 -257.9577 10422625.0 -258.96109 1264260.0 -259.95474 3346546.0 -260.95807 411088.0 -261.95181 365239.0 - -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: -PRECURSOR_MZ: 323.88284 -NUM PEAKS: 81 -73.00732 49115.0 -73.04685 53340.0 -73.51125 59996.0 -74.01511 165272.0 -75.02298 48845.0 -85.00733 94807.0 -86.01511 78988.0 -91.49956 51376.0 -92.0035 259166.0 -92.5052 52327.0 -93.00208 85932.0 -96.98405 71619.0 -98.01518 260689.0 -99.02298 131533.0 -107.9762 83899.0 -108.98404 404978.0 -109.98254 309832.0 -110.98106 104312.0 -119.99942 47711.0 -121.00726 59211.0 -122.01511 204103.0 -123.02295 133375.0 -126.97234 511145.0 -127.97086 576667.0 -128.4725 63082.0 -128.96938 164455.0 -131.9762 63983.0 -137.03868 49392.0 -143.95284 77054.0 -144.45683 45391.0 -144.95134 157259.0 -145.45546 54036.0 -146.01509 188732.0 -147.02287 185153.0 -148.03073 179377.0 -149.03859 224942.0 -157.99167 61544.0 -161.94116 68060.0 -162.93964 75797.0 -163.9382 67183.0 -181.99173 80837.0 -182.99957 204808.0 -184.00738 1189237.0 -184.9966 49662.0 -185.01071 197139.0 -186.0044 413810.0 -187.00778 48114.0 -193.96841 54801.0 -205.92654 60721.0 -217.96851 416228.0 -218.97646 315808.0 -219.96552 305748.0 -220.97353 187740.0 -221.96256 73169.0 -236.98686 72373.0 -238.98399 48982.0 -246.9825 79209.0 -253.94518 3888313.0 -254.94844 421478.0 -255.94218 3700773.0 -256.9455 395366.0 -257.93924 1194810.0 -258.9426 90453.0 -259.93628 133179.0 -287.90637 54496.0 -288.91412 1152832.0 -289.91681 180443.0 -290.91113 1581260.0 -291.91388 164712.0 -292.9082 700410.0 -293.91098 62132.0 -294.90521 164324.0 -323.88284 2519352.0 -324.8862 253157.0 -325.87982 4484672.0 -326.88315 453855.0 -327.8768 2812167.0 -328.88016 331733.0 -329.87387 899687.0 -330.87717 113344.0 -331.87085 152004.0 - -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: -PRECURSOR_MZ: 323.88257 -NUM PEAKS: 58 -74.01506 121761.0 -85.00724 50108.0 -86.01505 74621.0 -92.00343 189857.0 -93.00198 69927.0 -98.01509 182582.0 -99.02291 88572.0 -107.97611 56733.0 -108.98394 260170.0 -109.98245 208258.0 -122.015 124258.0 -123.0228 88868.0 -126.97224 372193.0 -127.47389 58260.0 -127.97074 327513.0 -128.96925 78844.0 -132.98389 52453.0 -143.95276 68973.0 -144.9512 101142.0 -146.01497 87971.0 -147.0228 119807.0 -148.03061 117157.0 -149.03848 150431.0 -162.93951 64638.0 -181.99155 57645.0 -182.99936 127651.0 -184.00722 833968.0 -185.01054 166521.0 -186.00423 268578.0 -203.92932 79849.0 -205.92633 77316.0 -217.96829 343836.0 -218.97614 174083.0 -219.96532 244678.0 -220.97337 115430.0 -221.96231 54197.0 -236.98679 89669.0 -246.98233 69443.0 -253.94498 2202976.0 -254.94827 311280.0 -255.94197 1979242.0 -256.94528 280347.0 -257.93903 611890.0 -258.94235 83724.0 -259.93622 52433.0 -287.90594 47028.0 -289.90302 131453.0 -290.91144 53359.0 -291.91907 91471.0 -323.88257 2916298.0 -324.88596 383362.0 -325.87955 4664260.0 -326.88287 585781.0 -327.87649 2744785.0 -328.87982 371195.0 -329.87357 928666.0 -330.8768 124664.0 -331.87054 133304.0 - -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: -PRECURSOR_MZ: 357.84372 -NUM PEAKS: 94 -73.04677 37322.0 -74.01508 72012.0 -83.97615 65446.0 -85.00729 78595.0 -86.01507 66445.0 -90.49171 37211.0 -91.05424 37488.0 -91.49025 34765.0 -98.01511 172025.0 -107.97614 49246.0 -108.48 59586.0 -108.98397 318358.0 -109.47859 71962.0 -109.98247 259236.0 -119.97612 55278.0 -120.98383 37309.0 -121.00719 64004.0 -122.01503 147119.0 -123.02286 50120.0 -125.96446 166625.0 -126.96297 137117.0 -127.96152 53454.0 -131.97612 90947.0 -132.98392 99028.0 -137.03859 34213.0 -143.95274 477648.0 -144.45442 39984.0 -144.95125 623040.0 -144.98379 36440.0 -145.45291 63006.0 -145.94977 266997.0 -146.015 149023.0 -146.45143 35546.0 -146.94829 47659.0 -147.02281 93557.0 -148.03059 101898.0 -149.04475 43584.0 -156.98378 37056.0 -157.99165 61243.0 -161.43738 36083.0 -161.93176 63881.0 -162.43587 58508.0 -170.99942 34702.0 -179.92001 102524.0 -180.91856 121919.0 -180.96053 40100.0 -181.91713 37788.0 -181.99161 246728.0 -182.9994 191896.0 -183.98871 96091.0 -184.99641 39095.0 -203.92938 41978.0 -204.91838 34124.0 -215.95274 40255.0 -216.96054 91272.0 -217.96837 1054255.0 -218.97166 204929.0 -219.96539 671639.0 -220.96874 80982.0 -221.96242 111605.0 -225.0428 37277.0 -227.92924 48760.0 -229.92635 43381.0 -237.89034 38952.0 -239.8875 62659.0 -251.92935 229459.0 -252.93759 212847.0 -253.92645 220901.0 -254.93457 204139.0 -256.93176 63527.0 -287.9061 2293216.0 -288.90939 308496.0 -289.90311 2906178.0 -290.90637 378323.0 -291.90015 1211029.0 -292.90338 182757.0 -293.89722 304835.0 -294.90036 38263.0 -322.87479 486244.0 -323.87903 84400.0 -324.87183 781733.0 -325.87616 58304.0 -326.86887 491506.0 -327.87302 57032.0 -328.86588 149591.0 -357.84372 1755078.0 -358.84705 227966.0 -359.84067 3308778.0 -360.84402 427879.0 -361.83768 2589457.0 -362.8411 338154.0 -363.83466 1091533.0 -364.83798 147240.0 -365.8316 254076.0 - -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 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566478.0 -323.87881 99462.0 -324.87186 932705.0 -325.87595 121902.0 -326.8689 579577.0 -327.87176 72427.0 -328.86597 185670.0 -330.86307 28803.0 -357.84375 1294426.0 -358.84711 162895.0 -359.84073 2498988.0 -360.84415 310415.0 -361.83774 1928409.0 -362.8411 245951.0 -363.83472 820674.0 -364.83807 103641.0 -365.8316 195654.0 - -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: -PRECURSOR_MZ: 391.80481 -NUM PEAKS: 122 -73.00728 35826.0 -73.0468 39971.0 -74.01507 30362.0 -83.97613 42210.0 -85.00726 39218.0 -86.01507 36870.0 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-179.97597 100996.0 -180.41473 45014.0 -180.98386 75325.0 -181.99155 179822.0 -182.99496 33027.0 -191.95273 42602.0 -193.94974 25912.0 -195.9019 31066.0 -196.90054 74280.0 -197.89903 56754.0 -198.89754 38073.0 -203.92952 26883.0 -204.96051 26554.0 -206.9763 20614.0 -214.92139 24094.0 -215.95273 137657.0 -216.96066 114687.0 -217.94974 119056.0 -218.95775 78085.0 -219.94693 30079.0 -237.8904 20626.0 -251.92937 726661.0 -252.93256 139554.0 -253.92639 717337.0 -254.92966 96889.0 -255.92346 195870.0 -256.92676 31453.0 -261.89026 21240.0 -263.88751 32346.0 -285.89047 103154.0 -286.89841 153754.0 -287.88745 151855.0 -288.89545 191413.0 -289.88464 85894.0 -290.89255 94385.0 -291.90131 37011.0 -321.86694 1209727.0 -322.87012 160656.0 -323.86392 1933824.0 -324.8671 247500.0 -325.86096 1138098.0 -326.8641 153575.0 -327.85797 360189.0 -328.86121 50951.0 -329.85492 25574.0 -356.83578 309802.0 -357.84088 47489.0 -358.83282 517099.0 -359.83777 90974.0 -360.82986 440087.0 -361.83398 69329.0 -362.82694 180250.0 -363.83026 22548.0 -364.82376 28817.0 -391.80481 803866.0 -392.80817 104528.0 -393.80167 1690056.0 -394.80502 232676.0 -395.79871 1517478.0 -396.80212 216255.0 -397.79572 817244.0 -398.79916 119227.0 -399.79269 220494.0 - -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: -PRECURSOR_MZ: 289.92169 -NUM PEAKS: 70 -72.98392 71693.0 -73.0468 80242.0 -74.01507 336544.0 -75.02293 367713.0 -85.00728 138714.0 -86.01507 161851.0 -87.0229 93097.0 -92.00343 567988.0 -92.50509 85530.0 -93.00199 198648.0 -96.98392 115879.0 -98.01507 404479.0 -99.02289 308638.0 -106.51041 78043.0 -108.98396 201972.0 -109.99176 853173.0 -110.49343 97244.0 -110.99026 579734.0 -111.98881 85321.0 -122.01504 252879.0 -123.02286 360572.0 -124.0307 133618.0 -126.97225 267640.0 -127.47623 73300.0 -127.97077 254758.0 -128.4747 72290.0 -128.96934 80746.0 -135.02289 83372.0 -144.96051 112378.0 -145.95906 116038.0 -146.01498 100325.0 -146.99942 129562.0 -147.02281 222398.0 -148.03059 135381.0 -149.03848 557144.0 -150.04626 1694279.0 -151.04958 235049.0 -158.99947 82437.0 -160.00728 74173.0 -169.96825 89886.0 -184.00725 795416.0 -185.01506 544444.0 -186.00429 337156.0 -187.01213 154308.0 -193.96826 82187.0 -203.02562 305147.0 -205.02272 95630.0 -213.02127 202593.0 -219.98395 7135788.0 -220.98724 927331.0 -221.98093 4612360.0 -222.98428 591045.0 -223.97798 763507.0 -224.98137 92759.0 -253.94502 129445.0 -254.95282 3046484.0 -255.95593 477836.0 -256.94983 2943332.0 -257.95288 384284.0 -258.94696 913976.0 -259.94989 106619.0 -260.94409 100056.0 -289.92169 4850866.0 -290.92505 625450.0 -291.91867 6226534.0 -292.92203 807667.0 -293.91571 2993889.0 -294.91898 378662.0 -295.91266 648459.0 -296.91586 79360.0 - -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: -PRECURSOR_MZ: 289.92172 -NUM PEAKS: 61 -74.01507 168854.0 -75.02292 192552.0 -85.00725 77142.0 -86.01504 81705.0 -87.02292 61389.0 -92.00343 345697.0 -93.00201 111447.0 -96.98399 67706.0 -98.01508 239063.0 -99.02291 155481.0 -108.98396 127841.0 -109.99177 414078.0 -110.99027 278224.0 -111.02286 62866.0 -121.02834 84986.0 -122.01504 148529.0 -123.02286 210108.0 -124.03072 54174.0 -126.97225 181145.0 -127.47397 57521.0 -127.97076 165187.0 -128.9693 58802.0 -146.015 98418.0 -147.0228 89928.0 -147.06548 86753.0 -148.03066 69753.0 -149.02322 1010868.0 -150.04628 971692.0 -151.04956 137323.0 -160.0072 56012.0 -177.09088 57300.0 -182.99928 55799.0 -184.00726 527912.0 -185.01514 327636.0 -186.00426 222024.0 -187.01215 91797.0 -193.9682 60086.0 -203.02564 159382.0 -205.02277 57946.0 -205.08565 57595.0 -213.02129 110882.0 -218.97629 61407.0 -219.98398 3719134.0 -220.98724 579427.0 -221.98097 2286110.0 -222.98425 322337.0 -223.97798 390997.0 -253.94499 148375.0 -254.95299 329668.0 -255.94209 187557.0 -256.94998 349915.0 -257.9393 94393.0 -258.94702 103314.0 -289.92172 4329966.0 -290.92511 612410.0 -291.9187 5407150.0 -292.92203 783945.0 -293.91571 2553950.0 -294.91888 377218.0 -295.91263 535235.0 -296.91598 73875.0 - -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: -PRECURSOR_MZ: 289.92172 -NUM PEAKS: 51 -74.01507 4419034.0 -75.02293 6029389.0 -85.00727 2330167.0 -86.01507 2539083.0 -92.00343 10022139.0 -93.00198 3206603.0 -98.01509 7002333.0 -99.02289 5541008.0 -108.98393 1858136.0 -109.99176 9472445.0 -110.99026 7249389.0 -122.01502 2568782.0 -123.02285 6152980.0 -126.97224 4695100.0 -127.47616 1590950.0 -127.97076 4936486.0 -128.47467 1699812.0 -144.9839 1557854.0 -146.01492 1600908.0 -146.99951 1744582.0 -147.0228 3618044.0 -148.03066 2657064.0 -149.03845 9980351.0 -150.04626 28800946.0 -151.04962 2782250.0 -169.96837 1575990.0 -184.00726 15267581.0 -185.01498 10438484.0 -186.0043 6247950.0 -187.01201 3361732.0 -203.02566 2998792.0 -219.98396 114490120.0 -220.98727 15845796.0 -221.98094 75084184.0 -222.98424 10050279.0 -223.97798 12443963.0 -224.98134 1557077.0 -253.94496 3163522.0 -254.9529 17607464.0 -255.94205 5443356.0 -256.94998 17173664.0 -257.95276 3018352.0 -258.94696 5393340.0 -289.92172 122066280.0 -290.92508 15353658.0 -291.9187 154295952.0 -292.92203 20451212.0 -293.91568 61936836.0 -294.91894 9001801.0 -295.91263 11631765.0 -296.91598 1904012.0 - -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: -PRECURSOR_MZ: 323.88272 -NUM PEAKS: 89 -73.00729 1413012.0 -73.5112 828937.0 -74.0151 2308691.0 -75.02293 862082.0 -83.97614 948542.0 -85.00729 1343116.0 -86.01511 1285818.0 -91.49956 828504.0 -92.00346 4153861.0 -92.50514 619015.0 -93.00204 1172871.0 -96.98399 1005127.0 -98.01511 3613357.0 -99.02293 1828363.0 -107.97612 1159370.0 -108.98399 5734263.0 -109.48568 742034.0 -109.98249 4221164.0 -110.981 1390199.0 -119.97619 789206.0 -120.98395 882507.0 -122.01507 3084588.0 -123.02289 2629704.0 -124.03074 616613.0 -126.97229 8263970.0 -127.47397 1095289.0 -127.9708 8049811.0 -128.47246 890525.0 -128.96932 2529931.0 -131.97607 880075.0 -132.98396 1166189.0 -134.01502 785739.0 -134.981 694237.0 -137.03859 789862.0 -143.95277 1944843.0 -144.45679 667913.0 -144.95129 2619597.0 -145.45532 834756.0 -145.94984 1074221.0 -146.01508 3121011.0 -147.02284 2908670.0 -148.03067 2710110.0 -149.0385 3709466.0 -157.99167 883768.0 -158.9995 623553.0 -162.93959 939836.0 -163.93811 645968.0 -181.99165 1207834.0 -182.99951 3261786.0 -184.00729 18871096.0 -185.01062 3407926.0 -186.00435 6227024.0 -187.00768 727016.0 -193.96832 875071.0 -205.92641 584848.0 -217.96838 6022010.0 -218.9764 5208298.0 -219.96542 4627166.0 -220.97346 3082795.0 -221.96242 1099147.0 -222.97046 618837.0 -236.98692 1136109.0 -238.98372 682602.0 -246.98245 1204291.0 -248.97952 815047.0 -253.94508 57280164.0 -254.94836 7761293.0 -255.94206 55440044.0 -256.9454 7009622.0 -257.93912 17478932.0 -258.94244 2150148.0 -259.93622 2007112.0 -287.90591 785468.0 -288.914 23386100.0 -289.9169 3832980.0 -290.91101 29685224.0 -291.91394 4005193.0 -292.90805 14183492.0 -293.9111 1775306.0 -294.90497 2984590.0 -323.88272 35021692.0 -324.88605 4293714.0 -325.87967 55625832.0 -326.883 7154100.0 -327.87665 34696428.0 -328.87997 4499654.0 -329.87372 11441034.0 -330.87711 1418243.0 -331.87076 1811195.0 - -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: -PRECURSOR_MZ: 323.88266 -NUM PEAKS: 58 -74.01507 1480924.0 -75.02294 969196.0 -85.00728 921775.0 -86.01508 788128.0 -92.00344 3230023.0 -93.00199 968051.0 -98.01511 2377935.0 -99.0229 1229602.0 -107.97609 1234356.0 -108.98396 4200307.0 -109.98248 3404975.0 -122.01504 2039627.0 -123.02287 1803384.0 -126.97226 5951016.0 -127.97076 5522212.0 -128.47243 704096.0 -128.96927 1830038.0 -131.97609 1113315.0 -132.9839 900849.0 -143.95276 2042551.0 -144.95128 2883706.0 -145.94977 1107744.0 -146.01503 2175366.0 -147.0228 1674502.0 -148.03064 1605556.0 -149.0385 3296970.0 -182.99945 2475054.0 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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: 323.88278 -NUM PEAKS: 59 -73.00732 876875.0 -74.01511 2011304.0 -83.97617 860068.0 -85.00729 1040532.0 -86.0151 1022134.0 -92.00346 3116206.0 -93.00201 1008347.0 -98.01513 2732094.0 -99.02295 1703694.0 -107.97613 934995.0 -108.98399 4744768.0 -109.9825 3377600.0 -110.98101 1075884.0 -122.0151 1821010.0 -123.02293 1686068.0 -126.9723 6111749.0 -127.47396 862206.0 -127.97081 5795984.0 -128.96933 1829834.0 -132.98396 949485.0 -143.95281 1700985.0 -144.95132 2217990.0 -145.94981 882647.0 -146.01504 1415864.0 -147.02287 1890160.0 -148.03068 1831282.0 -149.03856 2685573.0 -162.93965 883833.0 -181.99164 899784.0 -182.99953 2628383.0 -184.00734 13264301.0 -185.01067 2448793.0 -186.00436 4226800.0 -217.96843 5755302.0 -218.97649 3884486.0 -219.96545 4241614.0 -220.97359 2342590.0 -221.96252 1004010.0 -236.98683 1022114.0 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991955.0 -203.92941 801798.0 -205.92648 847739.0 -215.9528 576653.0 -216.96071 1801653.0 -217.96841 15290175.0 -218.95776 1132590.0 -218.97171 3016501.0 -219.96544 9521972.0 -220.96875 1373041.0 -221.96251 1576848.0 -227.92937 662560.0 -229.92647 597331.0 -251.92946 3722046.0 -252.93759 3722838.0 -253.92647 4167814.0 -254.9346 3586176.0 -255.92349 1614014.0 -256.9317 1169147.0 -287.90616 31820882.0 -288.90948 4399560.0 -289.90314 40485136.0 -290.90652 5437886.0 -291.90018 19605134.0 -292.9035 2509861.0 -293.89728 4191456.0 -322.87485 2923034.0 -323.86426 1060358.0 -324.87192 4496002.0 -325.88031 1103428.0 -326.86893 2946534.0 -328.86588 924025.0 -357.84381 29869508.0 -358.84717 3866049.0 -359.84076 57028544.0 -360.84412 7236262.0 -361.83771 44783812.0 -362.84116 5676280.0 -363.83475 18634246.0 -364.83789 2427742.0 -365.8316 4302496.0 -366.83496 572278.0 - -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: -PRECURSOR_MZ: 357.84369 -NUM PEAKS: 104 -73.00728 251454.0 -74.01508 366070.0 -75.02293 367961.0 -83.97616 294491.0 -85.00725 418892.0 -91.49953 283128.0 -97.00732 392521.0 -98.01509 281507.0 -99.0229 311640.0 -107.97608 369111.0 -108.98394 2181578.0 -109.48558 387763.0 -109.98245 1440639.0 -117.93705 337337.0 -119.9761 662423.0 -121.00717 360073.0 -122.01502 771255.0 -125.96442 1266073.0 -126.4661 469269.0 -126.96294 1219177.0 -127.46696 284794.0 -127.96144 370956.0 -130.94495 291081.0 -131.97609 1442170.0 -132.98392 280461.0 -133.97316 427863.0 -137.03851 291538.0 -140.90581 244690.0 -141.93709 752446.0 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15321887.0 -288.90939 2391700.0 -289.90305 19137548.0 -290.9064 2805571.0 -291.90012 8967636.0 -292.90341 1243676.0 -293.89719 1968694.0 -294.90045 260167.0 -321.86688 456940.0 -322.87491 830664.0 -323.86408 1063280.0 -324.87186 1337288.0 -325.87997 909981.0 -326.8689 909766.0 -327.87738 399537.0 -328.86572 300288.0 -357.84369 12992713.0 -358.84708 1856743.0 -359.84064 23564186.0 -360.84399 3399987.0 -361.83758 18467184.0 -362.841 2580178.0 -363.8346 7369355.0 -364.83792 1125528.0 -365.83151 1612944.0 -366.83478 258171.0 - -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: -PRECURSOR_MZ: 357.84381 -NUM PEAKS: 97 -73.00728 2001439.0 -73.5112 888113.0 -74.0151 1842665.0 -83.97616 1526535.0 -85.00728 1628015.0 -86.01511 1366227.0 -90.49174 1248544.0 -90.99564 830658.0 -91.49023 894521.0 -97.00726 917867.0 -98.01511 3617165.0 -99.02293 870585.0 -107.9761 2254180.0 -108.48005 1358138.0 -108.984 7655590.0 -109.4786 1433628.0 -109.98252 5312850.0 -110.981 1364056.0 -119.97611 1175901.0 -121.00717 1206170.0 -122.01506 3341147.0 -123.0229 1207866.0 -125.96448 4264626.0 -126.963 3894158.0 -127.96148 1312804.0 -131.97615 2122677.0 -132.98395 2094210.0 -133.97311 1194141.0 -134.981 1058660.0 -143.95281 9675491.0 -144.45444 1069360.0 -144.95131 12390048.0 -145.45296 1478164.0 -145.9498 9017158.0 -146.01502 3783948.0 -146.94832 1226440.0 -147.02284 4203972.0 -148.03068 2326924.0 -155.97601 847179.0 -156.98384 888677.0 -157.99176 1209532.0 -160.9332 1034838.0 -161.43747 884724.0 -161.93181 1728172.0 -162.4357 1288316.0 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-362.8411 8307757.0 -363.83472 27444266.0 -364.83804 3473612.0 -365.83157 6450292.0 - -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: -PRECURSOR_MZ: 357.84372 -NUM PEAKS: 64 -73.00726 154588.0 -73.51115 91322.0 -74.01509 134361.0 -83.97617 98881.0 -85.00727 170146.0 -86.01511 102755.0 -90.49174 89333.0 -98.01509 225434.0 -107.9761 167810.0 -108.98396 759054.0 -109.47864 122336.0 -109.98246 518143.0 -110.98093 103489.0 -122.01506 144111.0 -125.96446 384918.0 -126.96297 218407.0 -127.9615 97388.0 -132.98395 173538.0 -133.97313 114920.0 -134.98091 80850.0 -143.95276 815390.0 -144.95126 946592.0 -145.45296 135219.0 -145.94977 711756.0 -146.01497 302571.0 -146.94824 145203.0 -147.02278 427874.0 -148.03062 155194.0 -155.976 94804.0 -156.98393 95909.0 -161.93175 198254.0 -179.92004 163013.0 -180.91862 247130.0 -180.98372 123165.0 -181.99158 243818.0 -182.9994 485271.0 -215.95264 95630.0 -216.96062 199742.0 -217.96837 1874667.0 -219.96538 1460507.0 -221.96242 234049.0 -227.92929 97301.0 -251.9294 481983.0 -252.93759 283269.0 -253.92644 248543.0 -254.93457 392285.0 -255.9236 147868.0 -256.93167 91341.0 -287.9061 4360092.0 -289.90308 5085083.0 -291.90015 2231100.0 -292.90344 100469.0 -293.89719 614535.0 -324.87192 131577.0 -326.86899 86336.0 -357.84372 3741015.0 -358.84705 137305.0 -359.8407 7998616.0 -360.84406 219766.0 -361.83765 6181728.0 -362.84106 418871.0 -363.83469 2647986.0 -364.83792 132998.0 -365.8316 613472.0 - -NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2504.6 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-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: -PRECURSOR_MZ: 326.96612 -NUM PEAKS: 59 -76.03077 6235.0 -77.0386 12240.0 -78.04644 15050.0 -79.05426 82590.0 -80.05761 11321.0 -81.06992 335579.0 -82.07323 21731.0 -83.04916 29385.0 -89.03862 15634.0 -91.05428 124019.0 -92.06211 14026.0 -93.06996 23327.0 -94.04138 10329.0 -95.08557 69865.0 -102.04643 12473.0 -103.05426 8861.0 -104.06209 7170.0 -105.06993 16792.0 -107.08557 19992.0 -109.10123 7041.0 -110.10907 13938.0 -115.05426 157655.0 -116.05762 25247.0 -117.06988 27691.0 -119.08554 11783.0 -121.06481 8628.0 -121.10121 29752.0 -123.11682 327467.0 -124.12019 31329.0 -126.0463 7522.0 -127.05415 17997.0 -128.06206 570465.0 -129.06545 101824.0 -139.05429 12926.0 -141.06987 120877.0 -142.07777 39941.0 -143.08553 382121.0 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-79.05423 3114.0 -80.06206 11895.0 -80.91577 6056.0 -82.07771 7123.0 -83.08552 6697.0 -91.05425 15744.0 -93.06992 14017.0 -93.94128 3024.0 -95.08553 9494.0 -105.06993 12040.0 -106.04131 2863.0 -107.04915 18566.0 -108.05692 11930.0 -109.10126 5001.0 -121.06472 7453.0 -123.1168 10641.0 -128.06204 3733.0 -135.04404 32272.0 -153.06984 2976.0 -155.08527 4164.0 -164.07051 278034.0 -165.07387 29044.0 -167.05531 3470.0 -183.08028 15423.0 -211.00819 4021.0 -211.06033 5791.0 -225.04283 13760.0 -225.11238 4767.0 -226.04178 4429.0 -227.0221 5511.0 -229.00142 4649.0 -239.09482 2864.0 -265.01965 3277.0 -266.99908 6288.0 -281.05106 3075.0 -282.05084 3896.0 -359.02835 3395.0 -360.02795 3051.0 - -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: -PRECURSOR_MZ: 327.03525 -NUM PEAKS: 22 -77.0386 85960.0 -79.05426 185780.0 -80.06209 39322.0 -81.06992 238572.0 -82.07327 18511.0 -91.05428 70720.0 -93.06995 81922.0 -94.04137 19517.0 -95.08556 74522.0 -105.06994 26822.0 -107.04917 218032.0 -108.05698 47704.0 -120.0808 17837.0 -121.10122 38092.0 -123.11681 214163.0 -124.12022 18323.0 -135.04407 149140.0 -136.0394 27262.0 -164.07054 1199881.0 -165.07394 163046.0 -167.0855 14565.0 -182.10455 14693.0 - -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: -PRECURSOR_MZ: 355.06982 -NUM PEAKS: 21 -77.03857 56682.0 -91.05428 100368.0 -115.05423 122107.0 -127.03537 55190.0 -139.05417 57087.0 -141.05103 322726.0 -152.062 292204.0 -153.06981 394468.0 -154.07318 73353.0 -164.062 117682.0 -165.06984 3238298.0 -166.07752 3989494.0 -167.08099 657728.0 -168.08434 59478.0 -176.06198 72465.0 -178.07765 460872.0 -179.08542 552822.0 -180.0932 388519.0 -181.10103 5209914.0 -182.10442 725352.0 -183.10777 59089.0 - -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 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41828.0 -141.05103 964333.0 -145.0258 25674.0 -151.02406 30861.0 -152.062 254284.0 -153.06979 169294.0 -154.07324 23030.0 -155.06026 22386.0 -159.0416 34850.0 -161.05722 300326.0 -168.05693 68358.0 -169.0647 105447.0 -177.02759 26019.0 -178.06508 33451.0 -179.06032 35785.0 -180.08073 329106.0 -181.0647 2081925.0 -182.06804 271768.0 -183.08037 39087.0 -197.03386 577028.0 -198.03719 75738.0 -199.03093 162571.0 -206.06004 49001.0 -207.06796 63048.0 -208.07571 122351.0 -209.08357 274066.0 -210.08684 63100.0 -225.04288 61505.0 -314.07883 29814.0 - -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: -PRECURSOR_MZ: 383.08758 -NUM PEAKS: 26 -77.03858 280385.0 -87.02296 197477.0 -91.05427 592372.0 -93.06993 244846.0 -101.01977 347618.0 -107.02916 336119.0 -125.01978 262532.0 -127.03537 2989056.0 -128.03871 229570.0 -137.01971 578238.0 -141.051 5219536.0 -142.05437 476028.0 -143.01024 233560.0 -145.02589 279103.0 -157.02585 445659.0 -159.04155 316456.0 -161.05719 1793897.0 -163.01645 236417.0 -165.02583 359237.0 -176.02438 404157.0 -177.03206 17756670.0 -178.03536 1512541.0 -191.01131 191421.0 -197.03381 3212558.0 -198.03716 273577.0 -199.03088 1031588.0 - -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: -PRECURSOR_MZ: 338.04614 -NUM PEAKS: 55 -72.984 135721.0 -75.00414 219782.0 -77.03861 315433.0 -79.05428 257644.0 -81.01356 97454.0 -81.06994 152393.0 -84.984 229683.0 -86.99969 168153.0 -89.03863 137478.0 -91.05428 3563412.0 -92.05762 315817.0 -92.99474 83785.0 -93.06996 335026.0 -95.04919 129490.0 -99.00413 221285.0 -101.01979 117413.0 -108.96071 248360.0 -109.06489 358466.0 -110.95774 222972.0 -112.00748 80571.0 -113.00092 81353.0 -113.01527 193389.0 -115.03094 103570.0 -119.06043 291199.0 -120.96069 114854.0 -122.95774 176220.0 -124.9556 85831.0 -125.01534 365426.0 -127.03094 3306818.0 -128.03433 382819.0 -129.02795 1121039.0 -130.03139 119634.0 -137.00095 144372.0 -137.05975 161977.0 -141.02591 120028.0 -143.01034 1309310.0 -144.01375 84344.0 -149.04486 111851.0 -153.01015 198105.0 -155.00717 75117.0 -160.99196 75411.0 -163.01645 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al., RECETOX, 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: 415.03662 -NUM PEAKS: 80 -71.08553 9519.0 -73.0468 6543.0 -75.02607 13304.0 -76.03078 5603.0 -77.03856 50472.0 -78.04641 10999.0 -79.05423 85538.0 -80.06203 4496.0 -81.0699 16871.0 -82.0777 6905.0 -83.08553 8188.0 -84.98397 4436.0 -89.03857 6375.0 -91.05425 23828.0 -92.06205 17591.0 -93.06992 48544.0 -94.07774 72686.0 -95.08554 20713.0 -96.08881 5993.0 -97.10124 5001.0 -99.11686 4058.0 -103.05421 5792.0 -105.06992 15398.0 -107.08553 13278.0 -115.05421 32285.0 -116.04942 19272.0 -119.0855 4808.0 -123.11676 7641.0 -125.01533 5886.0 -127.03088 102233.0 -128.062 22950.0 -129.02791 11900.0 -135.1167 7001.0 -140.04935 5764.0 -141.06984 35669.0 -142.07774 5538.0 -145.10089 7786.0 -147.06545 12140.0 -151.02405 6605.0 -152.06197 36771.0 -153.00331 6812.0 -153.06972 33055.0 -155.06033 4182.0 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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: -PRECURSOR_MZ: 402.05316 -NUM PEAKS: 72 -73.04679 3509.0 -74.01511 2261.0 -75.02609 2869.0 -76.03075 3016.0 -77.03857 16047.0 -79.05424 7453.0 -80.06206 2388.0 -81.06988 2519.0 -83.08549 7231.0 -84.9839 1955.0 -88.03084 2517.0 -89.03854 3574.0 -91.05425 101230.0 -92.06207 9216.0 -93.06989 9131.0 -95.08554 4709.0 -97.10115 2066.0 -103.05426 2120.0 -105.0699 3128.0 -108.96059 5691.0 -109.1012 12494.0 -110.95766 3904.0 -111.11688 4360.0 -114.03378 8329.0 -115.05421 10458.0 -116.04945 10456.0 -119.08559 8639.0 -125.01535 4442.0 -127.03088 134997.0 -127.14812 1974.0 -128.06206 14550.0 -129.02791 44678.0 -139.05418 5345.0 -141.06978 13197.0 -142.07317 2650.0 -151.024 6578.0 -152.06195 34139.0 -153.00328 2060.0 -153.06969 19302.0 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-INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -PRECURSOR_MZ: 415.03766 -NUM PEAKS: 95 -75.02606 2479.0 -76.03075 5060.0 -77.03857 30262.0 -79.05425 9764.0 -79.92562 2559.0 -80.91579 3733.0 -81.0699 2274.0 -82.07768 2193.0 -88.03082 4924.0 -89.03859 7018.0 -91.05426 40841.0 -92.05766 8519.0 -93.06996 7515.0 -97.10124 3178.0 -98.03635 2416.0 -108.96067 5015.0 -109.10117 10180.0 -110.10908 2219.0 -110.95767 3711.0 -111.11683 3690.0 -113.03851 2012.0 -114.03384 7723.0 -115.03095 4045.0 -116.04947 10707.0 -118.99786 1934.0 -119.08545 10171.0 -120.97701 5015.0 -123.11667 2746.0 -127.03088 116149.0 -128.06203 15531.0 -129.02792 39836.0 -130.07767 2397.0 -131.04927 5666.0 -131.08554 6570.0 -133.01347 3152.0 -135.06244 1804.0 -139.05424 5494.0 -142.07771 3623.0 -146.93837 1912.0 -149.04478 6348.0 -153.00304 2845.0 -153.06978 29359.0 -155.0855 7731.0 -156.03806 2969.0 -163.00751 67781.0 -164.01086 4341.0 -165.00459 47240.0 -166.00784 2732.0 -167.00146 5586.0 -168.05701 9867.0 -171.95164 3433.0 -178.06509 5988.0 -178.96446 2215.0 -179.06035 4485.0 -180.08069 22605.0 -180.98021 2986.0 -181.06468 170043.0 -182.06808 3574.0 -191.00093 6119.0 -192.00035 3319.0 -193.04985 2668.0 -194.99602 3895.0 -196.97522 2164.0 -197.05966 14805.0 -197.97456 2704.0 -198.06744 4705.0 -207.03229 40969.0 -207.1019 12659.0 -208.03154 12792.0 -209.01154 9948.0 -209.08345 26375.0 -210.08666 2158.0 -211.06046 6684.0 -222.08366 2552.0 -223.0634 4123.0 -228.02101 3223.0 -248.98839 2886.0 -250.96756 3242.0 -265.01987 2606.0 -266.01932 2399.0 -281.05106 13683.0 -282.04999 6076.0 -295.10315 2243.0 -301.05823 1745.0 -302.05862 3225.0 -341.01758 4932.0 -355.06979 3015.0 -356.06943 2705.0 -361.02551 1956.0 -415.03766 2093.0 -415.10611 2925.0 -416.03723 1940.0 -418.99466 1995.0 -429.08844 5174.0 -489.12549 1773.0 - -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: -PRECURSOR_MZ: 415.03699 -NUM PEAKS: 141 -70.07774 387.0 -73.0284 1680.0 -74.01511 790.0 -75.02606 2066.0 -76.03075 830.0 -77.03857 6113.0 -78.04643 2696.0 -79.05423 4449.0 -80.06201 907.0 -80.91578 1713.0 -81.06991 3076.0 -81.92355 1232.0 -84.09341 644.0 -87.04411 2008.0 -89.03859 1487.0 -91.05426 28205.0 -92.06204 2611.0 -93.06991 3649.0 -94.04135 3047.0 -95.08554 4562.0 -96.08891 1586.0 -100.05191 378.0 -102.04644 789.0 -104.062 1408.0 -105.06989 4722.0 -106.07782 885.0 -107.04913 12008.0 -108.96064 1208.0 -109.10128 5701.0 -114.03393 2279.0 -115.05424 7598.0 -116.04948 6013.0 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5706.0 -184.0332 3314.0 -184.08801 3326.0 -191.00099 1197.0 -192.00058 453.0 -193.97964 420.0 -195.99545 829.0 -196.9751 3226.0 -197.05962 5945.0 -198.95433 3122.0 -199.0928 6009.0 -201.03603 450.0 -201.16351 589.0 -202.07754 644.0 -206.05988 6096.0 -207.10191 1505.0 -208.03139 1951.0 -209.01154 747.0 -209.08369 18868.0 -210.08688 3123.0 -212.98785 2222.0 -213.04038 1102.0 -214.98572 1209.0 -225.04286 13505.0 -225.07803 4373.0 -226.04179 2950.0 -228.021 1588.0 -248.98802 2700.0 -266.01968 462.0 -266.99912 1961.0 -267.99829 1626.0 -268.97855 2959.0 -271.02768 687.0 -279.07223 434.0 -281.05112 1462.0 -283.03046 2330.0 -284.02988 1692.0 -285.00964 587.0 -285.07953 1070.0 -286.00906 475.0 -295.10303 2431.0 -324.98648 1980.0 -326.96594 1368.0 -327.03546 724.0 -339.03839 687.0 -342.99686 985.0 -357.0661 2511.0 -359.02835 3686.0 -361.02506 1599.0 -400.98431 928.0 -415.03699 1393.0 -416.10632 913.0 -491.12134 551.0 - -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: -PRECURSOR_MZ: 401.0545 -NUM PEAKS: 66 -74.01516 3085.0 -75.02612 5837.0 -77.03863 3309.0 -78.04647 7019.0 -78.91786 2764.0 -83.08559 5681.0 -84.98397 3372.0 -87.04411 2496.0 -89.03864 2790.0 -91.05431 104071.0 -92.05766 13388.0 -93.06998 6598.0 -93.9414 2724.0 -94.0414 10717.0 -104.06209 2446.0 -107.04917 5222.0 -107.08559 5580.0 -108.09358 2718.0 -108.96073 2148.0 -115.05425 3744.0 -119.08551 7665.0 -120.05713 2961.0 -125.01531 2376.0 -127.03095 113874.0 -129.02802 38935.0 -135.0625 2059.0 -139.05424 6908.0 -149.04491 4342.0 -151.02414 13757.0 -152.06206 4237.0 -159.06033 2846.0 -161.13252 2200.0 -163.00761 69958.0 -164.01088 3431.0 -165.00465 35079.0 -166.07758 1999.0 -169.03467 11647.0 -169.06454 10267.0 -170.05272 13845.0 -171.06052 6825.0 -177.05727 3428.0 -178.07768 5743.0 -183.08054 2972.0 -184.0881 9243.0 -198.07159 13404.0 -199.05534 85192.0 -200.05859 18126.0 -205.05299 2987.0 -206.06009 190039.0 -207.03238 32947.0 -207.06338 10910.0 -210.99104 2988.0 -211.06055 3391.0 -215.05035 6742.0 -216.05824 3291.0 -223.06384 13436.0 -224.05051 4861.0 -226.04163 2447.0 -227.0222 37560.0 -227.0398 23460.0 -228.07744 3209.0 -285.07965 2812.0 -300.06085 2408.0 -313.11368 2626.0 -342.99674 3076.0 -344.97629 2326.0 - -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: -PRECURSOR_MZ: 401.05386 -NUM PEAKS: 77 -71.08553 5654.0 -75.02609 9982.0 -77.03858 23059.0 -79.05425 13334.0 -81.06991 6305.0 -82.07772 2814.0 -83.08553 4858.0 -84.98392 3303.0 -85.1012 8366.0 -89.03859 2585.0 -91.05428 148204.0 -92.06206 12517.0 -93.06994 12385.0 -94.04137 3441.0 -95.08559 9405.0 -98.99971 2559.0 -105.06991 5326.0 -107.04919 4750.0 -108.96065 8612.0 -109.0649 18323.0 -110.95779 7642.0 -115.05418 2484.0 -119.06031 13834.0 -120.97719 3115.0 -121.06478 8601.0 -125.01537 7569.0 -127.03091 192499.0 -128.06203 24238.0 -129.02795 61862.0 -130.06529 3159.0 -132.02443 10838.0 -133.04472 14805.0 -134.04019 4536.0 -135.06249 2560.0 -139.05418 9493.0 -151.02405 19048.0 -153.0034 5664.0 -159.06036 14681.0 -163.00754 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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: -PRECURSOR_MZ: 431.08688 -NUM PEAKS: 89 -71.08554 5063.0 -74.01513 2124.0 -76.03078 3487.0 -77.03859 18424.0 -80.91579 1602.0 -81.92351 1652.0 -83.08554 3725.0 -84.0934 2952.0 -85.10123 7668.0 -86.9859 2126.0 -87.04417 1379.0 -89.03864 3124.0 -91.05429 45029.0 -92.06206 9763.0 -103.05426 3072.0 -104.06214 2947.0 -108.96072 4580.0 -110.95758 2118.0 -111.11694 2527.0 -116.0621 1543.0 -117.01865 2833.0 -117.06992 6488.0 -121.06479 5745.0 -123.11684 3375.0 -127.03093 2731.0 -127.14804 1357.0 -130.03131 2195.0 -131.08556 3803.0 -132.02457 7497.0 -133.01355 6658.0 -134.03998 2315.0 -137.00851 1382.0 -139.05426 5191.0 -147.06558 2892.0 -147.11685 1742.0 -150.04443 1386.0 -152.06223 3001.0 -154.0777 3245.0 -159.06029 9955.0 -163.00755 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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: -PRECURSOR_MZ: 425.771240234375 -NUM PEAKS: 112 -70.07742 55811.0 -83.97584 124375.0 -84.09301 63580.0 -85.1008 44180.0 -86.96284 89725.0 -94.96786 112366.0 -95.97572 124441.0 -96.99341 54076.0 -107.97562 255652.0 -109.97269 74748.0 -110.96266 76834.0 -112.95611 46242.0 -117.93664 177057.0 -118.9445 93770.0 -119.9336 120800.0 -120.94147 64975.0 -129.9366 113390.0 -130.94429 136394.0 -131.43893 45910.0 -131.93356 81863.0 -132.94145 98595.0 -141.93649 326110.0 -142.94429 121606.0 -143.93353 207083.0 -144.94148 68912.0 -146.93893 50308.0 -147.92473 178266.0 -148.92325 361165.0 -149.92183 178166.0 -150.92041 57772.0 -152.90524 99486.0 -154.90221 105846.0 -155.97501 73447.0 -164.90527 102741.0 -166.90224 99132.0 -175.91954 62617.0 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-361.81375 198494.0 -362.80759 1409802.0 -363.81067 159081.0 -364.80456 630755.0 -365.80817 68402.0 -366.80151 139753.0 -386.80829 208596.0 -387.81595 107118.0 -388.80539 412518.0 -389.81335 180327.0 -390.80246 338341.0 -391.80994 151320.0 -392.79974 152128.0 -393.80707 67545.0 -421.77728 1936122.0 -422.78058 252312.0 -423.77426 4311631.0 -424.77759 568034.0 -425.77124 4126381.0 -426.77435 534219.0 -427.76782 2193466.0 -428.77124 284870.0 -429.7648 701857.0 -430.76816 99014.0 -431.76166 130159.0 - -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+ 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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: -PRECURSOR_MZ: 305.896606445313 -NUM PEAKS: 50 -71.98749 28411.0 -77.03822 28260.0 -85.1008 86395.0 -86.01472 50318.0 -89.03821 51646.0 -94.04089 33716.0 -96.98351 41558.0 -98.01466 42765.0 -102.98344 48420.0 -104.02518 37155.0 -104.06158 42255.0 -110.01463 27396.0 -120.46779 136392.0 -120.98332 63396.0 -121.02789 73399.0 -121.06422 38240.0 -121.4663 137706.0 -122.46484 48547.0 -134.01419 34757.0 -135.02212 40137.0 -151.94946 138970.0 -152.94801 189200.0 -153.94658 67989.0 -168.98296 27714.0 -170.99867 324558.0 -172.00198 31733.0 -172.99582 99975.0 -204.95969 75573.0 -205.96751 98260.0 -206.95651 58289.0 -207.03133 29502.0 -207.96443 50389.0 -233.96211 70246.0 -235.95912 44616.0 -240.93608 484495.0 -241.93962 74837.0 -242.93321 461599.0 -243.93634 62693.0 -244.93027 166505.0 -268.93112 73071.0 -270.92841 73606.0 -272.92474 26837.0 -303.89954 1993820.0 -304.90286 229804.0 -305.89658 2565849.0 -306.89993 322339.0 -307.89362 1203758.0 -308.89709 165586.0 -309.89066 239269.0 -310.89358 32689.0 - -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: -PRECURSOR_MZ: 321.891296386719 -NUM PEAKS: 52 -74.01477 54881.0 -78.91744 22779.0 -85.0069 60096.0 -91.03781 33116.0 -96.09285 26930.0 -96.98359 167172.0 -97.10075 29883.0 -97.98203 70632.0 -98.98053 60650.0 -99.11638 23190.0 -107.97556 25734.0 -108.98344 59347.0 -112.97827 50276.0 -114.97537 37844.0 -117.06934 21051.0 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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: -PRECURSOR_MZ: 355.852203369141 -NUM PEAKS: 65 -70.07741 71430.0 -83.97578 95165.0 -85.0069 59008.0 -85.1008 141399.0 -86.96281 33984.0 -89.03821 47607.0 -96.98358 113195.0 -97.9727 36175.0 -98.03584 45820.0 -98.10858 40700.0 -98.98056 36988.0 -107.97562 122223.0 -108.98349 79374.0 -109.97262 42600.0 -112.97839 59196.0 -113.96397 124428.0 -114.96243 72353.0 -118.94445 59333.0 -130.9444 112778.0 -132.94139 60235.0 -146.44417 75644.0 -146.93918 39580.0 -147.44273 45493.0 -157.991 88692.0 -176.92726 135451.0 -177.92581 222364.0 -178.92436 156063.0 -179.92279 55711.0 -191.95187 35658.0 -192.95962 91682.0 -194.95662 61990.0 -220.9543 68169.0 -225.04181 63574.0 -227.92833 582587.0 -229.9254 556040.0 -230.92882 55049.0 -231.92239 126058.0 -255.9229 43312.0 -261.88931 33280.0 -262.89722 82193.0 -263.88626 44137.0 -264.89453 106242.0 -266.89136 46148.0 -283.91806 78289.0 -285.91544 80064.0 -290.89191 838329.0 -291.89536 43383.0 -292.88892 1295661.0 -293.89246 133316.0 -294.88586 589534.0 -295.88895 74755.0 -296.88284 141466.0 -318.88657 261786.0 -320.88358 392468.0 -321.89163 43782.0 -322.88049 174951.0 -353.85522 1899661.0 -354.85858 260949.0 -355.8522 3287944.0 -356.85565 434526.0 -357.84924 2080464.0 -358.85266 268404.0 -359.84622 662351.0 -360.84952 91109.0 -361.84317 102904.0 - -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: -PRECURSOR_MZ: 442.66254 -NUM PEAKS: 110 -70.0774 180154.0 -71.08521 103331.0 -78.91746 125768.0 -79.92526 58219.0 -80.91542 86714.0 -81.92323 104916.0 -82.46612 85472.0 -82.96112 56339.0 -83.46512 93803.0 -83.99912 119886.0 -84.09302 356789.0 -85.00693 587156.0 -85.1008 354495.0 -86.01472 767389.0 -87.02256 926812.0 -88.0259 93524.0 -94.96787 70665.0 -95.97571 204682.0 -96.98363 98303.0 -100.45432 76511.0 -101.45326 72986.0 -116.93288 148890.0 -118.93084 158891.0 -119.97557 91303.0 -120.98339 351711.0 -121.99121 450866.0 -122.9804 227976.0 -123.98832 134090.0 -139.40939 161812.0 -139.92497 185465.0 -140.40823 363991.0 -140.93278 231625.0 -141.40717 240654.0 -141.92287 207982.0 -142.40578 59174.0 -142.93063 106986.0 -152.89133 54384.0 -162.383 98744.0 -162.91701 100791.0 -163.38193 103829.0 -163.92473 141829.0 -164.93262 422610.0 -165.94034 241115.0 -166.93054 336089.0 -167.93837 129396.0 -179.37224 191346.0 -180.37112 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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: 500.62738 -NUM PEAKS: 168 -70.0774 255308.0 -71.08521 160362.0 -74.01478 245562.0 -75.02261 186710.0 -77.03825 39022.0 -78.91746 59041.0 -79.92528 50424.0 -80.91543 66515.0 -81.92324 80321.0 -83.99911 54122.0 -84.09302 266234.0 -85.00691 308143.0 -85.10081 297415.0 -86.01469 304742.0 -87.02255 80311.0 -88.46609 65277.0 -88.96996 183704.0 -89.4739 128885.0 -89.97786 362094.0 -90.04604 38989.0 -90.47287 76466.0 -90.97679 159185.0 -92.91542 44935.0 -97.00684 55763.0 -98.01471 399513.0 -98.10859 402965.0 -99.02249 393195.0 -99.11639 75562.0 -100.03031 342880.0 -101.03812 169586.0 -102.04597 109784.0 -114.91721 41315.0 -116.91512 81601.0 -127.925 92431.0 -128.42899 55247.0 -128.93285 433934.0 -129.04413 107558.0 -129.42796 211000.0 -129.93184 784682.0 -130.43579 251387.0 -130.93083 360340.0 -131.43475 96835.0 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789058.0 -423.71146 295354.0 -424.70157 210096.0 -425.71018 69050.0 -480.60443 409083.0 -482.60242 1931526.0 -483.60623 143832.0 -484.60037 3821347.0 -485.60348 268505.0 -486.5983 3723596.0 -487.60205 256964.0 -488.59619 1758766.0 -489.59961 122980.0 -490.59433 336186.0 -495.62802 352401.0 -497.62601 1736174.0 -498.63007 138090.0 -499.62393 3380960.0 -500.62738 267579.0 -501.62189 3264486.0 -502.62503 280085.0 -503.61981 1564541.0 -504.62393 128788.0 -505.61786 287181.0 - -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: -PRECURSOR_MZ: 421.7138 -NUM PEAKS: 72 -70.07739 158694.0 -71.08521 89757.0 -74.01478 319287.0 -75.02263 446989.0 -76.03043 263027.0 -84.09302 210136.0 -85.00694 209315.0 -85.10081 285367.0 -86.01471 246000.0 -87.02258 296697.0 -88.97 78223.0 -89.47398 76088.0 -89.97785 1051418.0 -90.47953 172756.0 -90.97681 944884.0 -91.47844 102713.0 -92.93308 70491.0 -98.01469 325705.0 -98.10858 363576.0 -99.02251 221238.0 -100.03033 240828.0 -101.03817 350259.0 -102.04596 1662426.0 -103.05376 210155.0 -116.93285 99589.0 -128.93285 238509.0 -129.0441 217005.0 -129.93185 467967.0 -130.93082 374596.0 -131.93858 97363.0 -139.92482 98349.0 -140.93275 119798.0 -142.93066 102514.0 -164.93257 83532.0 -166.93054 97274.0 -169.39954 113851.0 -170.39854 292593.0 -171.39749 254440.0 -172.39648 90063.0 -178.94824 72672.0 -179.95598 916192.0 -180.96374 808883.0 -181.95389 991511.0 -182.96172 741205.0 -183.96512 91348.0 -258.87408 718769.0 -259.88217 1133236.0 -260.87207 1509993.0 -261.87997 2152759.0 -262.87009 998278.0 -263.87793 1008007.0 -264.88675 146440.0 -278.88257 73367.0 -337.7919 201560.0 -338.79965 1692716.0 -339.7898 704172.0 -340.79758 5111128.0 -341.78778 1015117.0 -342.79547 4934760.0 -343.80035 628564.0 -344.79343 1551549.0 -345.79895 146888.0 -417.71793 1185782.0 -418.72165 153695.0 -419.71588 4800734.0 -420.71945 454165.0 -421.71381 6934666.0 -422.71728 598457.0 -423.7117 4501896.0 -424.715 397486.0 -425.7096 1084233.0 -426.71256 87238.0 - -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: -PRECURSOR_MZ: 370.80383 -NUM PEAKS: 168 -71.08521 44628.0 -72.08854 7278.0 -73.04649 7995.0 -74.01479 19564.0 -76.03043 6422.0 -77.03824 11169.0 -78.91747 18934.0 -79.9253 6238.0 -80.91542 4038.0 -81.92323 10644.0 -82.07738 4743.0 -84.04408 2997.0 -85.00692 8052.0 -85.06445 17558.0 -88.03046 7935.0 -90.04604 11256.0 -93.05685 4582.0 -94.93104 8834.0 -95.08512 14659.0 -96.0566 7446.0 -96.09295 8442.0 -97.06444 4133.0 -97.1008 5534.0 -99.08003 7480.0 -99.11639 8505.0 -100.02617 5056.0 -100.11973 7422.0 -102.04595 21063.0 -103.05377 20532.0 -104.0616 14305.0 -105.06946 6834.0 -106.04092 4325.0 -110.03567 7522.0 -111.07996 2621.0 -111.11634 8436.0 -113.13186 6830.0 -115.0537 4917.0 -115.92508 3567.0 -116.06145 2800.0 -116.93287 10101.0 -117.06934 10556.0 -117.92313 4209.0 -118.07713 11565.0 -118.93102 2527.0 -120.09284 8524.0 -121.06427 5147.0 -122.07201 7156.0 -124.06247 5517.0 -124.94141 3098.0 -125.13201 5030.0 -126.04587 3933.0 -126.13964 12990.0 -127.14745 4976.0 -128.15533 10634.0 -129.06931 3278.0 -130.07715 3868.0 -131.04854 55656.0 -132.05638 5270.0 -133.01289 3867.0 -135.11603 4042.0 -137.04109 3875.0 -139.92484 11334.0 -140.93275 109630.0 -141.16293 3563.0 -141.92668 3708.0 -142.07698 2933.0 -142.93069 111460.0 -147.11597 4148.0 -149.0226 25788.0 -152.06123 9479.0 -152.93254 17938.0 -153.92287 3368.0 -154.93059 11848.0 -155.08481 5295.0 -155.1786 3765.0 -156.09258 6477.0 -157.10036 4143.0 -159.07947 4756.0 -159.11594 6463.0 -161.13171 3317.0 -164.06128 3735.0 -165.06902 6508.0 -167.03294 3582.0 -168.09219 8276.0 -169.10031 5985.0 -169.9353 4237.0 -171.11603 4350.0 -179.08458 4022.0 -188.04584 5532.0 -191.08458 5332.0 -191.17806 5674.0 -193.10017 5487.0 -194.84302 17885.0 -194.9951 6357.0 -195.11591 4326.0 -195.9507 7590.0 -196.84096 27920.0 -196.97435 2474.0 -197.94882 8363.0 -198.83873 17244.0 -200.9722 3055.0 -207.03136 7432.0 -208.95865 46085.0 -209.01062 6904.0 -209.96649 226202.0 -210.95659 73378.0 -210.9899 17919.0 -211.96443 246070.0 -212.9678 23657.0 -219.85056 18302.0 -220.85864 22807.0 -221.84842 34791.0 -222.85646 24368.0 -223.8465 15672.0 -224.85463 5856.0 -225.04184 12483.0 -227.02107 11550.0 -227.17807 2914.0 -231.85049 9887.0 -233.84882 22279.0 -235.84668 8008.0 -246.23325 2989.0 -247.84544 22000.0 -249.84343 61747.0 -251.85921 32469.0 -262.88788 6263.0 -265.01883 2855.0 -267.99777 4191.0 -274.86899 10664.0 -276.86679 9465.0 -278.86462 8130.0 -280.88113 2861.0 -281.04977 11269.0 -282.04993 9154.0 -285.00848 8532.0 -286.8688 9905.0 -287.87637 3261.0 -288.88443 80477.0 -289.87479 4785.0 -290.88251 142169.0 -291.88675 4467.0 -292.88031 47939.0 -293.88678 3709.0 -298.76852 64102.0 -300.76657 177258.0 -301.77017 9300.0 -302.76453 182095.0 -304.76233 45728.0 -326.76352 44990.0 -326.9646 5211.0 -327.77161 30081.0 -328.76138 121589.0 -329.76929 108661.0 -330.75934 136478.0 -331.76736 98991.0 -332.75736 45434.0 -333.7652 29981.0 -355.0679 2669.0 -359.02725 5293.0 -360.02823 2494.0 -367.80261 27555.0 -369.80014 99362.0 -370.80383 8497.0 -371.79846 87870.0 -373.79602 35029.0 -400.98273 4142.0 -415.03543 2652.0 -537.39087 6097.0 - -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: -PRECURSOR_MZ: 449.70844 -NUM PEAKS: 103 -70.0774 29037.0 -73.04651 11368.0 -77.03825 17989.0 -78.91746 12952.0 -78.98431 8214.0 -79.05389 11826.0 -79.92528 12535.0 -81.92322 17954.0 -90.04606 14691.0 -92.02524 6775.0 -92.93309 14075.0 -95.93879 7499.0 -96.09291 17498.0 -97.02799 7706.0 -97.06438 10144.0 -99.11639 36721.0 -103.05378 10008.0 -104.06158 22489.0 -115.92504 10215.0 -116.93292 10369.0 -117.06933 6054.0 -117.92309 11480.0 -118.94858 69579.0 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-298.76852 86924.0 -300.7666 248450.0 -302.7645 238680.0 -303.76816 9869.0 -304.76263 82447.0 -315.03098 7208.0 -324.78421 32589.0 -326.78201 226308.0 -327.77124 201769.0 -328.76144 432547.0 -329.7692 577302.0 -330.7594 327602.0 -331.76712 577667.0 -332.75736 126964.0 -333.76498 183611.0 -334.76877 7565.0 -366.7948 24803.0 -367.78488 12762.0 -368.79254 84848.0 -369.78284 15374.0 -370.7904 79145.0 -371.7944 6095.0 -372.78854 22852.0 -429.08691 7522.0 -447.71115 39674.0 -449.70844 47002.0 -451.7067 27610.0 - -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: 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850414.0 -314.7597 56424.0 -315.75443 290341.0 -327.77106 72632.0 -329.76916 140519.0 -331.76715 104474.0 -340.77289 50995.0 -342.77084 42548.0 -388.67865 43675.0 -389.68674 68204.0 -390.67688 164742.0 -391.68457 239267.0 -392.67465 250100.0 -393.68256 349230.0 -394.67248 169308.0 -395.6803 223225.0 -396.67038 45660.0 -397.67822 50323.0 -416.68521 146641.0 -418.6828 563087.0 -420.68094 835452.0 -421.71463 40523.0 -422.67886 531641.0 -424.6766 127670.0 -467.59665 416957.0 -469.5946 2055796.0 -470.59802 131115.0 -471.59247 4038278.0 -472.59586 251754.0 -473.59039 3891446.0 -474.59366 242854.0 -475.58832 1867185.0 -476.59128 117455.0 -477.58652 362771.0 - -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) 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38055.0 -447.34491 4570.0 -448.34836 5852.0 -448.7005 46793.0 -450.69842 35036.0 -452.69598 6655.0 -472.699 32926.0 -473.59164 4567.0 -474.69717 140044.0 -475.70007 6836.0 -476.69531 212276.0 -477.69846 21711.0 -478.69312 114165.0 -479.69635 17491.0 -480.69134 33788.0 -482.60236 23731.0 -483.60962 5027.0 -484.59994 33489.0 -485.60779 17657.0 -486.59839 30758.0 -487.60562 17996.0 -488.59601 16229.0 -498.57925 6095.0 - -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: -PRECURSOR_MZ: 537.39209 -NUM PEAKS: 114 -70.07741 318443.0 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118283.0 -436.68195 60570.0 -437.67206 198489.0 -438.67978 88196.0 -439.67007 113985.0 -440.6774 55242.0 -441.66779 16629.0 - -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: -PRECURSOR_MZ: 574.75336 -NUM PEAKS: 161 -70.07684 121577.0 -73.0459 119652.0 -77.03762 317475.0 -78.04545 158730.0 -79.05325 1215057.0 -80.06102 325096.0 -81.06889 430180.0 -82.94392 128942.0 -84.94098 107545.0 -91.05312 663738.0 -93.06879 197406.0 -95.08436 207957.0 -96.99263 162573.0 -105.06861 338356.0 -106.9436 129099.0 -107.08418 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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: -PRECURSOR_MZ: 348.84259 -NUM PEAKS: 42 -71.08522 43169.0 -77.03825 326332.0 -78.0461 131477.0 -79.0539 1265664.0 -80.05727 138725.0 -80.91543 42965.0 -81.06956 205704.0 -81.92323 30616.0 -84.09303 33375.0 -85.10081 75057.0 -92.93308 29706.0 -94.93102 30169.0 -95.04874 30190.0 -95.08513 40749.0 -103.05379 108740.0 -104.93298 27951.0 -105.06944 2695383.0 -106.0728 398661.0 -106.94859 77967.0 -107.08505 566915.0 -108.08842 54320.0 -108.94659 51947.0 -118.94859 90792.0 -120.94646 75813.0 -132.96419 42386.0 -134.96214 30171.0 -144.9641 39749.0 -146.9621 38228.0 -156.96394 37609.0 -158.96191 48936.0 -184.99512 1252858.0 -185.99846 116161.0 -186.99306 1321577.0 -187.99646 113133.0 -189.00867 98235.0 -207.03143 29632.0 -264.92108 773799.0 -265.92395 62301.0 -266.91901 1507139.0 -267.922 124017.0 -268.91693 745628.0 -269.92014 63252.0 - -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: -PRECURSOR_MZ: 342.99554 -NUM PEAKS: 43 -70.0774 91262.0 -71.0852 64765.0 -77.03824 309442.0 -78.04609 121541.0 -79.05389 1208354.0 -79.92528 29496.0 -80.05721 121224.0 -80.91542 28784.0 -81.06955 202344.0 -81.92324 37704.0 -84.09302 73523.0 -85.10081 144133.0 -94.93102 28288.0 -95.04875 25405.0 -95.08511 33222.0 -99.11639 29074.0 -103.05377 92315.0 -104.0616 33932.0 -104.93298 28349.0 -105.06943 2526422.0 -106.07278 369887.0 -106.9486 72553.0 -107.08505 525094.0 -108.08836 45448.0 -108.94653 44281.0 -118.94856 87723.0 -120.94649 75654.0 -132.96416 44573.0 -144.96396 42044.0 -146.96194 40152.0 -156.96402 38725.0 -158.96194 51719.0 -184.99512 1152243.0 -185.99846 109749.0 -186.99306 1226854.0 -187.99638 109683.0 -189.00874 93079.0 -264.92108 751806.0 -265.92377 59898.0 -266.91898 1452633.0 -267.92191 121757.0 -268.91693 717188.0 -269.91977 62485.0 - -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: -PRECURSOR_MZ: 415.03531 -NUM PEAKS: 42 -70.07742 53827.0 -77.03824 539150.0 -78.0461 229130.0 -79.05389 2775783.0 -80.05724 246002.0 -80.91541 49969.0 -81.92322 45662.0 -84.09302 47339.0 -85.1008 129307.0 -92.93307 51698.0 -94.93097 49008.0 -95.04876 66095.0 -95.08513 81434.0 -103.0538 208651.0 -104.06158 49923.0 -105.06944 4438127.0 -106.07724 784042.0 -106.9486 82869.0 -107.08505 562594.0 -108.08843 50714.0 -108.94661 52005.0 -118.94855 272922.0 -120.94649 240374.0 -132.96416 111210.0 -134.96211 63073.0 -144.96405 94596.0 -146.96196 78765.0 -156.964 221765.0 -158.96191 271160.0 -160.97751 49477.0 -184.99512 1356464.0 -185.9985 131111.0 -186.99303 1372720.0 -187.99631 129100.0 -264.92105 500790.0 -266.91901 984060.0 -267.92178 80651.0 -268.9169 486067.0 -344.84644 52034.0 -346.84457 158230.0 -348.84253 163181.0 -350.84058 54785.0 - -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: 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185764.0 -163.05527 19250.0 -173.05096 52889.0 - -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: -PRECURSOR_MZ: 207.03215 -NUM PEAKS: 47 -70.0777 71050.0 -71.08553 106164.0 -75.02295 68626.0 -76.03075 69395.0 -77.03858 390154.0 -78.04644 325538.0 -85.1012 65244.0 -89.0386 514925.0 -91.05424 3799280.0 -92.05759 284144.0 -95.04917 282870.0 -102.04642 205836.0 -103.05424 320742.0 -104.06205 306758.0 -105.06992 309477.0 -109.10123 71760.0 -111.08046 187832.0 -115.05423 6172663.0 -116.06204 1313916.0 -117.06983 3595885.0 -118.07319 472458.0 -124.08831 92323.0 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PEAKS: 38 -78.03388 154349.0 -79.04167 251479.0 -89.0386 140983.0 -91.05427 2118266.0 -92.05762 286363.0 -102.04646 68672.0 -103.05425 66944.0 -104.06208 140917.0 -105.06993 933007.0 -106.07327 87756.0 -107.08556 85897.0 -115.05425 1399935.0 -116.06207 452050.0 -117.06988 1950138.0 -118.07324 206990.0 -119.08554 1592499.0 -120.08889 165889.0 -128.06207 537574.0 -129.0699 170276.0 -130.07776 1207836.0 -131.08554 3760584.0 -132.09335 977824.0 -133.10117 390893.0 -134.10896 71281.0 -141.06981 83260.0 -143.08551 192670.0 -145.10117 530021.0 -147.08041 659760.0 -147.11678 2353890.0 -148.08821 768461.0 -149.09151 61470.0 -155.06029 67088.0 -159.11676 135077.0 -161.09602 343616.0 -171.11678 110543.0 -189.12727 5637073.0 -190.13058 767210.0 -204.15082 284855.0 - -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 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2312596.0 -95.04917 1023117.0 -97.06483 2255963.0 -105.03353 670001.0 -107.04915 6650090.0 -108.05694 6671440.0 -109.06034 534567.0 -111.08044 645194.0 - -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: -PRECURSOR_MZ: 148.08815 -NUM PEAKS: 29 -74.01513 433532.0 -76.03078 483924.0 -77.0386 8365457.0 -78.04646 4692553.0 -79.04168 3352284.0 -89.03861 2459164.0 -90.04645 560604.0 -91.05427 18015294.0 -92.05762 1599755.0 -102.04646 1172900.0 -103.05427 6749555.0 -104.06206 1355521.0 -105.06993 9782420.0 -106.07327 970145.0 -107.04917 615623.0 -115.05426 16783564.0 -116.06207 5539473.0 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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: 318.93619 -NUM PEAKS: 67 -70.0774 155183.0 -71.0852 103739.0 -74.01478 124351.0 -75.02262 167447.0 -84.09302 210845.0 -85.1008 366760.0 -87.02254 593616.0 -87.52422 75802.0 -88.03036 293922.0 -92.00304 82254.0 -98.01471 150577.0 -98.10858 179652.0 -99.02249 203350.0 -105.01083 854421.0 -105.51256 141673.0 -106.00932 279741.0 -109.99128 146876.0 -110.98983 105478.0 -121.9912 364487.0 -122.49508 145299.0 -122.9897 501122.0 -122.999 295113.0 -123.4936 115675.0 -123.99761 175720.0 -125.03805 86432.0 -126.9717 69710.0 -137.03792 73364.0 -139.97943 238095.0 -140.97795 215446.0 -141.97646 85041.0 -149.02255 142683.0 -150.04562 215113.0 -160.00667 74849.0 -163.05324 104871.0 -169.96754 137050.0 -171.96463 99955.0 -174.04552 414589.0 -175.05333 354240.0 -176.06113 1549867.0 -177.06456 229644.0 -210.02205 749434.0 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BY-NC -COMMENT: -PRECURSOR_MZ: 312.0289 -NUM PEAKS: 41 -84.09302 143884.0 -85.10079 182252.0 -89.03818 124691.0 -113.55257 241982.0 -115.0537 262049.0 -132.05632 82288.0 -139.05351 121994.0 -141.0692 281902.0 -151.05345 97496.0 -152.06126 507600.0 -153.06911 373220.0 -165.06905 282003.0 -169.0639 414728.0 -180.05606 89121.0 -181.06383 288896.0 -182.07176 104284.0 -183.07947 100629.0 -184.08731 255718.0 -195.07942 381974.0 -196.08725 443373.0 -197.05873 241474.0 -209.01056 93357.0 -209.05879 88237.0 -211.07436 118082.0 -212.08218 617200.0 -213.08527 93160.0 -223.0743 223612.0 -224.08241 172225.0 -225.04186 138854.0 -227.10552 8196691.0 -228.10883 1319270.0 -229.11247 100503.0 -238.09766 325510.0 -239.10605 218038.0 -240.1142 128209.0 -259.05084 105538.0 -273.06659 88608.0 -274.0744 453106.0 -275.07715 106237.0 -276.07126 151557.0 -308.0351 117140.0 - -NAME: 4,4'-Dichlorodiphenyldichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2264.4 -PRECURSORMZ: 319.92914 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Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -PRECURSOR_MZ: 321.927 -NUM PEAKS: 68 -70.0774 182479.0 -71.0852 132671.0 -74.01475 112989.0 -75.02261 249224.0 -81.5265 211116.0 -84.09302 213187.0 -85.10079 350260.0 -87.02257 323830.0 -88.03037 540792.0 -93.0109 90285.0 -96.03341 257532.0 -98.01468 97101.0 -99.02249 206797.0 -99.51475 104288.0 -105.01083 313854.0 -106.00937 201332.0 -106.01862 86757.0 -111.02238 86741.0 -122.99902 285655.0 -123.99752 121356.0 -136.00679 346716.0 -137.03801 122636.0 -138.00385 155373.0 -149.0226 113058.0 -150.04568 172668.0 -151.05348 83713.0 -163.05336 532502.0 -164.06113 494066.0 -165.06903 3201406.0 -166.0724 466219.0 -169.96754 97882.0 -170.97536 100060.0 -172.97228 105234.0 -174.04552 182006.0 -175.05319 165950.0 -176.06111 992239.0 -177.06905 259892.0 -178.07666 128711.0 -199.02988 1171017.0 -200.03772 933564.0 -201.02692 489479.0 -202.03476 307637.0 -210.02211 207521.0 -211.02995 86870.0 -212.03767 1230874.0 -213.04086 190921.0 -214.03471 386574.0 -232.99083 85850.0 -235.00645 8248009.0 -236.00978 1156442.0 -237.00345 5374692.0 -238.00676 755042.0 -239.00047 904912.0 -240.004 128646.0 -245.9986 1363760.0 -247.0018 283697.0 -247.9956 913012.0 -249.00378 187348.0 -249.99268 156837.0 -280.9675 176132.0 -281.97528 376584.0 -282.96439 220321.0 -283.97238 316434.0 -284.96204 90331.0 -285.96973 96242.0 -315.93585 257069.0 -317.93283 336227.0 -319.92996 159697.0 - -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: -PRECURSOR_MZ: 494.25787 -NUM PEAKS: 36 -77.03858 1168030.0 -91.05426 4305622.0 -103.05425 961852.0 -105.06992 1375163.0 -107.04916 3177476.0 -115.05423 4499365.0 -116.06202 1293889.0 -117.06986 1626805.0 -121.10117 980518.0 -121.69753 1240532.0 -135.08041 2481456.0 -153.00992 1526436.0 -169.00479 950106.0 -178.07759 1639251.0 -179.02554 953625.0 -181.04117 1788671.0 -183.05043 2025380.0 -197.06607 2711555.0 -204.07393 1848583.0 -211.11163 1055548.0 -215.02559 1054205.0 -218.08957 1289991.0 -232.10521 8888271.0 -232.6069 2683820.0 -339.07782 1064418.0 -367.10916 11536858.0 -368.11252 2654296.0 -407.14062 3774163.0 -408.14423 1050314.0 -423.17215 5022270.0 -424.17554 1349647.0 -479.23438 87523200.0 -480.2377 28076012.0 -481.24066 4730916.0 -494.25787 11570139.0 -495.26129 3773766.0 - -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: -PRECURSOR_MZ: 212.11266 -NUM PEAKS: 10 -80.97363 807819.0 -81.98147 910267.0 -98.98419 68846616.0 -110.9842 1149639.0 -112.99982 1453962.0 -124.99983 4417554.0 -127.01547 1074788.0 -137.03622 2686649.0 -155.04668 4314190.0 -211.10933 1505282.0 - -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: -PRECURSOR_MZ: 396.90875 -NUM PEAKS: 52 -74.99965 6319492.0 -76.00298 266814.0 -76.99667 2874813.0 -78.99454 285915.0 -80.97364 925590.0 -81.06992 193301.0 -82.9449 503876.0 -84.94202 248063.0 -98.9842 16620463.0 -100.98846 210744.0 -110.97624 283831.0 -116.9503 914313.0 -118.94738 355035.0 -122.98415 779259.0 -134.98419 282861.0 -136.99983 1463100.0 -140.99475 454191.0 -154.96587 3798854.0 -156.96295 1237961.0 -158.96078 3250422.0 -160.95784 1065140.0 -172.97647 508938.0 -174.97357 183462.0 -190.94252 10967628.0 -191.94583 329078.0 -192.93956 7090506.0 -193.94292 210495.0 -194.93662 1143432.0 -208.95316 4753342.0 -210.95018 3065885.0 -212.94724 509498.0 -246.9688 261515.0 -248.96585 186840.0 -268.92993 3830139.0 -269.93341 183181.0 -270.92697 3698660.0 -271.93036 211668.0 -272.92404 1211688.0 -300.91162 231363.0 -302.90863 295260.0 -318.92209 1010514.0 -320.9191 1305208.0 -322.91614 666370.0 -358.93481 172166.0 -378.89883 3685283.0 -379.90225 293395.0 -380.89584 5874010.0 -381.89929 523402.0 -382.89285 3766356.0 -383.89627 335770.0 -384.88989 1170477.0 -386.8865 186789.0 - -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: -PRECURSOR_MZ: 368.11697 -NUM PEAKS: 62 -77.0386 3494679.0 -78.04644 1535856.0 -79.05425 1748019.0 -80.06206 328894.0 -89.0386 5859728.0 -90.04646 3338974.0 -91.05425 9077754.0 -92.05761 770115.0 -104.06208 1014535.0 -105.03354 984189.0 -107.04916 5251498.0 -108.05698 1722634.0 -109.10123 313558.0 -115.05421 288596.0 -121.06477 431035.0 -136.00728 484156.0 -141.06982 293847.0 -152.00211 410917.0 -152.06197 904897.0 -153.00996 426305.0 -153.06976 677892.0 -154.07759 387554.0 -164.06201 428268.0 -165.06981 28852984.0 -166.0731 5465256.0 -167.07645 538572.0 -167.08539 809008.0 -169.00481 965287.0 -169.10109 314145.0 -170.01262 1193316.0 -171.02045 319652.0 -176.06198 418268.0 -177.06976 554028.0 -178.07764 9948807.0 -179.08536 14770896.0 -180.09316 11547756.0 -181.10094 14969989.0 -182.10437 2780407.0 -183.0802 487897.0 -184.99971 576992.0 -187.01535 636511.0 -189.03099 5425252.0 -190.03432 360507.0 -195.08031 1563842.0 -196.08815 409962.0 -197.09598 2090891.0 -198.09938 321514.0 -243.05695 333569.0 -255.117 375398.0 -259.05194 831835.0 -261.06754 3042662.0 -262.07083 450594.0 -263.04681 441532.0 -275.04688 1005385.0 -277.06238 13086023.0 -278.06574 1981079.0 -353.09357 1792826.0 -354.09705 381944.0 -367.10919 1564188.0 -368.11697 15393759.0 -369.12039 3486078.0 -370.12308 466094.0 - -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: -PRECURSOR_MZ: 368.1161 -NUM PEAKS: 50 -77.03859 2783231.0 -78.04645 1165778.0 -79.05425 1432969.0 -89.0386 3256082.0 -90.04646 2508498.0 -91.05426 6381658.0 -92.05762 578392.0 -105.06993 499457.0 -107.04917 1988785.0 -108.05698 1726781.0 -152.06198 835536.0 -153.00995 865611.0 -153.06981 914124.0 -154.07758 529340.0 -155.08543 600169.0 -165.06981 12478272.0 -166.07317 2421268.0 -167.08543 506740.0 -178.07762 3525912.0 -179.08534 3975984.0 -180.0932 2449290.0 -181.06467 2313755.0 -182.0725 2277444.0 -183.08032 2480166.0 -195.08034 2291041.0 -196.08818 2531531.0 -197.09598 2784015.0 -198.10382 2481409.0 -239.0855 659276.0 -240.09375 570012.0 -242.04922 912943.0 -243.05696 6872702.0 -244.06024 1045748.0 -245.03615 451218.0 -254.10941 603830.0 -255.11702 1555755.0 -256.12491 449362.0 -259.05191 1073709.0 -260.05981 3042942.0 -261.06769 6149880.0 -262.07095 971911.0 -269.1326 607443.0 -270.14117 480006.0 -277.06247 2045323.0 -349.09869 464303.0 -353.09351 1297450.0 -367.10922 33673500.0 -368.11612 43129092.0 -369.1203 8546677.0 -370.12341 1102735.0 - -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: -PRECURSOR_MZ: 368.1161 -NUM PEAKS: 51 -77.0386 4740964.0 -78.04645 1433482.0 -79.05426 3240402.0 -80.06208 553811.0 -89.03861 2214847.0 -90.04647 2739229.0 -91.05427 5394835.0 -92.05762 433858.0 -105.06995 498872.0 -107.04917 5816404.0 -108.05698 3868492.0 -109.10123 490203.0 -152.062 451952.0 -153.00993 1065027.0 -153.06982 663407.0 -154.01773 549450.0 -154.07762 435651.0 -155.08545 647147.0 -165.06984 8800424.0 -166.07321 1589152.0 -178.07765 1118062.0 -179.08542 2416409.0 -180.09328 1180659.0 -181.10106 3016458.0 -182.07251 3178341.0 -183.08034 2899404.0 -195.08035 1959158.0 -196.0882 2056757.0 -197.09602 2925162.0 -198.10384 3994281.0 -199.10712 577494.0 -242.04915 867482.0 -243.05698 5912826.0 -244.06026 855933.0 -245.03621 478028.0 -255.11694 1256459.0 -256.12567 523328.0 -259.05197 1047278.0 -260.05981 4124730.0 -261.06781 5900609.0 -262.07105 944784.0 -269.13251 450989.0 -270.14072 791455.0 -271.1492 551028.0 -272.11993 453413.0 -277.0625 2041121.0 -349.09872 625407.0 -367.10925 36281296.0 -368.11612 42759864.0 -369.12039 8337442.0 -370.12335 1082493.0 - -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: -PRECURSOR_MZ: 363.1669 -NUM PEAKS: 19 -77.03855 2499103.0 -94.04136 10194865.0 -95.04916 1519441.0 -141.06985 1669637.0 -152.06198 2144261.0 -153.06978 1638001.0 -165.06982 918527.0 -168.0569 1776372.0 -169.06468 3998676.0 -170.07246 6838194.0 -171.07593 909988.0 -215.0256 1690499.0 -232.02838 3407948.0 -233.03654 1667788.0 -249.03124 18594042.0 -250.03941 10756126.0 -251.04658 85042600.0 -252.04996 11093318.0 -253.05235 935388.0 - -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: -PRECURSOR_MZ: 452.21115 -NUM PEAKS: 81 -77.0386 3450746.0 -78.04645 3080660.0 -79.05427 957533.0 -89.03864 417755.0 -91.05428 13224606.0 -92.05763 1151291.0 -95.08559 650615.0 -102.04647 914870.0 -103.05427 5533993.0 -104.0621 1039336.0 -105.06994 858845.0 -107.04919 1420680.0 -115.05427 6471874.0 -116.0621 1188805.0 -117.06991 24202614.0 -118.07766 27168344.0 -119.08108 3232646.0 -121.0648 1194070.0 -128.06206 291751.0 -135.08046 346378.0 -137.01512 396162.0 -149.01508 867349.0 -152.06198 282289.0 -163.03067 282956.0 -165.01 1607036.0 -165.06985 663285.0 -167.02554 277988.0 -175.01543 2959395.0 -176.01883 340529.0 -178.07764 1661417.0 -179.02557 762467.0 -179.08546 676161.0 -181.04118 434942.0 -183.02048 689989.0 -187.01541 717807.0 -189.06978 305275.0 -191.0855 279793.0 -197.03613 602466.0 -201.03108 639268.0 -202.07764 328281.0 -203.08556 349631.0 -207.03235 322437.0 -215.04675 1218875.0 -216.05486 482123.0 -217.06256 360863.0 -221.13248 501144.0 -233.03615 305493.0 -251.04678 21932574.0 -252.05012 2855676.0 -253.01677 382926.0 -253.05264 293467.0 -259.05179 304053.0 -263.04688 928093.0 -273.0676 383674.0 -275.08325 425891.0 -277.06247 1949658.0 -278.06586 291326.0 -291.07816 4267927.0 -292.08115 657837.0 -293.09375 13063202.0 -294.09714 2060924.0 -319.10928 823723.0 -333.12509 641309.0 -334.13287 2535410.0 -335.14069 6414896.0 -336.14407 1273701.0 -339.07779 463263.0 -353.09363 1960799.0 -354.09692 441284.0 -367.10922 3550423.0 -368.11255 636351.0 -395.14075 1419052.0 -396.1441 370318.0 -409.15643 4558995.0 -410.15988 1294382.0 -437.18768 897576.0 -438.19113 272693.0 -451.20325 285116.0 -452.21115 17129024.0 -453.21454 5109428.0 -454.21759 749084.0 - -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: -PRECURSOR_MZ: 410.164 -NUM PEAKS: 52 -77.0386 4767104.0 -78.04645 2568310.0 -79.05426 3256791.0 -91.05428 5317520.0 -92.0621 814564.0 -93.06996 551958.0 -103.05427 4462563.0 -104.06208 1767901.0 -105.06994 2332089.0 -107.04919 1721737.0 -121.06481 1812476.0 -122.07261 1513956.0 -165.06982 1050929.0 -167.0256 1025545.0 -167.08545 466909.0 -178.07762 4947106.0 -179.08548 2131486.0 -183.02051 550958.0 -183.11676 479029.0 -191.08546 1872235.0 -192.09326 4091350.0 -193.10109 16903662.0 -194.10445 3243760.0 -195.08035 1432632.0 -206.10902 949441.0 -207.03235 554753.0 -207.11684 3239182.0 -208.1247 4550594.0 -209.09604 2825554.0 -210.10399 1760278.0 -211.1118 1299782.0 -223.11172 892637.0 -224.11977 1152905.0 -225.12766 971540.0 -267.1171 557869.0 -271.08835 3242814.0 -272.09174 534126.0 -273.0676 727041.0 -281.13251 551412.0 -282.14066 1251346.0 -288.09149 572558.0 -289.09894 2937250.0 -290.10226 611579.0 -297.16385 977692.0 -304.08597 957418.0 -305.09378 2339600.0 -395.14069 9341434.0 -396.1441 2312125.0 -409.15646 5970610.0 -410.16403 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 2033937.0 -155.04668 548752.0 -167.03384 128117.0 -171.04161 404225.0 -181.0623 225729.0 -182.07018 113260.0 -197.05724 126881.0 -199.07289 3893596.0 -200.07626 232149.0 -213.08852 212882.0 -225.08861 702368.0 -227.10425 1205225.0 -243.09918 291530.0 -253.11993 475220.0 -255.0992 645179.0 -271.13055 207345.0 -299.16174 2118370.0 -300.16507 274983.0 -355.18796 132619.0 - -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: -PRECURSOR_MZ: 281.05115 -NUM PEAKS: 42 -71.08556 74461.0 -77.0386 64628.0 -80.97366 586863.0 -89.0153 208928.0 -91.01237 85916.0 -92.97369 72229.0 -98.9842 4482454.0 -116.95029 3770588.0 -118.94737 1215390.0 -122.98422 64591.0 -123.99202 78815.0 -124.99984 2971873.0 -126.0032 63270.0 -134.91643 245552.0 -136.91347 172618.0 -142.96594 5026030.0 -143.96932 101016.0 -144.96297 1636458.0 -160.97646 2289872.0 -162.9735 747365.0 -186.99208 3119233.0 -187.99542 124525.0 -188.98912 1009891.0 -204.95825 2480712.0 -205.96164 103497.0 -206.95528 1570275.0 -207.03236 73355.0 -208.95238 248674.0 -213.00775 98908.0 -222.9688 4028397.0 -223.97208 180951.0 -224.96584 2632706.0 -225.96913 108300.0 -226.96289 444535.0 -234.96884 295568.0 -236.96585 196482.0 -248.98448 6177992.0 -249.98782 362022.0 -250.98151 3846807.0 -251.98489 248168.0 -252.97859 660832.0 -447.34689 91499.0 - -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: -PRECURSOR_MZ: 293.02844 -NUM PEAKS: 34 -77.0386 421356.0 -79.05427 278159.0 -80.97366 1394054.0 -98.98419 22645338.0 -116.95029 8524398.0 -118.94736 2795825.0 -121.00492 490122.0 -124.99983 25511706.0 -126.00318 501832.0 -133.01364 486023.0 -136.99982 294183.0 -139.01546 2715797.0 -147.11688 5436283.0 -149.04483 7187765.0 -149.09596 7185001.0 -150.06763 973107.0 -156.98152 4251524.0 -158.97859 1871982.0 -172.97649 469079.0 -174.9921 1794910.0 -176.9891 513852.0 -201.00772 8390025.0 -202.01106 464587.0 -203.00476 2745060.0 -215.02339 1064935.0 -217.02051 359017.0 -277.01578 2989759.0 -278.01916 274178.0 -279.01282 1971624.0 -281.00986 360916.0 -285.00919 1587988.0 -291.03146 371552.0 -293.02844 262965.0 -400.98514 5521188.0 - -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: -PRECURSOR_MZ: 323.23441 -NUM PEAKS: 6 -71.08555 7247238.0 -81.98147 2287102.0 -98.98419 109890584.0 -111.99202 4660863.0 -112.99982 4695014.0 -113.13246 1843255.0 - -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 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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: -PRECURSOR_MZ: 258.0676 -NUM PEAKS: 44 -74.01513 253592.0 -75.02296 368350.0 -76.0308 188135.0 -86.01514 153645.0 -87.023 648973.0 -88.03079 1620102.0 -88.53249 239000.0 -98.01518 336487.0 -99.02296 422879.0 -100.03076 2264243.0 -100.53252 443285.0 -101.03862 2408269.0 -101.54028 436904.0 -114.53777 375448.0 -115.03605 142102.0 -115.05425 159265.0 -122.0151 145973.0 -126.04642 573025.0 -129.03354 405945.0 -149.03856 185878.0 -150.04637 530582.0 -152.06201 208017.0 -163.05411 160977.0 -174.04634 717312.0 -175.05417 433396.0 -176.06194 470496.0 -198.04637 454705.0 -199.0542 738576.0 -200.06201 6428866.0 -201.06981 4313462.0 -202.07762 10460324.0 -203.0809 1841535.0 -204.08455 143752.0 -207.0323 179256.0 -213.06967 154070.0 -214.07788 171289.0 -219.08048 502061.0 -229.06493 1103506.0 -230.07265 7278105.0 -231.07568 1254647.0 -257.05975 4307219.0 -258.0676 13283367.0 -259.07086 2587442.0 -260.08316 570557.0 - -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: -PRECURSOR_MZ: 258.0677 -NUM PEAKS: 137 -74.01515 3278.0 -75.02612 3386.0 -77.03861 3768.0 -80.06209 4792.0 -81.06993 32332.0 -82.07775 12325.0 -83.08555 26701.0 -84.0934 3265.0 -85.06485 2416.0 -86.03626 4571.0 -87.04413 6853.0 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-170.07242 12476.0 -171.08038 2940.0 -171.11678 3508.0 -172.08821 4064.0 -173.13245 2946.0 -174.04633 8236.0 -175.05389 6460.0 -175.07516 5503.0 -175.11168 3685.0 -176.06206 7382.0 -177.12738 2830.0 -178.07762 4559.0 -179.08539 2703.0 -179.1794 2905.0 -180.18268 3717.0 -180.98042 4835.0 -181.10109 2785.0 -181.19496 4123.0 -187.0542 2932.0 -187.11169 3688.0 -194.996 2614.0 -195.0805 2873.0 -198.04614 11596.0 -198.12787 3678.0 -199.05399 6226.0 -199.11185 5351.0 -200.06197 76592.0 -201.06992 48440.0 -202.07768 128911.0 -203.08096 27418.0 -204.09323 5654.0 -205.01677 2304.0 -206.10915 2597.0 -207.03235 10783.0 -209.09612 2452.0 -213.06984 3193.0 -213.0907 2317.0 -215.08531 4176.0 -217.10138 3074.0 -219.04695 4608.0 -219.11705 7117.0 -223.14821 2720.0 -225.04291 3668.0 -229.0015 8442.0 -229.10136 10767.0 -230.07266 96917.0 -231.07567 15542.0 -238.17177 2473.0 -240.1821 4130.0 -248.14314 2253.0 -250.07758 2433.0 -250.96765 4310.0 -254.01652 2566.0 -254.09647 3238.0 -257.05963 21060.0 -258.06769 217964.0 -259.07089 41866.0 -260.08344 6072.0 -260.14337 7176.0 -265.01996 4316.0 -266.99927 3709.0 -267.21103 2943.0 -277.07785 2359.0 -281.05121 5193.0 -289.18036 2342.0 -327.3045 2206.0 -361.02582 3270.0 -377.04804 2287.0 -400.98465 3401.0 -405.08231 2328.0 - -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: -PRECURSOR_MZ: 244.0883 -NUM PEAKS: 40 -87.04412 47077.0 -93.52692 210319.0 -94.07777 54513.0 -94.53471 413348.0 -95.04919 79184.0 -95.08557 77305.0 -105.52688 86777.0 -106.5347 441736.0 -107.03862 175579.0 -107.08556 175635.0 -107.54251 312084.0 -108.03384 209789.0 -108.09335 210543.0 -109.10123 47796.0 -112.03077 53097.0 -120.03384 44845.0 -121.02845 85478.0 -121.10119 88035.0 -122.04386 194897.0 -163.05409 70383.0 -186.04631 42437.0 -187.05412 216382.0 -188.06203 103409.0 -189.06979 378585.0 -190.07309 61188.0 -207.03233 89823.0 -211.0542 143603.0 -212.0623 72621.0 -213.06984 906759.0 -214.07307 276009.0 -215.08551 3386576.0 -216.08873 1016365.0 -217.09672 126624.0 -224.06209 48883.0 -242.07272 55682.0 -243.08073 130991.0 -244.08827 3917976.0 -245.09161 766683.0 -246.095 65155.0 -281.05118 48472.0 - -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: -PRECURSOR_MZ: 173.04709 -NUM PEAKS: 49 -74.01514 466520.0 -75.02299 768987.0 -76.0308 288087.0 -77.0386 1021210.0 -78.04645 142761.0 -85.00732 90807.0 -86.01514 299519.0 -87.023 386779.0 -88.03082 188166.0 -89.03862 999090.0 -90.04649 719160.0 -91.05429 220228.0 -98.01517 447352.0 -99.02298 272759.0 -100.03081 208825.0 -101.03865 379570.0 -102.04646 685892.0 -103.05428 390224.0 -104.02571 101803.0 -113.0386 266785.0 -114.04648 305592.0 -115.05427 8722235.0 -116.05759 1253217.0 -117.05731 603564.0 -118.04132 490143.0 -119.08559 160067.0 -122.01508 91960.0 -125.03865 373544.0 -126.04643 4718506.0 -127.05421 3927237.0 -128.06203 758245.0 -129.0573 2096144.0 -130.02879 415992.0 -133.06485 248184.0 -140.0495 169125.0 -142.06517 192730.0 -143.04918 2620050.0 -143.07297 1370969.0 -144.05254 386947.0 -145.05222 2768834.0 -146.05557 315754.0 -146.06812 159294.0 -155.0603 3414458.0 -156.06369 436930.0 -157.05217 164961.0 -159.06782 90563.0 -172.03926 364586.0 -173.04709 4004970.0 -174.05045 437334.0 - -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: -PRECURSOR_MZ: 196.0518 -NUM PEAKS: 25 -74.01513 141612.0 -83.04919 116326.0 -83.08556 134022.0 -84.02828 149099.0 -85.00732 112940.0 -86.01514 295574.0 -87.02299 405326.0 -88.03081 233943.0 -89.03863 392539.0 -98.01518 211081.0 -110.01516 104619.0 -111.02296 123043.0 -113.0386 640891.0 -114.04644 319678.0 -137.03865 307633.0 -138.04645 308922.0 -139.05424 6177216.0 -140.062 2336322.0 -141.06532 228447.0 -167.04915 425739.0 -168.05692 7280965.0 -169.06026 1047974.0 -196.0518 10461173.0 -196.11925 421679.0 -197.0551 1527041.0 - -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: -PRECURSOR_MZ: 158.0362 -NUM PEAKS: 51 -74.01514 162609.0 -75.02299 148183.0 -76.03079 574205.0 -77.0386 301361.0 -78.04645 85976.0 -81.06994 48045.0 -85.00732 25897.0 -85.06484 27189.0 -86.01513 39775.0 -86.10457 30267.0 -87.023 45013.0 -89.03863 33725.0 -97.10125 37902.0 -98.01514 44575.0 -98.07268 44641.0 -98.10906 39313.0 -101.03866 48142.0 -102.04646 2018102.0 -103.05426 537011.0 -104.0257 979188.0 -105.06994 297737.0 -113.05973 29410.0 -114.04648 27191.0 -115.05426 168036.0 -116.0621 30968.0 -117.06989 46295.0 -118.07771 23328.0 -128.06209 68633.0 -129.06988 181631.0 -130.04138 1310711.0 -131.04918 1218637.0 -132.05701 367864.0 -133.01363 34708.0 -133.06482 31888.0 -139.05421 26310.0 -141.06988 298931.0 -142.07773 39734.0 -152.06203 44872.0 -153.06982 61986.0 -155.08554 76393.0 -156.09334 247604.0 -157.02838 91001.0 -157.10118 139745.0 -158.03619 2234395.0 -159.03957 366073.0 -159.11679 24310.0 -160.05182 1480534.0 -161.05524 159774.0 -174.14027 39633.0 -176.04669 28529.0 -207.03233 23485.0 - -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: -PRECURSOR_MZ: 142.077 -NUM PEAKS: 16 -81.06955 44240.0 -86.01467 47419.0 -86.10411 66829.0 -87.02258 64063.0 -89.03818 194880.0 -98.01475 40447.0 -113.03805 88738.0 -115.0537 1565952.0 -116.05704 134729.0 -126.04575 49839.0 -139.05359 500853.0 -140.05696 87652.0 -141.0692 4024901.0 -142.077 3680908.0 -143.08035 407350.0 -207.03137 49345.0 - -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: -PRECURSOR_MZ: 142.077 -NUM PEAKS: 13 -86.01471 55460.0 -87.02255 63785.0 -89.03819 213185.0 -113.03806 89308.0 -114.04584 45599.0 -115.0537 1789221.0 -116.05703 186878.0 -126.04581 66149.0 -139.05357 538932.0 -140.05687 96504.0 -141.0692 4443998.0 -142.077 3888514.0 -143.08035 433165.0 - -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: -PRECURSOR_MZ: 156.09256 -NUM PEAKS: 36 -75.02259 27659.0 -76.03044 147908.0 -77.03824 83926.0 -85.1008 53118.0 -89.03818 47892.0 -95.08513 23008.0 -98.03577 18878.0 -99.11639 23415.0 -102.04602 36409.0 -113.03801 25895.0 -115.05371 368988.0 -116.05711 53059.0 -117.06933 37794.0 -119.08501 30904.0 -126.04583 33643.0 -127.05357 50578.0 -128.06145 271560.0 -129.06926 72531.0 -135.11618 33652.0 -139.05357 180191.0 -140.05699 33442.0 -141.0692 1722319.0 -142.07254 200888.0 -143.08485 20275.0 -150.02603 37914.0 -151.0535 52266.0 -152.0613 299468.0 -153.06909 362445.0 -154.07686 107513.0 -155.08476 642545.0 -156.09256 1710351.0 -157.09598 211240.0 -169.06392 17560.0 -174.13937 26427.0 -207.03134 17660.0 -400.98212 37498.0 - -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: -PRECURSOR_MZ: 156.09258 -NUM PEAKS: 44 -70.07742 281278.0 -71.08522 310258.0 -76.03046 89541.0 -77.03825 55801.0 -79.05391 55147.0 -82.07738 115451.0 -83.08518 271458.0 -84.09304 302050.0 -85.06448 20893.0 -85.10081 734397.0 -86.01477 19986.0 -86.10413 51629.0 -89.0382 42077.0 -96.09295 71952.0 -97.10079 554008.0 -98.10859 115823.0 -99.1164 44544.0 -102.04597 28699.0 -111.11635 35661.0 -115.05373 378772.0 -116.05704 45071.0 -117.06934 27454.0 -119.08499 53271.0 -121.06427 15459.0 -124.12412 15234.0 -125.1319 25526.0 -126.04584 23926.0 -126.13976 95029.0 -127.05366 26189.0 -128.06146 196664.0 -129.06928 86135.0 -139.0536 114306.0 -141.0692 1498782.0 -142.07256 165959.0 -150.026 36802.0 -151.02328 32491.0 -152.0613 175193.0 -153.06915 227183.0 -154.07687 79056.0 -155.08476 261948.0 -156.09258 1035290.0 -157.09595 147243.0 -192.18619 29512.0 -207.03134 24970.0 - -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: -PRECURSOR_MZ: 156.09256 -NUM PEAKS: 25 -75.02264 28280.0 -76.03045 75158.0 -77.03826 37965.0 -85.10081 114562.0 -86.10413 29188.0 -87.02254 35303.0 -89.03821 54987.0 -102.04598 42600.0 -115.0537 561257.0 -116.05705 49588.0 -126.04581 59336.0 -127.05366 62254.0 -128.06146 316268.0 -129.06926 155068.0 -139.05359 86941.0 -141.0692 2618273.0 -142.07259 292109.0 -150.04565 40194.0 -151.05353 38707.0 -152.0613 222595.0 -153.06912 314230.0 -154.07695 129710.0 -155.08475 213144.0 -156.09256 1084856.0 -157.09592 141546.0 - -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: -PRECURSOR_MZ: 156.09253 -NUM PEAKS: 42 -70.07739 18450.0 -71.0852 30751.0 -76.03043 154737.0 -76.5321 23824.0 -77.03824 102126.0 -79.05389 16173.0 -81.06955 18259.0 -82.07736 199696.0 -83.08517 308718.0 -84.09302 81900.0 -85.1008 48045.0 -87.02254 20687.0 -89.0382 36063.0 -99.11639 31420.0 -102.04595 26679.0 -113.03802 19299.0 -115.0537 305084.0 -116.05704 37400.0 -117.06933 25547.0 -126.04579 41145.0 -127.05359 34876.0 -128.06145 185979.0 -129.06926 57670.0 -132.09283 21056.0 -139.05356 162189.0 -140.05701 30934.0 -141.06918 1149178.0 -142.07256 143194.0 -143.08472 34383.0 -145.06404 26948.0 -150.04575 27910.0 -151.05347 54367.0 -152.0613 283532.0 -153.06908 367309.0 -154.0769 81001.0 -155.08472 591765.0 -156.09253 1513867.0 -157.09587 193738.0 -159.11597 41362.0 -169.06387 27472.0 -179.05945 21372.0 -253.01535 22375.0 - -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: -PRECURSOR_MZ: 156.09256 -NUM PEAKS: 32 -75.02263 16910.0 -76.03045 48687.0 -77.03825 29273.0 -78.0461 22203.0 -87.02254 25879.0 -89.03819 23120.0 -90.04604 18055.0 -98.10857 27886.0 -111.11634 24652.0 -113.03799 21354.0 -115.0537 332081.0 -116.05702 41405.0 -120.09281 19872.0 -126.04585 33431.0 -127.05359 15987.0 -128.06146 134628.0 -129.06923 30601.0 -133.10056 29540.0 -139.05356 47243.0 -140.05695 16976.0 -141.06918 1423198.0 -142.07254 170376.0 -150.02592 20850.0 -151.02338 30021.0 -151.05344 26329.0 -152.06128 138216.0 -153.06908 163300.0 -155.08472 191231.0 -156.09256 660211.0 -157.09598 84252.0 -225.04181 26777.0 -227.0211 17072.0 - -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: -PRECURSOR_MZ: 156.09254 -NUM PEAKS: 34 -71.08521 34697.0 -75.02265 32928.0 -76.03043 227511.0 -76.53211 39760.0 -77.03825 128788.0 -84.09303 49757.0 -85.1008 49226.0 -87.02254 41516.0 -89.0382 63236.0 -98.10859 35998.0 -102.04598 42781.0 -113.03807 33469.0 -115.05372 625424.0 -116.05705 75735.0 -126.04582 68910.0 -127.0536 65767.0 -128.06145 296686.0 -129.06926 148084.0 -135.11623 25714.0 -139.05357 212772.0 -140.06151 46108.0 -141.0692 2568076.0 -142.07256 303407.0 -145.10054 63073.0 -150.04568 72583.0 -151.05348 90837.0 -152.06131 505871.0 -153.06909 646457.0 -154.0769 157701.0 -155.08473 705822.0 -156.09254 2096348.0 -157.09592 266269.0 -169.06392 45131.0 -179.05951 30854.0 - -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: -PRECURSOR_MZ: 256.1235 -NUM PEAKS: 56 -84.09302 44874.0 -93.52644 41870.0 -94.53421 69040.0 -100.03033 53251.0 -101.03818 85749.0 -106.53419 95282.0 -107.54205 50144.0 -112.03021 107460.0 -113.03803 365730.0 -113.53976 85517.0 -114.04592 97579.0 -118.53413 173837.0 -119.03583 80103.0 -119.08495 76773.0 -119.54194 748667.0 -120.04584 417932.0 -120.54748 109608.0 -125.03799 174076.0 -125.53972 45009.0 -126.04582 331602.0 -126.54748 95571.0 -127.05364 216975.0 -127.55535 40634.0 -128.06143 85548.0 -133.04108 180450.0 -133.54276 38966.0 -187.05333 39058.0 -189.06879 43220.0 -200.06111 41458.0 -202.07666 56767.0 -207.03134 121316.0 -211.00746 40748.0 -213.06863 83013.0 -215.08434 120370.0 -224.06088 87081.0 -226.07658 386192.0 -227.03868 91324.0 -228.09245 86886.0 -229.10039 79651.0 -237.0687 231618.0 -238.07729 120029.0 -239.08438 2189590.0 -240.09297 962568.0 -241.10016 2687882.0 -242.10338 549457.0 -243.10677 55507.0 -248.06087 43272.0 -250.0766 292548.0 -251.07977 71353.0 -252.09218 502862.0 -253.10005 176108.0 -254.10802 54153.0 -255.11569 538998.0 -256.12347 3696712.0 -257.12677 762017.0 -258.13043 71129.0 - -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: -PRECURSOR_MZ: 277.03479 -NUM PEAKS: 71 -72.98399 280016.0 -74.01512 739952.0 -75.02296 890446.0 -77.0386 262796.0 -82.945 237399.0 -83.97619 262549.0 -84.984 459258.0 -86.96327 517055.0 -86.99966 230944.0 -93.03357 256242.0 -93.06996 292013.0 -96.98403 407852.0 -97.99183 287675.0 -98.99963 331255.0 -106.94502 244617.0 -108.98401 2997934.0 -109.99181 474163.0 -110.98105 914913.0 -110.99963 2284377.0 -112.00745 700441.0 -112.99664 607906.0 -114.0045 181482.0 -125.98669 364185.0 -126.99452 278984.0 -128.00236 493726.0 -129.01018 480966.0 -132.96066 1944574.0 -134.95769 1230944.0 -136.95476 198017.0 -139.00575 2145321.0 -140.00913 203534.0 -141.00279 855418.0 -142.98944 225127.0 -144.96059 767387.0 -145.96846 192102.0 -146.97626 2155512.0 -147.9796 194420.0 -148.97333 1144406.0 -150.02663 183575.0 -150.97038 165562.0 -155.99719 412644.0 -160.95552 1342911.0 -161.96332 7557064.0 -162.95254 1492248.0 -163.96033 4911431.0 -164.96372 522095.0 -165.95741 787059.0 -172.96675 2544409.0 -173.96996 199556.0 -174.97108 7107826.0 -175.97893 1542595.0 -176.96816 3867430.0 -177.97598 908012.0 -178.9652 605115.0 -183.99214 641692.0 -184.99992 16328618.0 -186.00324 1614128.0 -186.99692 5257593.0 -188.00026 449256.0 -219.96883 2690380.0 -220.9722 232364.0 -221.96587 1754729.0 -223.96291 285691.0 -241.06258 1361299.0 -242.06593 174547.0 -243.05969 431403.0 -276.03146 6308882.0 -277.03479 827136.0 -278.02847 4101512.0 -279.03183 541891.0 -280.02557 670761.0 - -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: -PRECURSOR_MZ: 210.1277 -NUM PEAKS: 18 -90.0402 131293.0 -92.06209 125815.0 -115.05425 57718.0 -167.07295 147980.0 -168.08072 119610.0 -169.08867 77651.0 -181.08403 77903.0 -182.09634 189630.0 -193.08867 71065.0 -194.09638 320614.0 -195.10417 248704.0 -208.11217 54751.0 -209.12 126899.0 -210.12767 4420062.0 -211.13098 707945.0 -212.13423 49401.0 -281.21387 379867.0 -282.2171 84269.0 - -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: -PRECURSOR_MZ: 164.0831 -NUM PEAKS: 45 -77.03859 1498345.0 -78.04644 678582.0 -79.05426 516343.0 -81.06992 132229.0 -89.03861 280178.0 -91.05427 2556857.0 -92.06207 329393.0 -93.06993 1213811.0 -94.04137 1460664.0 -95.04918 667801.0 -95.08555 663185.0 -102.04642 355470.0 -103.05424 4203378.0 -104.05759 422119.0 -105.03352 457077.0 -106.04134 155068.0 -107.04916 1389070.0 -108.05697 213246.0 -110.03627 465786.0 -115.05424 1217845.0 -116.06208 272820.0 -117.06988 1839836.0 -118.07769 716669.0 -119.08556 537274.0 -121.0648 4498169.0 -122.03622 3051862.0 -122.06814 386597.0 -123.04401 3124574.0 -124.04749 408478.0 -129.06985 120172.0 -131.04916 4808452.0 -132.0525 579684.0 -134.03618 167471.0 -135.04404 620262.0 -135.08043 244393.0 -136.0519 268958.0 -145.06476 1355467.0 -146.0726 754030.0 -147.0804 1535276.0 -148.05179 274697.0 -149.05963 9142659.0 -150.06297 829935.0 -163.07532 318554.0 -164.0831 12008478.0 -165.08644 1301061.0 - -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: -PRECURSOR_MZ: 304.09879 -NUM PEAKS: 88 -77.03818 39241.0 -78.04603 38351.0 -81.06947 35469.0 -82.05214 62772.0 -84.04399 364196.0 -85.10076 175203.0 -86.00547 56395.0 -93.04429 283679.0 -94.04752 72840.0 -96.0928 53939.0 -98.03574 39923.0 -100.02103 36450.0 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590407.0 -75.02258 1681216.0 -76.03039 1078876.0 -77.03818 246443.0 -79.92522 393152.0 -80.00307 336619.0 -81.92318 472293.0 -84.98355 466105.0 -85.10076 243229.0 -86.01467 616139.0 -87.02253 623974.0 -89.52952 565085.0 -93.01086 2930400.0 -93.51254 337239.0 -94.00937 940022.0 -96.98356 243908.0 -98.01463 1002304.0 -99.02244 1019980.0 -102.04589 264631.0 -111.02235 590826.0 -113.03796 346184.0 -122.0145 254173.0 -123.02226 320284.0 -125.03793 442830.0 -126.04575 1181286.0 -149.02257 556672.0 -150.04558 4093446.0 -151.05334 3083610.0 -152.06114 17103588.0 -153.0645 1867037.0 -169.06381 645588.0 -179.05934 791575.0 -186.02202 2239139.0 -187.02982 1409602.0 -188.01904 840718.0 -189.02684 410334.0 -207.03124 252990.0 -221.99858 24157000.0 -223.00188 2961819.0 -223.99553 15726746.0 -224.99886 1559392.0 -225.99255 2563470.0 - -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: -PRECURSOR_MZ: 255.95943 -NUM PEAKS: 58 -74.01473 698100.0 -75.02258 1941166.0 -75.52422 192835.0 -79.92522 359834.0 -80.00307 279090.0 -81.92317 399081.0 -85.00689 447730.0 -86.01466 545204.0 -87.02254 452181.0 -89.52946 220129.0 -92.00301 737016.0 -93.01086 3174334.0 -93.51252 391095.0 -94.00938 897673.0 -96.98351 471628.0 -98.01463 1174935.0 -99.02243 1175632.0 -106.50992 414186.0 -108.98346 260083.0 -109.99125 1987762.0 -110.49288 372671.0 -110.98973 1500532.0 -111.02236 377739.0 -111.49136 237804.0 -111.98829 208536.0 -122.01444 458058.0 -123.02227 760680.0 -124.03013 345115.0 -125.03793 528217.0 -127.97947 415672.0 -128.97792 368087.0 -136.00671 185564.0 -149.03777 882586.0 -150.04553 5257708.0 -151.05328 2929650.0 -152.05661 294128.0 -160.00652 342816.0 -169.06383 433735.0 -179.0593 542528.0 -184.00639 307333.0 -185.01408 353085.0 -186.022 17766624.0 -187.02533 2282768.0 -188.01901 5770607.0 -189.02237 683607.0 -219.98288 613893.0 -220.99075 8372300.0 -221.99403 1479334.0 -222.98776 5499068.0 -223.99107 755122.0 -224.98479 904449.0 -255.95943 13463077.0 -256.96277 1702580.0 -257.95645 12969940.0 -258.95987 1639102.0 -259.95346 4283280.0 -260.95688 517672.0 -261.95062 448898.0 - -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: -PRECURSOR_MZ: 255.9595 -NUM PEAKS: 50 -74.01473 800654.0 -75.02258 1978542.0 -79.92521 332985.0 -80.00304 261413.0 -81.92317 358491.0 -85.00687 349108.0 -86.01469 555181.0 -87.02253 477938.0 -92.00301 865518.0 -93.01085 2979146.0 -93.51255 333073.0 -94.00935 898327.0 -96.9835 483511.0 -98.01463 1144045.0 -99.02244 1102183.0 -106.5099 439622.0 -108.98335 257970.0 -109.99123 1988575.0 -110.4929 367927.0 -110.98973 1561575.0 -122.01446 377925.0 -123.02228 703266.0 -124.03014 373989.0 -125.03794 507334.0 -127.97944 483873.0 -128.97795 511451.0 -136.00678 250303.0 -150.04555 5197884.0 -151.05333 2833962.0 -152.05667 265904.0 -160.00655 428044.0 -169.06383 405328.0 -179.0594 535093.0 -184.00639 364102.0 -185.01428 486235.0 -186.022 14344904.0 -187.02531 1947410.0 -188.019 4637896.0 -189.02234 578939.0 -219.98291 929371.0 -220.99095 630096.0 -221.98 631869.0 -222.9881 386702.0 -255.95947 24666394.0 -256.9628 3082541.0 -257.95642 24245546.0 -258.95981 3165135.0 -259.95346 7930494.0 -260.95685 878036.0 -261.95056 901455.0 - -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: -PRECURSOR_MZ: 289.92108 -NUM PEAKS: 81 -73.51101 142303.0 -74.01492 724524.0 -75.02277 818142.0 -79.92543 209273.0 -83.97596 254436.0 -85.0071 520754.0 -86.01489 383943.0 -87.02274 339438.0 -92.00324 2230809.0 -92.50491 374855.0 -93.0018 790784.0 -96.98377 550081.0 -98.01488 1229319.0 -99.0227 992753.0 -106.51019 278562.0 -107.97586 168416.0 -108.98372 719188.0 -109.99153 3239478.0 -110.49319 399941.0 -110.99003 1828994.0 -111.02264 227780.0 -111.49168 254298.0 -111.98856 315403.0 -120.96438 189954.0 -121.0645 202745.0 -122.01477 634872.0 -123.02258 932459.0 -124.03044 320062.0 -126.97197 1014482.0 -127.4759 282399.0 -127.97049 972350.0 -128.47436 331124.0 -128.96898 363425.0 -132.98355 198505.0 -133.99139 172276.0 -135.0226 259461.0 -144.96024 481200.0 -145.95876 597010.0 -146.01471 200768.0 -146.95718 364240.0 -147.02243 623489.0 -148.03024 334496.0 -149.03812 727570.0 -150.04593 3986756.0 -151.04927 446630.0 -158.99902 215793.0 -160.00693 156295.0 -169.96794 193315.0 -182.99895 167833.0 -184.00685 1861817.0 -185.0146 1289750.0 -186.00389 740871.0 -187.01161 383634.0 -193.96785 254275.0 -195.96487 148442.0 -203.02521 299804.0 -207.03175 238738.0 -213.02081 359956.0 -218.97575 171398.0 -219.98349 14036612.0 -220.98682 1925087.0 -221.98047 8963622.0 -222.98381 1199525.0 -223.97754 1563322.0 -224.98106 153684.0 -253.94441 351172.0 -254.95229 7903185.0 -255.95554 1315954.0 -256.94931 7101440.0 -257.95252 1068678.0 -258.94644 2237486.0 -259.9494 226019.0 -260.94354 183502.0 -289.92108 10979791.0 -290.92441 1450023.0 -291.91809 13897702.0 -292.92145 1823634.0 -293.9151 6759612.0 -294.91834 906188.0 -295.91202 1424174.0 -296.91538 172025.0 - -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: -PRECURSOR_MZ: 289.92032 -NUM PEAKS: 63 -74.01472 759782.0 -75.02257 815961.0 -79.92521 501562.0 -81.92316 550676.0 -83.97572 272618.0 -84.98354 480060.0 -86.01467 488527.0 -87.02251 331956.0 -92.00299 2372045.0 -92.50468 352514.0 -93.00156 798398.0 -96.98348 504122.0 -98.01462 1119916.0 -99.02242 1043145.0 -108.98341 718757.0 -109.99123 3077997.0 -110.49287 384053.0 -110.98972 1869323.0 -111.98826 300586.0 -122.01444 531434.0 -123.02226 799142.0 -124.03014 276124.0 -126.97161 1067457.0 -127.47557 371123.0 -127.97012 1056140.0 -128.47406 342455.0 -128.96864 347338.0 -135.02228 288019.0 -144.95984 505584.0 -145.95836 567832.0 -146.95686 415182.0 -147.02208 653545.0 -148.02983 345861.0 -149.03774 1235591.0 -150.04553 3486860.0 -151.04884 390748.0 -169.9675 466282.0 -171.96455 294304.0 -184.00636 2128566.0 -185.01421 1194212.0 -186.00339 819294.0 -187.01115 359814.0 -193.96738 260768.0 -203.02473 269819.0 -207.0312 260920.0 -213.02023 328273.0 -219.98288 11055293.0 -220.98624 1584601.0 -221.97989 7185202.0 -222.98323 912111.0 -223.97691 1194712.0 -253.94373 568979.0 -254.9521 348957.0 -255.94086 582666.0 -256.94925 351922.0 -289.92032 19992814.0 -290.92371 2571285.0 -291.9173 25831694.0 -292.92059 3338852.0 -293.91428 12615353.0 -294.91745 1666443.0 -295.91119 2720361.0 -296.91449 362984.0 - -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: -PRECURSOR_MZ: 391.80286 -NUM PEAKS: 128 -72.08852 201930.0 -73.02805 284941.0 -79.92522 438784.0 -83.97569 286591.0 -85.02804 322933.0 -85.10076 554299.0 -86.01465 238814.0 -89.98734 320235.0 -90.49128 431437.0 -90.99515 301618.0 -91.48975 134384.0 -94.96787 248983.0 -95.97566 139345.0 -97.00676 191623.0 -98.01463 413426.0 -99.04359 227869.0 -100.05137 255527.0 -106.94436 240643.0 -107.47171 227653.0 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-183.98775 272950.0 -191.95164 200456.0 -195.90106 459831.0 -196.89958 890917.0 -197.40108 145045.0 -197.8981 916404.0 -198.8965 361394.0 -199.89504 144184.0 -207.03114 369551.0 -214.92053 153457.0 -215.95163 695389.0 -216.95967 743588.0 -217.9487 542218.0 -218.95664 418495.0 -219.94554 128950.0 -239.88622 145745.0 -250.92084 130193.0 -251.92813 4029834.0 -252.93138 746400.0 -253.92514 3919401.0 -254.92844 513169.0 -255.92226 1258472.0 -256.92569 153931.0 -261.88882 150043.0 -263.88599 175484.0 -273.84711 130049.0 -285.8891 606047.0 -286.89694 878212.0 -287.88602 755911.0 -288.8941 632162.0 -290.89102 486742.0 -321.86533 7858769.0 -322.86871 988244.0 -323.8623 12660539.0 -324.86554 1657437.0 -325.85934 7296839.0 -326.86261 995616.0 -327.85635 2465626.0 -328.85919 319403.0 -329.85333 388814.0 -356.83404 2286722.0 -357.83737 447865.0 -358.83102 5390310.0 -359.83414 657417.0 -360.82806 4199480.0 -361.83139 569049.0 -362.82504 1804370.0 -364.82205 417081.0 -391.80286 5619000.0 -392.80615 752533.0 -393.79974 12035656.0 -394.80307 1579663.0 -395.79675 11249869.0 -396.80011 1465218.0 -397.79373 6257266.0 -398.79715 768263.0 -399.7908 1981634.0 -400.79437 286563.0 -401.78775 270552.0 - -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: -PRECURSOR_MZ: 391.80396 -NUM PEAKS: 130 -73.0071 322859.0 -79.92542 269887.0 -81.92338 222556.0 -83.97598 291019.0 -85.00708 309259.0 -86.01491 210657.0 -89.98759 309280.0 -90.49154 467081.0 -90.98609 310809.0 -91.49001 166132.0 -95.97588 238066.0 -97.007 206689.0 -98.01488 409554.0 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13284.0 -208.07289 17885.0 -208.12437 13806.0 -209.1326 9982.0 -210.10397 15635.0 -211.0752 9773.0 -213.09102 31085.0 -215.08533 9632.0 -216.09352 9217.0 -217.12218 20392.0 -221.08461 22414.0 -222.08371 9288.0 -223.09651 10435.0 -223.13255 15717.0 -225.04279 20057.0 -226.99532 20128.0 -227.0397 12919.0 -237.14844 13509.0 -241.12259 9214.0 -266.99887 24916.0 -281.051 11337.0 -301.01419 24282.0 -302.01346 9684.0 -325.98633 10304.0 -434.99991 28265.0 - -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: -PRECURSOR_MZ: 169.06355 -NUM PEAKS: 15 -77.03855 13985773.0 -78.04641 6440518.0 -79.05421 13785747.0 -91.05423 1772922.0 -95.04913 2584242.0 -107.04911 132476440.0 -108.05238 18012446.0 -109.01057 2088900.0 -121.01058 1346309.0 -137.00552 3483633.0 -139.02115 4352836.0 -165.07846 1702527.0 -168.0603 31533380.0 -169.06355 2692264.0 -170.05605 1511835.0 - -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: -PRECURSOR_MZ: 382.15558 -NUM PEAKS: 56 -69.06985 1386066.0 -71.08551 3755809.0 -77.03856 3975737.0 -79.05421 3165082.0 -85.10116 5179414.0 -87.02631 1468709.0 -89.03855 1539374.0 -90.03722 2217198.0 -91.05422 11894774.0 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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: 232.15689 -NUM PEAKS: 14 -67.05419 99445.0 -71.08549 612882.0 -85.10113 824194.0 -92.06203 194851.0 -93.05728 6788505.0 -94.06062 462636.0 -99.11676 168947.0 -113.13238 107321.0 -119.03651 117681.0 -135.08031 192830.0 -136.0518 68106.0 -137.07086 112688.0 -137.13245 79465.0 -232.15689 102676.0 - -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: -PRECURSOR_MZ: 223.08376 -NUM PEAKS: 13 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2073963.0 -121.06481 17876296.0 -122.03622 16433522.0 -123.04401 14313861.0 -124.04746 1391550.0 -131.04916 21452668.0 -132.0525 2448547.0 -135.08041 3415573.0 -136.05194 1210396.0 -145.06485 6384264.0 -146.07265 10803196.0 -147.08041 8954100.0 -148.05185 1528119.0 -149.05975 64815004.0 -150.06306 6447718.0 -163.07547 2167101.0 -164.08327 99001672.0 -165.08655 10703980.0 - -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: -PRECURSOR_MZ: 198.17252 -NUM PEAKS: 26 -72.04433 6710635.0 -73.02837 162125.0 -79.0542 142565.0 -82.07768 93334.0 -84.09334 97522.0 -88.06308 239941.0 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Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -PRECURSOR_MZ: 176.0831 -NUM PEAKS: 15 -77.03851 12413588.0 -79.05418 2770657.0 -91.05418 27233766.0 -92.05753 2408918.0 -93.06984 23636872.0 -94.07318 2415164.0 -103.05415 11250270.0 -107.04906 13986535.0 -115.05415 3995070.0 -119.04916 2507454.0 -121.06467 219477808.0 -122.06789 19132906.0 -135.08028 2299688.0 -150.10379 34745016.0 -151.10715 3701689.0 - -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: -PRECURSOR_MZ: 199.16904 -NUM PEAKS: 28 -71.08548 895415.0 -73.02837 5156798.0 -76.03072 1214276.0 -77.03852 3093192.0 -78.04636 1087939.0 -79.05418 1180550.0 -85.10112 1315713.0 -87.04404 684152.0 -91.05419 1105777.0 -92.02561 2237749.0 -93.03347 1386509.0 -94.04128 4104931.0 -95.08548 823342.0 -104.0256 3619733.0 -105.03346 2695674.0 -107.04908 4141914.0 -120.02057 2257838.0 -121.0283 55113548.0 -122.03603 13049357.0 -123.03946 1459704.0 -135.04392 2120256.0 -148.05171 1267145.0 -149.05963 13398262.0 -150.06299 1092220.0 -163.06265 574004.0 -165.05456 49838276.0 -166.06229 17349064.0 -167.06552 1508898.0 - -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: -PRECURSOR_MZ: 195.117 -NUM PEAKS: 20 -77.03855 5389458.0 -79.05421 4090008.0 -91.05421 21675608.0 -103.0542 2566290.0 -105.06989 10299226.0 -107.04911 5100890.0 -107.0855 27567084.0 -108.08883 3353966.0 -115.0542 12342703.0 -116.0575 2082300.0 -117.06982 7053990.0 -119.08553 1834687.0 -121.06476 6581492.0 -122.07254 13670228.0 -133.0648 4368926.0 -135.08032 165909760.0 -136.08368 15962610.0 -149.09615 1761594.0 -150.10387 89620784.0 -151.10716 8557540.0 - -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: -PRECURSOR_MZ: 301.13068 -NUM PEAKS: 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2040934.0 -93.01958 775791.0 -96.05557 4506557.0 -99.00108 1263502.0 -102.01202 1112117.0 -105.54403 1785861.0 -110.0461 807859.0 -111.05392 7212473.0 -112.07424 930284.0 -113.0557 1330194.0 -115.05418 790202.0 -116.02765 1973695.0 -127.00722 1417881.0 -128.0276 2973641.0 -131.0637 828445.0 -136.0869 5352872.0 -138.07736 3666612.0 -139.08518 2800551.0 -142.03075 1895140.0 -151.09781 914941.0 -152.09302 3772217.0 -153.11337 1983339.0 -156.03372 6056552.0 -156.05887 1058112.0 -157.04163 6194066.0 -168.04639 911356.0 -169.05418 766813.0 -170.04941 58974840.0 -171.05264 4047708.0 -172.04517 2609501.0 -182.04942 849184.0 -183.06998 1425252.0 -184.06519 7813235.0 -185.07294 73280256.0 -186.07622 6837955.0 -187.06862 2984155.0 -198.08075 2837566.0 -199.08861 1085880.0 -209.08556 1735528.0 -210.08063 1568287.0 -224.09639 1571875.0 -226.11195 65086484.0 -227.11525 3828332.0 -228.10765 2783331.0 -241.13538 15701413.0 -242.13886 1518105.0 - -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: -PRECURSOR_MZ: 268.14548 -NUM PEAKS: 14 -70.03996 2001046.0 -112.05045 3039869.0 -115.05418 3695384.0 -139.05411 1034262.0 -141.06975 4794412.0 -142.07767 946852.0 -151.05421 697161.0 -152.06197 3098720.0 -153.06979 1325678.0 -168.11317 6733095.0 -169.06484 3456734.0 -169.1165 612546.0 -170.0725 59359012.0 -171.07579 7524659.0 - -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: -PRECURSOR_MZ: 327.9649 -NUM PEAKS: 28 -69.06983 163766.0 -70.07768 228343.0 -71.08549 222025.0 -81.06986 237247.0 -83.08546 153263.0 -85.10113 314494.0 -97.10114 342605.0 -104.06199 81990.0 -111.11677 185421.0 -112.05042 535786.0 -115.05417 553083.0 -139.05409 165099.0 -141.06975 755269.0 -142.07767 139800.0 -151.05414 105957.0 -152.06194 479625.0 -153.06976 269664.0 -155.08534 101273.0 -161.13242 92189.0 -168.1131 1584340.0 -169.06471 521926.0 -169.11647 125849.0 -170.07251 8176887.0 -171.07588 1059286.0 -183.08048 111714.0 -211.07524 130781.0 -212.08307 108331.0 -262.09763 109571.0 - -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: -PRECURSOR_MZ: 342.01697 -NUM PEAKS: 38 -99.02285 328464.0 -108.98392 865011.0 -109.99172 435226.0 -110.98093 288436.0 -115.05418 1181608.0 -122.99947 357741.0 -128.06197 422065.0 -129.06976 302413.0 -137.98662 520927.0 -144.05688 330343.0 -144.96046 499810.0 -146.95747 353995.0 -149.0152 640167.0 -150.02296 273594.0 -158.97627 667334.0 -160.97327 409390.0 -161.96741 644780.0 -162.9706 331277.0 -163.96533 749610.0 -172.95557 27176388.0 -173.95885 2007956.0 -174.95252 17634676.0 -175.95584 1283195.0 -176.94952 2970396.0 -176.96063 288623.0 -178.01785 725446.0 -212.98671 486669.0 -213.99327 1311104.0 -215.0023 699516.0 -215.99046 897578.0 -216.99942 308211.0 -292.91284 8300628.0 -293.9162 842811.0 -294.91058 13011687.0 -295.91388 1369025.0 -296.90784 5918378.0 -297.91116 614435.0 -298.90494 822871.0 - -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: -PRECURSOR_MZ: 341.98236 -NUM PEAKS: 41 -69.06983 605682.0 -71.08549 1346054.0 -75.02288 290427.0 -83.08547 788379.0 -84.09333 322227.0 -85.10114 1722083.0 -99.11679 490676.0 -108.98392 897735.0 -109.99174 422856.0 -110.98095 306564.0 -113.13239 301271.0 -122.99952 414988.0 -137.98657 405753.0 -144.05688 297677.0 -144.96043 471322.0 -149.01524 674252.0 -150.02307 293291.0 -158.97623 687270.0 -160.97318 479657.0 -161.96741 1734091.0 -163.03079 396900.0 -163.9653 1709017.0 -172.95555 28704702.0 -173.95886 2142433.0 -174.95252 18239028.0 -175.95581 1365118.0 -176.94954 2910022.0 -178.01787 808486.0 -212.98679 645968.0 -213.99327 3064700.0 -215.00243 1406187.0 -215.9904 2006515.0 -216.9996 551687.0 -217.98741 364509.0 -292.91284 7100940.0 -293.91602 763374.0 -294.91058 10981566.0 -295.91385 1209662.0 -296.90781 5000881.0 -297.91119 542667.0 -298.90488 682780.0 - -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: -PRECURSOR_MZ: 263.14297 -NUM PEAKS: 39 -69.06983 230523.0 -70.07768 319409.0 -75.02291 296670.0 -77.03853 230908.0 -82.03994 3703642.0 -83.04775 1577285.0 -89.03854 701546.0 -90.04639 143639.0 -91.05419 142655.0 -98.99956 176193.0 -103.05417 139214.0 -110.03481 136575.0 -110.99955 569166.0 -112.00736 131241.0 -112.99654 257913.0 -115.05417 242441.0 -125.01518 3471030.0 -126.01853 337461.0 -127.0122 1265368.0 -128.06194 269496.0 -129.06976 248019.0 -138.10252 283036.0 -138.99443 8563099.0 -139.0056 956118.0 -139.05414 137191.0 -139.99773 672729.0 -140.99141 2829586.0 -141.0697 134322.0 -141.99487 232064.0 -153.01007 615569.0 -154.06213 182754.0 -155.00702 231841.0 -180.03221 823758.0 -182.02916 253428.0 -209.07257 141305.0 -222.04279 12252442.0 -223.04598 1545564.0 -224.03973 3883051.0 -225.04289 435409.0 - -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: -PRECURSOR_MZ: 281.051 -NUM PEAKS: 36 -69.06982 533773.0 -70.03994 699037.0 -75.0229 467380.0 -77.03851 399180.0 -82.03992 5777418.0 -83.04773 1663526.0 -89.03851 1198743.0 -90.04636 262107.0 -91.05418 374843.0 -98.9995 302760.0 -110.03477 260018.0 -110.99952 893010.0 -112.00734 225022.0 -112.99651 334409.0 -115.05415 464896.0 -125.01515 6276448.0 -126.01849 502549.0 -127.01217 2107954.0 -128.06189 508023.0 -129.06972 367757.0 -138.10249 505556.0 -138.9944 11083820.0 -139.00558 1392188.0 -139.99771 861513.0 -140.99138 3685021.0 -141.99484 277154.0 -153.01004 1102648.0 -154.01787 234327.0 -154.07761 266734.0 -155.00702 385407.0 -180.03215 1020042.0 -182.02918 301659.0 -222.04272 22496814.0 -223.04594 2719298.0 -224.03964 7385835.0 -225.04286 856076.0 - -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: -PRECURSOR_MZ: 326.96561 -NUM PEAKS: 64 -70.07764 737601.0 -82.03991 5868483.0 -89.03848 1399632.0 -99.02286 484080.0 -102.04631 2278110.0 -103.05409 660988.0 -112.05039 2057378.0 -115.05411 632186.0 -117.05714 859039.0 -117.06971 884883.0 -123.00587 2483558.0 -124.00731 454429.0 -125.01508 2013572.0 -127.01215 445914.0 -129.06966 579856.0 -131.0853 503051.0 -136.00726 692604.0 -137.01512 2347722.0 -138.02919 803342.0 -139.03717 800081.0 -141.01642 390501.0 -141.06963 710013.0 -149.02112 897198.0 -151.05408 779751.0 -152.02602 1280283.0 -152.06189 768012.0 -158.97612 23703054.0 -159.97949 1618777.0 -160.97316 15046208.0 -161.97653 1192506.0 -162.97017 2516652.0 -165.01012 865587.0 -165.06978 421260.0 -166.01785 2756085.0 -167.02556 601001.0 -168.01489 964522.0 -171.9839 3775804.0 -172.99181 1695070.0 -173.98103 2333441.0 -174.98883 1140128.0 -179.0602 491500.0 -181.04446 575413.0 -184.97314 521446.0 -200.98666 5612651.0 -201.99005 595412.0 -202.98369 3708155.0 -204.03226 2173977.0 -204.98065 825189.0 -206.02946 494139.0 -221.0741 1022505.0 -225.06853 432570.0 -241.01627 478951.0 -245.05893 460384.0 -252.00844 492845.0 -252.07355 1090086.0 -270.01923 35300852.0 -271.02261 4204284.0 -272.0162 23083576.0 -273.01965 2514692.0 -274.01318 3837564.0 -275.01691 398447.0 -292.12088 1457996.0 -294.11774 476673.0 -314.09155 433641.0 - -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: -PRECURSOR_MZ: 403.98187 -NUM PEAKS: 47 -71.08548 197641.0 -75.02289 268173.0 -79.05419 153378.0 -81.06985 653397.0 -95.08546 260880.0 -96.09327 168882.0 -99.04402 202158.0 -109.10114 190400.0 -109.99178 177915.0 -111.11674 179915.0 -122.10889 185257.0 -126.06738 158866.0 -126.99447 153076.0 -127.05405 151275.0 -132.49046 293576.0 -133.48894 258561.0 -137.13238 268486.0 -137.98662 377682.0 -139.05406 936949.0 -139.98364 142714.0 -149.02327 196542.0 -154.98926 214268.0 -163.14798 267595.0 -173.01526 506750.0 -174.02303 133675.0 -175.01227 204689.0 -202.01784 1473218.0 -203.02107 157505.0 -204.01498 540089.0 -208.99178 296185.0 -230.01279 331816.0 -236.98691 158397.0 -238.98357 175612.0 -250.96767 233691.0 -252.99945 201056.0 -264.98157 13347573.0 -265.98489 1892151.0 -266.97858 8291462.0 -267.98184 1116967.0 -268.97562 1233681.0 -269.97861 213603.0 -323.02344 10017450.0 -324.02676 1787972.0 -325.02042 6446035.0 -326.02368 1062762.0 -327.01727 1082796.0 -328.02036 150185.0 - -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: -PRECURSOR_MZ: 404.43594 -NUM PEAKS: 61 -67.05418 429113.0 -69.06982 253714.0 -71.08548 293080.0 -75.0229 336130.0 -77.03851 170133.0 -81.06985 313061.0 -82.07766 198959.0 -83.08545 784160.0 -84.09332 159732.0 -95.08547 257854.0 -97.10113 313046.0 -98.10446 155415.0 -100.05176 453669.0 -105.06984 247150.0 -109.10114 440336.0 -110.10896 184626.0 -110.99945 207028.0 -111.11674 234158.0 -115.05413 161518.0 -117.06978 184886.0 -123.1167 308630.0 -125.13238 230620.0 -125.9865 194898.0 -126.9944 222723.0 -132.49046 424676.0 -133.06471 158838.0 -133.48903 317532.0 -135.11668 224157.0 -137.98659 503385.0 -138.04631 158395.0 -139.05409 672179.0 -139.98352 159535.0 -140.05746 184393.0 -149.02325 294872.0 -149.13242 239059.0 -154.98929 320116.0 -163.14798 153951.0 -167.04906 248840.0 -173.01524 678529.0 -174.02304 203011.0 -175.01213 279026.0 -202.01781 1903494.0 -203.02107 324852.0 -208.99185 449552.0 -210.98926 237008.0 -229.00505 196726.0 -238.98372 209426.0 -263.27383 180460.0 -264.98157 14925988.0 -265.98489 2453242.0 -266.97858 11015377.0 -267.9819 1375015.0 -268.97552 1448992.0 -323.02347 12710525.0 -324.02686 869177.0 -325.02045 7958960.0 -326.02374 1368304.0 -327.01743 1178538.0 -328.02063 260580.0 -362.19012 416881.0 -377.21396 265830.0 - -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: -PRECURSOR_MZ: 310.05087 -NUM PEAKS: 58 -70.03996 3982118.0 -89.03852 476234.0 -99.02289 2000653.0 -102.04639 774161.0 -114.0338 1358677.0 -122.99951 2390258.0 -124.99659 864704.0 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2930794.0 -271.99771 4496434.0 -273.00049 480329.0 - -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: -PRECURSOR_MZ: 328.06427 -NUM PEAKS: 86 -74.01504 462062.0 -75.02291 2849802.0 -76.03066 404908.0 -77.03851 624572.0 -83.02911 501550.0 -89.03853 4501438.0 -90.04191 471773.0 -91.0542 541767.0 -94.02128 462513.0 -95.02911 1894526.0 -95.08549 1811740.0 -100.0307 430696.0 -101.03854 1687184.0 -102.04633 668122.0 -103.05416 420345.0 -107.02911 3023653.0 -108.0369 2655800.0 -109.04479 1232514.0 -109.10114 1241904.0 -110.99944 732010.0 -113.03941 621583.0 -115.05418 464553.0 -117.06978 420786.0 -120.03693 3441954.0 -121.04473 3458544.0 -122.03996 680452.0 -123.02397 5684615.0 -124.02737 558405.0 -125.01519 5226017.0 -126.01853 499428.0 -127.01222 1779604.0 -129.0446 2932592.0 -130.03989 1519540.0 -133.04468 733398.0 -134.03995 1764096.0 -135.04776 1961717.0 -138.01042 19179494.0 -138.9944 4392767.0 -139.01378 2819557.0 -140.0074 6125472.0 -140.99139 1517973.0 -151.01819 394815.0 -152.02608 2383823.0 -153.06969 429741.0 -154.0231 739357.0 -157.0634 11375643.0 -158.06671 1140171.0 -161.05089 847510.0 -162.05864 827254.0 -163.05409 790069.0 -165.02138 19324032.0 -165.06979 666433.0 -166.02469 1706558.0 -167.0184 5959450.0 -168.02177 673389.0 -170.07112 803168.0 -177.06975 426960.0 -178.02916 854687.0 -179.03696 475212.0 -179.08539 1118200.0 -180.09322 717396.0 -181.0446 681052.0 -182.0526 742918.0 -183.06044 6543272.0 -184.06819 2243390.0 -188.06178 1700617.0 -192.03215 38802036.0 -193.03557 4057074.0 -194.02925 13329931.0 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-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: -PRECURSOR_MZ: 330.03189 -NUM PEAKS: 82 -71.08549 670201.0 -74.01504 595705.0 -75.02291 2925243.0 -76.03072 1037844.0 -77.03851 1107208.0 -79.02904 4816816.0 -80.03684 1462167.0 -85.10114 869828.0 -87.0229 834179.0 -88.0307 1284801.0 -93.03348 775182.0 -93.06986 820052.0 -93.52684 1717461.0 -94.53465 615485.0 -97.10116 667022.0 -102.04637 776070.0 -107.02391 22439006.0 -108.02724 2163833.0 -110.99952 3475377.0 -112.00736 4267396.0 -112.99651 2228168.0 -114.00442 1790463.0 -128.04933 815041.0 -128.06189 870423.0 -129.04456 1195002.0 -129.06973 1210518.0 -137.01562 625914.0 -138.99442 53122348.0 -139.00557 4566163.0 -139.99773 4070888.0 -140.99139 17512968.0 -141.9948 1202613.0 -148.00726 582654.0 -150.04634 1234035.0 -151.05408 1178591.0 -152.06195 3887622.0 -153.06525 646410.0 -163.05403 1208434.0 -164.0618 875885.0 -174.01038 595067.0 -176.06201 1447263.0 -178.07756 557706.0 -183.05521 2459753.0 -186.04642 651930.0 -187.05409 2928918.0 -188.06192 1831976.0 -189.06975 3665449.0 -190.02902 1574258.0 -190.07307 601008.0 -191.0369 7709706.0 -192.04022 1142713.0 -193.03403 2492507.0 -199.03084 687335.0 -212.04919 545306.0 -214.06502 1904794.0 -215.0256 937784.0 -217.01633 776094.0 -219.03189 21464542.0 -220.03516 2756768.0 -221.0289 6879330.0 -222.03212 972017.0 -223.03075 2085457.0 -225.02766 769996.0 -242.08371 878355.0 -243.09196 935972.0 -250.04166 845536.0 -251.00234 22635662.0 -252.00565 3326096.0 -252.99931 14305152.0 -254.00264 1975343.0 -254.99631 2496820.0 -277.0527 1290393.0 -278.06149 589169.0 -279.0687 973641.0 -295.06323 7863919.0 -296.06662 1564646.0 -297.06018 2637744.0 -313.02911 826499.0 -330.03189 4892489.0 -331.0351 1080556.0 -332.02896 3088452.0 -333.03244 592646.0 - -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: -PRECURSOR_MZ: 347.8204 -NUM PEAKS: 36 -81.01358 1289057.0 -94.02142 1609255.0 -100.0182 1968195.0 -108.02444 12140298.0 -108.98404 3040830.0 -123.99493 4653508.0 -125.99193 1613372.0 -132.96063 1704872.0 -134.02748 2541698.0 -134.95766 1435434.0 -153.49156 1304755.0 -162.02245 1596435.0 -163.03024 2315931.0 -170.01967 1593242.0 -170.96376 1786652.0 -172.96089 1719086.0 -244.02005 3025268.0 -258.02319 1872765.0 -263.0491 1302540.0 -272.01474 8430260.0 -274.01181 2714389.0 -278.06003 2173287.0 -286.01794 9264219.0 -288.01489 2915285.0 -298.01807 18740878.0 -299.02152 2915475.0 -300.01508 6215115.0 -306.9837 2154262.0 -308.98074 1457014.0 -313.02875 16573859.0 -314.03241 2695700.0 -315.02573 5301050.0 -340.03989 124717632.0 -341.04352 20615764.0 -342.03674 39894556.0 -343.04047 6504804.0 - -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: -PRECURSOR_MZ: 315.10016 -NUM PEAKS: 45 -77.03853 1158263.0 -89.03851 1002387.0 -90.04638 1401026.0 -91.05421 2696071.0 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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: -PRECURSOR_MZ: 296.14093 -NUM PEAKS: 27 -71.08549 940191.0 -75.02293 2870467.0 -82.03996 8296118.0 -83.04773 9368567.0 -94.02133 618521.0 -95.02912 5892988.0 -96.03693 864981.0 -109.04479 1862757.0 -113.03971 976486.0 -123.02395 60428452.0 -124.02734 3755203.0 -138.04747 1497797.0 -164.06172 30301746.0 -165.06522 3234874.0 -169.04459 875485.0 -170.05254 3336211.0 -177.04651 721854.0 -178.05429 1774418.0 -179.04359 691676.0 -183.06041 879355.0 -188.04314 844864.0 -198.04746 676295.0 -201.05093 2272442.0 -213.99322 836998.0 -214.05864 693542.0 -219.06151 25785398.0 -220.06482 3504351.0 - -NAME: Hexaconazole -SCANNUMBER: -1 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485936.0 -107.02392 23990402.0 -108.02721 1680102.0 -110.9995 1719322.0 -112.00734 4597122.0 -112.99649 1374069.0 -113.03954 770367.0 -114.00442 1719256.0 -120.03691 897357.0 -123.02393 17954754.0 -124.02734 1236054.0 -129.0446 751876.0 -129.06975 862214.0 -131.02908 566320.0 -131.0854 372047.0 -132.03682 670650.0 -133.04468 478919.0 -138.99442 36646700.0 -139.00558 1940782.0 -139.99773 2534118.0 -140.99139 11951116.0 -141.99483 829671.0 -147.04768 463992.0 -148.05551 1105021.0 -149.02328 395412.0 -150.04628 513922.0 -152.06198 504494.0 -155.0602 441640.0 -158.03999 436911.0 -168.03691 589364.0 -169.04468 642426.0 -170.0525 4201439.0 -171.06033 1280596.0 -174.05873 1099569.0 -175.06656 8646483.0 -176.06979 1261020.0 -181.04466 872685.0 -182.05254 525673.0 -183.06042 2904613.0 -184.06366 442108.0 -187.05414 1315392.0 -191.03694 2205668.0 -193.03407 677239.0 -194.05252 681852.0 -196.06815 1049600.0 -197.05093 395906.0 -199.0553 877211.0 -201.04575 790741.0 -202.05344 553273.0 -203.06136 20662322.0 -204.06476 2676294.0 -205.04477 1554703.0 -206.05263 1443941.0 -207.06041 7018120.0 -208.06345 1818213.0 -209.01149 500756.0 -217.02136 666124.0 -219.03189 4831986.0 -220.03522 554730.0 -221.0289 1460259.0 -222.07109 502452.0 -223.05554 372669.0 -232.0556 1186560.0 -234.07129 1571405.0 -235.03192 35328760.0 -236.03523 4887810.0 -237.0289 11317503.0 -238.03221 1565107.0 -252.08177 482647.0 -260.07458 531308.0 -261.08228 1931605.0 -262.0899 883211.0 -263.09863 372243.0 -277.07712 493782.0 -278.08536 390067.0 -279.09274 7937537.0 -280.09613 1467844.0 -297.05896 1448550.0 -313.05356 594315.0 -314.0614 9149115.0 -315.06476 1868459.0 -316.05862 3051729.0 -317.06219 622964.0 - -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: -PRECURSOR_MZ: 281.05081 -NUM PEAKS: 52 -70.07766 777223.0 -77.0385 1057042.0 -82.03991 4686852.0 -87.04402 327086.0 -89.03849 3387576.0 -90.04635 802208.0 -91.05416 757170.0 -98.9995 753027.0 -101.03849 391656.0 -102.04631 728635.0 -103.05413 3810140.0 -104.06193 465570.0 -112.05042 2274769.0 -115.05412 584565.0 -116.04933 452874.0 -117.06974 758120.0 -125.01514 26005248.0 -126.01848 2336147.0 -127.01213 8615826.0 -128.01546 733340.0 -128.06187 920166.0 -131.04903 1215365.0 -132.05682 3377329.0 -133.06024 327068.0 -133.06461 704236.0 -137.01514 346953.0 -138.02296 5292454.0 -139.03075 1882017.0 -140.01996 1615077.0 -141.06969 691516.0 -149.01515 3578290.0 -151.01218 1299388.0 -152.02609 527776.0 -153.03384 461322.0 -164.02599 804393.0 -165.01028 321132.0 -167.02571 10998176.0 -168.02901 925670.0 -169.0227 3343408.0 -170.02605 487824.0 -179.03694 764076.0 -191.03691 1115233.0 -206.04784 820318.0 -208.04483 434325.0 -209.01141 357068.0 -218.04785 4171030.0 -219.05109 489032.0 -220.04486 1272641.0 -236.0583 31913978.0 -237.06157 4053188.0 -238.05525 9724929.0 -239.05855 1252417.0 - -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: -PRECURSOR_MZ: 281.05112 -NUM PEAKS: 48 -75.0229 781707.0 -82.03993 1512594.0 -89.03851 1770592.0 -99.02286 1231502.0 -101.03854 641461.0 -102.04635 2572725.0 -115.05415 2852992.0 -116.062 735470.0 -122.99947 3844660.0 -124.00734 1138949.0 -124.99654 1810725.0 -128.06192 1344626.0 -129.06972 1719375.0 -136.00735 1287412.0 -137.01517 2984302.0 -138.00433 818464.0 -139.01218 1050652.0 -149.0152 991194.0 -150.02303 900272.0 -151.03081 1260510.0 -157.06343 1391602.0 -158.9762 51249868.0 -159.97954 3761743.0 -160.97314 33606048.0 -161.9765 2667514.0 -162.97018 5920022.0 -163.97353 873290.0 -171.98395 2695599.0 -172.99194 621594.0 -173.98108 1713296.0 -179.06215 693176.0 -184.99191 778049.0 -185.99968 5883386.0 -186.98888 961392.0 -187.99667 3822187.0 -192.0321 4223768.0 -194.02927 1330532.0 -201.0231 724835.0 -204.0322 1753017.0 -206.0479 2957324.0 -208.04492 870276.0 -212.98535 4536072.0 -213.99318 954634.0 -214.98238 2770725.0 -248.09474 61993232.0 -249.09804 8792173.0 -250.09166 19806074.0 -251.09502 2773022.0 - -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: -PRECURSOR_MZ: 331.11655 -NUM PEAKS: 83 -69.06986 374345.0 -70.07771 108591.0 -71.08551 246864.0 -72.08886 33454.0 -75.02293 72094.0 -81.06989 56877.0 -82.07772 188511.0 -83.08549 124321.0 -84.09336 129143.0 -85.10116 435326.0 -86.07258 50625.0 -87.04408 49693.0 -89.03851 27953.0 -91.05424 58124.0 -93.06988 36372.0 -97.0648 78188.0 -97.10121 59692.0 -99.04407 128573.0 -99.11681 115079.0 -102.06305 27917.0 -108.98392 146222.0 -109.99192 59752.0 -110.98106 83025.0 -111.1168 121702.0 -111.98869 34389.0 -112.12456 84335.0 -113.13237 71737.0 -114.06748 83247.0 -117.06982 30239.0 -118.07772 27283.0 -122.99961 32219.0 -125.13245 21243.0 -127.07531 26058.0 -127.14804 64824.0 -128.04678 175212.0 -129.05452 854890.0 -131.08543 75905.0 -136.00728 39586.0 -137.98663 39426.0 -138.99454 122317.0 -141.06984 24927.0 -142.06245 20461.0 -144.9605 44289.0 -146.05731 66395.0 -146.95763 147665.0 -147.06512 363193.0 -149.02318 202908.0 -153.16408 23730.0 -158.97627 81515.0 -160.97314 42487.0 -162.97017 24191.0 -165.07008 40091.0 -172.95558 2041850.0 -173.95895 55413.0 -174.95261 1562774.0 -175.14818 29927.0 -175.95593 43979.0 -176.94969 189062.0 -177.95302 25521.0 -190.96605 548220.0 -191.96922 55277.0 -192.96315 405076.0 -194.96008 72286.0 -204.03244 23377.0 -206.04823 28156.0 -209.02925 64311.0 -219.13808 27649.0 -223.16927 23549.0 -237.05829 90879.0 -242.18291 41829.0 -257.22656 22433.0 -259.02869 1172930.0 -259.1904 24726.0 -260.03201 66855.0 -260.19412 33289.0 -261.02573 835554.0 -262.02896 96908.0 -263.02277 150739.0 -272.02679 29535.0 -282.05261 22174.0 -324.98645 25470.0 -327.25314 51232.0 -429.0892 39122.0 - -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: -PRECURSOR_MZ: 306.10004 -NUM PEAKS: 44 -67.05418 552821.0 -68.06202 1030209.0 -69.06982 3584596.0 -70.07767 296247.0 -74.01501 327151.0 -75.02289 423811.0 -82.03995 412855.0 -85.06477 502707.0 -85.10113 405487.0 -86.07256 979517.0 -99.02284 440748.0 -108.98392 1425409.0 -109.99174 640839.0 -110.98093 740707.0 -122.99948 723636.0 -128.00218 311983.0 -128.06192 703160.0 -136.00735 454881.0 -137.98656 670044.0 -138.99443 974958.0 -140.99138 296370.0 -144.96043 738910.0 -146.97612 958672.0 -148.97328 421393.0 -158.9762 1238744.0 -160.97322 768016.0 -162.97041 313978.0 -172.95554 27286380.0 -173.95885 2084001.0 -174.95248 17524622.0 -175.95583 1373581.0 -176.94952 2821346.0 -190.96594 9788582.0 -191.96925 742698.0 -192.9631 6309526.0 -193.96643 443129.0 -194.96013 1008784.0 -206.04793 605781.0 -256.00366 275476.0 -259.02862 16228730.0 -260.03195 2049103.0 -261.0256 10371682.0 -262.02893 1315964.0 -263.02258 1715132.0 - -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: -PRECURSOR_MZ: 294.11774 -NUM PEAKS: 57 -67.05418 607234.0 -70.03995 5693050.0 -77.03853 1026488.0 -78.04639 322875.0 -79.05419 387318.0 -81.06986 385668.0 -82.03995 5327692.0 -83.04775 4562284.0 -85.06475 1316042.0 -85.10114 1544027.0 -89.03853 3420965.0 -90.04639 661825.0 -91.05419 763119.0 -98.99954 1153934.0 -99.08038 401386.0 -102.04636 335839.0 -103.05417 2872456.0 -113.01512 336836.0 -115.05418 574010.0 -117.06979 326450.0 -125.01518 27428650.0 -126.0185 2004723.0 -127.01217 9155065.0 -128.0619 1995640.0 -129.06973 1886801.0 -130.07761 488698.0 -138.023 2164505.0 -139.03079 2351902.0 -140.02002 945208.0 -141.0278 1233634.0 -145.0647 535432.0 -150.10251 1154491.0 -151.03081 371038.0 -153.04646 2277470.0 -155.06023 1360103.0 -162.02301 1040506.0 -163.03081 5861830.0 -164.0342 1407540.0 -164.11816 539679.0 -165.02792 3574452.0 -165.04649 1641240.0 -166.04982 521266.0 -167.04355 853152.0 -168.11307 1260663.0 -181.04131 500657.0 -183.03841 334641.0 -192.03212 704434.0 -205.07787 755154.0 -207.09346 2399679.0 -208.09683 446162.0 -209.0905 673128.0 -250.074 31522050.0 -251.07732 3957559.0 -252.07097 9784922.0 -253.07431 1224176.0 -274.11029 1039882.0 -276.10751 343220.0 - -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: -PRECURSOR_MZ: 343.69571 -NUM PEAKS: 47 -82.03997 1732578.0 -89.03856 1807605.0 -99.02293 1455918.0 -101.0009 1827911.0 -102.04641 2180031.0 -115.05421 1633578.0 -122.99954 1947191.0 -125.01524 2014918.0 -129.06981 870774.0 -136.00745 7076328.0 -137.01523 3412645.0 -138.00444 2388037.0 -139.01222 1031605.0 -149.01529 2164217.0 -150.02307 1748540.0 -151.01227 1138894.0 -152.00236 1108819.0 -155.00568 841697.0 -158.97627 8414278.0 -160.97331 5608647.0 -163.00566 1626878.0 -169.02145 1030308.0 -170.97626 9482360.0 -171.98404 2159878.0 -172.97339 6383674.0 -173.98117 1413345.0 -174.9704 1361189.0 -183.0791 838764.0 -184.99199 2360936.0 -185.97461 1373520.0 -186.98898 1624848.0 -187.97162 910047.0 -190.98244 3624490.0 -191.03702 1100721.0 -192.97968 1866486.0 -204.03232 2570214.0 -206.02934 826459.0 -212.98544 991765.0 -218.04804 3796232.0 -220.045 1117666.0 -254.02451 3515113.0 -256.02154 2055892.0 -267.01935 3046316.0 -336.052 81645312.0 -337.05554 11051118.0 -338.04883 26127950.0 -339.0527 3540245.0 - -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 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0.005969260267400151 0.001061788327778737 0.0008307181121658355 0.0 0.013715799083714243 0.0 0.0 6.353240272551375e-05 2.859079668143571e-05 0.0 0.0031213101234981427 0.012715711976973782 0.0 0.006143461298714141 0.07679044069276136 0.0 3.226155845641883e-05 0.0 5.954754731682137e-05 0.0 0.002577144050330175 0.0018449349252347986 0.0 0.04461527729189278 0.0 0.007438309653833052 0.0011079753913337302 0.018426475850499283 0.10211407994681362 0.017677079820193856 0.0 8.629580707759494e-05 0.015499277416307638 0.0001698555772098095 0.00787401898441984 0.0 0.12692076229092625 0.005025383737008178 0.0 0.01449942745966491 0.0 0.0009063673509346326 0.011700613627286138 1.5860533424647305e-05 0.016205901277176936 0.614355188534834 0.050109261216829494 0.0 0.0 0.0 0.12450545412522224 0.010824632699121279 0.005251744137599254 0.00019166869306709081 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05529717100984173 5.985265505769045e-05 0.0 0.0015852533346804205 0.00011319888520579234 0.0 0.0 0.0 0.0 0.03509484998007989 0.024593946480275068 0.0 0.0 0.0 0.0 0.002922595739597816 0.0 0.0 0.0 8.36823427939473e-05 4.151178197447796e-05 0.037376937982761045 0.04604734090070591 0.005766562053861443 0.0 0.0034706740015040217 0.04420506165386406 0.0 0.05066889780888367 0.0 0.0 0.0 0.01489343098261853 0.006835652953476144 0.0007469145089101713 0.012245651017334717 0.0 0.0 0.0 0.0 0.0 0.0064970684368501255 0.026874627611761043 0.011031545345847467 0.0 0.2038617536082715 0.011837139592216075 0.049528241593612785 0.0017268952286615552 0.05358526253199593 0.10812178059444472 0.03145882190707328 0.049925461291633014 0.0031748651396803396 0.005450795844032361 +Tri-o-cresyl phosphate 0.000547242460695603 0.03962748971717884 0.026834473317791728 0.0020548026377175386 0.0026382196612351264 0.00045580800389040485 0.0012961258092774601 0.022577947690693025 0.07247821090792167 0.00041994301663600707 0.0009858505240007826 0.0 0.11340796039772373 0.013223775720499516 0.0019648694592835025 0.0 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0.043219128818678475 0.005083840205047712 0.0021657797362450728 0.014555501436142555 0.048946872808179255 0.026621975587347774 0.11469641619060841 0.009352745601460124 0.03926208412816015 0.14803993529607126 0.007870624810937659 0.05024489717878131 0.11859068201409909 0.002075714429253647 0.0007816757750204802 0.004617379420831754 0.07560458772124665 0.0002544201610922532 0.14501360871736488 +Tri-m-cresyl phosphate 0.00016585967736003275 0.025484665512992975 0.014744098244992745 0.00023945734259243453 0.0009385639175576941 0.0 0.0005169725171192808 0.0431373706138745 0.04555429683093786 0.0 0.0006083665584877706 0.0 0.00023068833902894996 0.003918992055287844 0.0005842821663759253 0.0001374301035664637 2.4645017312809066e-05 0.00012932739957235235 0.0013197645954112895 0.0017058785926760177 8.479005822172562e-05 4.4514461638912373e-05 0.07016763295560505 0.0017948870940331539 0.08545263040491866 0.0 0.0241451140321525 0.0 0.08760125317298317 0.0004312153169894032 0.004840746542357392 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0.04832372920785847 +Tri-p-cresyl-phosphate 0.0001626372690873616 0.055986009789732255 0.01246345021292434 0.0005341387841316485 0.0006964969602731167 0.0 0.0002758407726302972 0.04016131753654848 0.07654390427364792 0.0 0.0006939175163832095 0.0 0.000425793046102157 0.0031068181512889288 0.0004943418018042448 0.00014617567743223242 3.169369678319229e-05 9.425719285677476e-05 0.0011661926162950525 0.001384814600925229 9.690000279986167e-05 2.8819574231762343e-05 0.06721914845193058 0.0018295604756922447 0.07082324176962969 0.0 0.018408224961219497 0.0 0.07459189446006956 0.00041044033188856045 0.0034677187838065924 0.003798605504645278 0.00547747986938978 0.07613238134408937 0.009790659732322734 0.002193404591085152 0.0 0.0014676757207948371 0.0005736940182703465 0.003099234237730526 0.005466826606482312 0.0012347602127244111 0.0006273201433163108 0.0007260784328798611 0.06807902434612721 0.0006027768292100271 0.011280948105726087 0.0010574151971584238 0.001449922205303938 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0.006444412464980723 0.002143784801524476 0.002624943528662056 0.00527577863790335 0.0007380765748081032 0.0070991227522732535 0.007684323992960069 0.010915998227646268 0.0 0.0 0.0 0.013751250689963926 0.04213947846832117 0.005003244754765609 0.018346057840048443 0.08887943892811699 0.005188545392889763 0.008522523772441122 0.009816049448021627 0.01172812060990075 0.003969874314647107 0.036602818344466964 0.0 0.009933188762793725 0.06900700803125956 0.006093702889701982 0.011689621183949776 0.043592644694277746 0.00042850120620999376 0.0003454086702252085 0.0033446744526308544 0.009701218989007736 0.0003119781344538255 0.031747733415673454 +Isodecyl diphenyl phosphate 0.00022326858414522684 4.574684598929528e-05 0.0 0.0033401607377540957 1.3307352552353278e-05 0.0 0.003702968155867928 0.0 0.02701327352395327 0.0 0.0 0.0 0.0013838865420761487 0.0007917812624282502 0.0002248817437909628 0.0 0.0013045144911236972 0.0 0.020850228062587628 0.004141392970821693 3.47266997468489e-06 0.0004221573446993338 0.0 0.00413015325850735 0.01580084868316319 0.0 0.0006757253098584965 0.0015858271769581263 0.00017572076005642853 0.038442073066640554 0.0003167836053729111 0.002920563283689368 0.00030175629947065187 0.0 0.010460598605892714 0.0006245412961826594 0.0034922350787016452 0.0003855386130648047 0.07039728255088344 7.638565884886939e-05 0.0 0.0036226235652896894 9.82687000156463e-05 0.0016521711845419779 0.0 0.0 0.0046697503987653275 0.005785421668122553 0.0 0.002667319821990998 0.0 0.0 0.002462216931994353 0.0007435724436915846 0.0002418399191393716 0.0008542059018116756 0.00020254956402432342 0.000865997347371316 0.0009964674327973184 0.0 0.0 0.0 0.0010394344889277287 0.036337563432486356 6.555877556358275e-05 0.012423288114275446 6.473544485628084e-05 0.10157135924648047 0.0 0.005830942972139684 0.0 0.0 0.005566763286245421 0.006354826842464897 0.0002224832976735395 0.0 0.0 0.028072017488687998 0.0037470747945772924 0.011318223549983974 0.0 0.0004820400415746921 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0.007982470262923832 0.040082708729745446 0.0036694462996485796 0.0 7.295705114486797e-06 0.0006469380218756711 0.0071328245718733614 0.0026801651501764594 0.003408412183184709 0.1251821636134145 0.0399826546073258 0.00013262816356022198 0.003188627301526233 0.0 0.0 0.11610556507227274 0.004486426677196751 0.0010085074471786705 0.0007383553176119699 0.020077489970465573 0.07313463793100598 0.03713909946379284 0.12324223135551302 0.00124887064887183 0.02987952886232926 0.0037152067555518736 0.016335620837879417 0.007887468513891913 0.0 0.04306139144573013 0.005950300584390411 0.0 0.01680056365270783 0.043692704305080536 0.1889160053417051 0.0030683869122383376 0.0010724078366196122 0.0065686742591176996 0.0 0.009879706945251003 0.0002975669232469693 0.015095711218349168 0.0024327508569442773 0.01715312166538029 0.0 0.0 0.13891787230028677 0.0019438499516322301 0.001866604111830825 0.00667319010276265 0.00571014932802065 0.07238121152159517 0.0064804196408761 0.0005144489377372951 8.005229054626174e-05 0.06897136603006117 0.044508982485960955 0.006636114697126499 0.0 0.00241650101901162 0.02135010942325097 0.010653547854197459 0.014093466901648437 0.01984218992803043 0.002710968543778061 0.0 0.003509685304837947 0.035475504832253875 0.005223127317328191 0.02109395201347162 0.00048590769926449895 0.00018690846653634163 0.00021849204192346723 0.012254493204350592 0.010036825306810304 0.006656107586078243 0.10513202262240791 0.03610454239730656 0.0019421836998383228 0.006840529591385558 0.0034769430105283518 0.004095630867569018 0.0 0.004002985889273599 0.00933263415473355 0.0 0.004936678302041412 0.000366811787193385 0.0009817799010030791 0.011511140016265495 0.008057348834509493 0.028203514753585776 0.011668218856801518 0.08798349239409342 0.00027278866522772424 0.0 0.004073781799735376 0.32454623550202855 0.010615988466534686 0.0 0.004177407855801894 0.0 0.0 0.0031064882904835492 0.08347878046581514 0.028123365518933695 0.14743927602291806 0.0020656773397758174 0.00014654492629104652 0.0 0.05662266545071021 0.0010970448626121906 0.007117937814081493 0.358952499478774 0.059376673537142335 0.02570580147592948 0.19752668869702036 0.017592156371044845 0.013115560882242158 0.007844148362499694 0.005828802648339596 0.0028613232780386245 0.008059974670999868 0.04006790753044144 0.0015358805159073842 0.07410677575311785 +Tris(3,5-xylenyl)phosphate 0.0007952747508289358 0.06381304952504417 0.024160914559333717 0.0007616975934818148 0.005226104127148584 0.005890368616143152 0.009321932870253723 0.008616116491297399 0.08705600736724037 0.07346112673330675 0.0003411360352981496 0.0 0.0017229338417872073 0.0012969452283651953 0.006839606989875437 0.0 0.0 0.0 0.0017720080164016615 0.00033633614797130476 0.0016902807900157446 0.0011141042244906783 0.016570833493200824 0.0 0.0022060831463631123 0.0 0.0 0.017842638098301753 0.0 0.0001053015762004642 0.00042291218640454556 0.0005130072389839418 0.0001351186693797906 0.014602787748214389 0.0 0.0024862858242338287 0.0 6.2834388818232e-05 0.006476701006213113 0.06949834120604584 0.011140582359232562 0.0005245506295641318 2.55889290329994e-05 0.004870160786207656 0.033547276380373935 0.004902231150527774 0.011663694259780212 0.0 0.0035664268318917323 0.04279200941607261 0.001040184155387595 0.0 0.003377999700239434 0.019117464982232674 0.003963173482951305 0.009592687152629474 0.005016432751914085 0.0015621583382047475 0.03787952255768409 0.006238021302890191 0.021545488357557548 0.00014268794138675955 0.000732102529447574 0.05016615290446049 0.0011680875804974517 0.012034917514708376 0.0011468712294660992 0.019652375234739648 0.003998188210979622 0.03425565384999254 0.0 0.011985990867479375 0.010255846737306454 0.04555723087816956 0.04633863860715704 0.026014780652495934 0.00389830660656033 0.003591321066218442 0.009594174731306108 0.035947038074397517 0.0 0.000556237650007942 0.008883285607094447 0.0008844419602869715 0.020609630211161134 0.018492293546051655 0.024475504718368554 0.003266518559200359 0.05801895414320473 0.026626551877389583 0.0019481496324472137 0.0 0.01178274509060636 0.00790788208106959 0.010033514982184655 0.00266811364566644 0.025745504273304094 0.0 0.007638893919720541 0.0 0.009307898451568177 0.0012587116675433802 0.0015259461874053968 0.00022886345717523454 0.0 0.0 0.0 0.0 0.008260438744283487 0.03851623602426439 0.006710708158623282 0.008942416776952206 0.050825760928330244 0.0 0.0 0.016021347641501923 0.04848907124414965 0.06243734709566384 0.03022863820993528 0.002289357501157772 0.003214180831521177 0.007886482074973278 0.01781663663254288 0.0016197705868830393 0.010631404777365334 0.07584395551307795 0.014592441528119084 0.03720810446507407 0.08987750796656972 0.03432347577005885 0.03040047550180518 0.0031993046977479337 0.11938280411689237 0.04069145075577166 0.016499701286099264 0.08119591876466384 0.012055968086362777 0.019226113707391006 +Tris(2-butoxyethyl) phosphate 0.0008336484615528437 2.3285616586465955e-05 0.1345887033648341 0.004123265879338843 0.000678461043286733 0.0070654626105318445 0.00093165561875388 0.0010790255559038197 0.007781069701109292 0.015690317730717242 6.042184423944161e-05 4.7112154190126154e-05 0.019072585564597958 0.003834056074175663 0.1376006506189309 0.019438494715119332 0.0007842098334054922 0.003998705741614534 0.002926762516765143 0.008679892226056345 0.00013192765045133304 0.0320134192711098 0.006820575170453647 0.03985117910189791 0.012957681708633569 0.0 0.03104278478640533 0.003994496890752451 0.02620098349601032 0.00043894422087748577 6.504936001834225e-05 0.014500462200029946 0.019833072973289956 0.0 0.016068724638466553 0.03509390121478727 0.003249407256991569 0.0026879306067639696 0.005095051370139066 0.0 0.017879538639489625 0.020236915215811935 0.005639320998880389 0.00557596598837042 0.025960339358674377 0.08347443075329905 0.04278215143632966 0.0007536459628366111 0.11454479090805537 0.026915939696768174 0.010285781437606265 0.005005704215398972 0.00377957974992286 0.004746297946159756 0.0056715229585569535 9.634677703474978e-05 0.06956917877422754 0.0 0.004512652344609234 0.006026063235435655 0.02250509243672842 0.003724597308544459 0.0485678551336617 0.014363792032784553 0.0011520897169507646 0.017475733506845472 0.39378451640639095 0.029157129691038307 0.0021440738809596366 0.0028237549399226488 0.1444440232396625 0.08662765989028175 0.022805398526648143 0.05692608997495113 0.0016545105722792362 0.0027669208955904126 0.0008346053023242813 0.0 0.0 0.1253903920002394 0.0018702553681081723 0.0006469647931852262 0.0020872431367656534 0.0001418184274366267 0.0009170038878933759 0.038530890757047576 0.05217222446722975 0.014783447149836416 0.08985560002158648 0.02893472321007758 0.36008933930882653 0.0027482907385455893 0.045828623927725236 0.0013062385188142662 0.013374262888623697 0.021464206922962942 0.001810464132373635 0.0 0.0017485074598792322 0.02653723969677445 0.007590895793739157 0.04035064919918643 0.0011294073651057345 0.0021625544115791333 0.03791631078000267 0.024622591316210345 0.00869536427017009 0.002512467616437157 0.002076407386836807 0.06014302582725237 0.0005794287949628557 0.0 0.0 0.0 0.004922571231871026 0.03240729652713335 0.022531019478035184 0.045581525538291305 0.024447850033709032 0.019430863661939166 0.0006176214042988164 0.012154566070071041 0.003589500561804548 0.0050883663075213135 0.02258667048877309 0.0009333446539901493 0.0008173897678888372 0.008271320366625975 0.014307353100490071 0.061196963740033555 0.0036362251701342906 0.010777654155531691 0.0008068517859844515 0.010230989206109924 0.013171538218139716 0.0 0.0 0.001744258528477966 +Tris(2-chloroethyl) phosphate 7.008474857591038e-05 5.464720431647483e-05 0.09368555710456712 5.3245311880970224e-05 0.00024598355362914407 0.007290297810211005 0.0001466046219209836 0.0 0.005039530518637378 0.0073024863932656045 0.0 0.0001609723711537564 0.08686889996281266 0.004482635687041465 0.016544905836384655 0.0 2.148856868050286e-05 0.0 0.00011506066500696094 0.00010230998697563163 0.0020800334804053472 0.0017897149681738757 0.0006971970204639777 0.0010315852186060354 0.0004534886407164791 0.0 0.0011081596986044092 0.0 8.077222384423941e-05 0.0001287536215257856 6.969332728191385e-06 0.0 0.00657912223178538 0.0009527925662667408 0.005259606223993677 0.009678678688911594 0.0 3.87653986568363e-06 0.0035580748179975343 0.0002837216914410891 0.0 0.0056470904632691075 0.07683115769219646 0.003989947387140996 0.02332856638044828 5.40432943182128e-05 0.0 0.001362008822412818 0.01570342877340264 0.0707136148639481 0.009243043079165408 0.0 0.0073430637658741475 0.012103882450319122 4.229252457562247e-05 0.00013406190553213782 0.0 4.019860816272773e-05 0.07012458828325238 0.0 0.0 0.0 0.000539602412782369 0.020321146433636084 6.296154675549912e-05 0.0018942044913697134 0.33292839004052405 0.13818487798088372 5.5012209102702534e-05 0.0 0.0 0.06510177516740212 0.005942731303422357 0.09435259052703464 0.008099916626429376 0.0 0.00018658140985180154 0.0 0.0 0.0 0.0 0.0018801476032855129 0.007407176063815913 0.0 0.002854266821215505 0.008123769083632893 0.0014550735737434734 0.0 0.0 0.0367802705616391 0.05321897641544736 0.0 0.02922577334269513 0.0007237612024176113 0.015877995500231452 0.0 0.0 0.0 0.00046966766227733296 0.0 2.066205774336412e-05 0.0 6.268303113532973e-05 5.102948470295609e-05 0.013496958985940987 0.010830585111707995 0.008649043538943968 0.0 0.0013421596455899026 0.02311407163060191 0.0 0.0 0.0 0.0 0.0 0.015555354071956056 0.002374718275652562 0.004982235338896674 0.013436903157235574 0.0 0.00015421209395810077 0.020166183595747376 0.03718350008302012 0.0 0.008023395361109806 0.0004304225322895322 0.008457052083815645 0.019710404238696844 0.02393816411338668 0.1995652393615503 0.04823252223242328 0.0 0.130200819354531 0.025239086246796095 0.0378513213354619 0.04358430286390478 0.0 0.1524264448510086 +Tris(1-chloro-2-propyl) phosphate 0.0 0.007111901685020533 0.004689241158578596 9.87996139814287e-05 0.0003155979880352822 0.03969265347660668 0.035615366380031536 0.0 0.012830540018268506 0.014699840809880686 0.0027694171194199337 0.0003868935789086313 0.024189328876705024 0.002381812136161419 0.0009021429008064969 0.0 5.6490853349808794e-05 0.0 0.00027433790644646117 0.0002739977434212633 2.6302389773340167e-05 0.006269232100282733 0.02211252608547159 0.0 0.0 0.0 0.0 0.0026870911585101373 0.015034444837801345 0.00010000511617932297 1.8664663119654422e-05 0.0028489063079176874 0.011272572978222253 0.0 0.016437893574991588 0.008987399859609075 0.0014074611970663895 0.0008125742473609907 0.016598809017733165 0.0002570813418028464 0.0 0.020359690690234612 0.0 0.0 0.05887937317176007 0.0058643469756895035 0.02801572705366562 0.0010924239883726102 0.0011065204143404694 0.044756227501096583 0.01576690253306394 0.0 0.0 0.06074245551260382 0.0003526979800527817 0.00848607055804474 0.0107714929750822 0.0 0.047224151869000086 0.09964139975161264 0.0011243369258007387 0.010528471578037057 0.002898098720896258 0.0030064866929327715 0.00012986369181812235 0.0 0.5818594605835503 0.04469447700898187 0.011313269714270673 0.0 0.0 0.11292639349695668 0.067712250936999 0.0 0.006960495634599246 0.00021881510572329595 0.0004996861672548938 0.0 0.0 0.0 0.002496914663681891 0.011571621162029299 0.0 0.0 0.000695303603043153 0.021733240622118184 0.002209695151664346 0.0006874002936841614 0.014229320354216722 0.0 0.1616294132082833 0.00907416157415134 0.03663031292211713 0.04411617664789084 0.0 0.006006820586328586 0.0 0.0 0.0 0.0 0.0 0.004097391162104222 0.0 4.09291278341706e-05 0.046758524092132214 0.031116474938832166 0.005685623315599438 0.0 0.002371640416010235 0.039428282592713526 0.0 0.0 0.0 0.0 0.0 0.006298370043919222 0.016240559406663153 0.0 0.04005617640185784 0.0 0.0 0.013424145040366712 0.07541235127945338 0.008824646303837278 0.019796219621059503 0.0 0.04893155866548651 0.01874545609628132 0.026233021232803556 0.0014873110781604144 0.007019124721256219 0.0024548224547346746 0.0047251152336172325 0.013193403853111038 0.0012179690008240504 0.04323305906761417 0.0007560951553798129 0.04588525621653367 +Tris(2-ethylhexyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0002572743090710216 0.0 0.00044622885080451935 0.0 0.0 0.0 0.03322948551240139 0.0021880065824974307 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004251521248796481 0.0 0.0038614119993763724 0.005297788892753681 0.0 0.013246872721325 0.0 0.004256577502802891 0.0 0.0 0.0 0.01935963527223305 0.0 0.0007990505180496684 0.015503575716184078 0.00045500367725766227 0.0006243537098955039 0.0 0.0 0.0 0.0 0.0 0.0 0.06864632098908381 0.0 0.004219506684435168 0.0 0.0 0.0 0.027198452394404077 0.0 0.0 0.006453453875849565 0.0 0.0 0.0 0.0 0.00014210771978908447 0.005212675630667803 0.0 0.0005628890614608091 0.0015168103539305556 0.0 0.0 0.023277806745017476 0.9452641792979458 0.08555718947557266 0.0 0.0 0.0019769568706141318 0.19156759494857456 0.01104571381091527 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004006592075716744 0.0 0.0 0.046332929692472324 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00048813581041414974 0.0 0.0044466360767978705 0.0 0.0 0.0 0.0 0.06801515166610442 0.0 0.0 0.0 0.0 0.0 0.0 0.0018911449390607157 0.00028448916407958 0.0030552712539794625 0.0 0.0 0.0 0.0 0.0023714901023075617 0.0 0.0 0.0 0.0 0.03783260071722563 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000380636498151597 +Triphenyl phosphate 0.00012508036228595933 6.947338291989657e-05 0.007066408558883051 9.604604241560088e-05 0.0003573503320252631 0.0 0.008899905201486326 0.0 0.07269735761855818 0.01136907222933763 0.09110920205067836 7.487089810991304e-05 0.0018045753448239327 0.001076423497499488 0.0005256533933822513 0.0 0.0015086745049051175 0.020994445383889258 0.003158174638925686 0.013799861577471845 0.0008453798876868891 0.0005683714217028546 0.0 0.014381921761836709 0.051310920230406516 0.0 0.0008502024945116979 0.0015553061081424314 0.006087720695156178 0.09319719538313043 0.0008850807790028165 0.49352369372214705 0.024097410021578447 0.0029553896523573076 0.0834276310993994 0.0032024208753063345 0.012730761808602909 0.020379866972682993 0.04509527469541152 0.0 3.621068676882384e-05 0.1534510812351162 0.0011256883261074647 0.0016203732489589596 0.0 0.03746841220801022 0.0015440913255479135 0.02084960316571865 0.0027786910611503645 0.0382828358912919 0.0 0.01866125133349729 0.0003412817639484358 0.004297625865698053 0.0022719818657674596 0.0025758002684181185 0.014068360904298026 0.011153845444164987 0.006177675080128508 0.003323180694724719 0.0 0.008487368405312687 0.007855664083944837 0.020548838731255206 0.0007181446634817646 0.0010399750172430933 0.0 0.0235493319773733 0.0 0.009414877514759357 0.0 0.11407563332776915 0.014510945860984458 0.0065550864021773686 0.007869545961820004 0.0031511936687240913 0.0 0.017019506433089148 0.3511404548158184 0.007517378574735114 0.005158933517477381 0.0017173489248349157 0.0029053325266327687 0.0 0.0003570466536931676 0.0006794203921232511 0.0 0.01017900233131857 0.016805888268047606 0.05162600780534333 0.008230051982921044 0.008388590848313471 0.0420644724866129 0.00153718986489567 0.006186944656572584 0.0 0.0 0.008214283987899801 0.0 0.007624239545343446 0.004882473557904589 0.00807618885987984 0.0008979318796077836 0.0037862200781768247 0.19730293033207685 0.011095932822836448 0.0 0.0 0.0184216968485636 0.06779176605244225 0.0 0.0 0.2651187450269507 0.0 0.00928023660833626 0.008076981761418262 0.013313568567230163 0.015721832834795318 0.00786014267309181 0.023817758673078646 0.0795569454520204 0.007661249651959147 0.0 0.0 0.0011734678840505668 0.003058448937919691 0.0 0.0021836224946902346 0.005360898794681757 0.012550111539809028 0.052781325892338395 0.1792063481199907 0.08274232185019739 0.014182796882684218 0.09552444131483526 0.0 0.11772976158268496 0.007075839156270721 +1,2-Benzanthraquinone 3.097243888855389e-05 0.0003437637729513472 3.1530232576267535e-05 0.02170403830336347 0.006864678405062454 0.014049385648771598 0.0015558542775782928 0.0 0.006833803582186842 0.029003845375422742 0.014502300225841938 0.0001816605192353329 0.003445955844381289 0.007680394967257389 0.002144074670446207 0.0 0.0009240250887061408 0.0 0.02793891577687407 0.0005795346007742631 0.008716318579827059 0.12443864960515788 0.0 0.0 0.05171386031009925 0.0 0.0 0.0 0.016566218091492817 0.0012032759893841993 0.0017569707960511602 0.0259054897108241 0.004757137993526967 0.0 0.0033280178102668904 0.28952997066763914 0.007357527601722066 0.051038713466642405 0.002403101803461197 0.00011191471390652329 0.0028640477257399193 0.24521800543893776 0.003681335638271527 0.0 0.032518841141543145 0.0018014390528656927 0.03080299437793056 0.0 0.002882081768029324 0.02769715994134763 0.0006061741744126221 0.13066459378642178 0.0017642286952811496 0.040816239393167995 0.029378555087642796 0.005381833972533851 0.0 0.017174887867363466 0.03332714986895517 0.032837081803398595 0.0 0.0072577063839196305 0.07491345355179918 0.022200101841015545 0.008832038313254777 0.0018656755417058694 0.046055636054912925 0.002170996386152724 0.0 0.00792363426120554 0.020360157157732033 0.026517108242984772 0.03591642656946752 0.016304363476903463 0.0009372471365219886 0.03342882652719532 0.0010568898117064333 0.0 0.0 0.013642203333988849 0.007106023263605853 0.5006993559419709 0.0008843413730072797 0.0 0.0024496995071988715 0.000655258800124377 0.006793473213080414 0.010013464546914385 0.0 0.03332513580795648 0.02324711831397788 0.01936681845265751 0.24235945768491898 0.0007051273609181861 0.0 0.006066717077187918 0.0 0.0 0.14445142906744518 0.0016639658752219256 0.007485610896032623 0.02713927219740748 0.03932556195711096 0.008772358191305483 0.0 0.0013807658886028568 0.019973155386250614 0.0013562681196837697 0.0 0.0013638365899428506 0.001634221455569684 0.0 0.0 0.0 0.0 0.036764229880046594 0.05055502422735387 0.007948209907200665 0.0005837009075894701 0.0 0.0 0.0030165274496695015 0.008512835680445998 0.0 0.017489000703857577 0.0028304434263831096 0.019725584781574927 0.004566871075799095 0.0013152795118885926 0.0025283054326574153 0.1117708141308771 0.0 0.006044344865909068 0.0006454864808674065 0.002103518189245584 0.0018312070715986195 0.0 0.000450130027590085 +1,4-Chrysenequinone 0.0035514635277298164 0.0011320307542689208 0.013831180498304356 0.017411074891649555 0.006636710664600326 0.01786345354345653 0.021393739725308107 0.0 0.02060320260190112 0.025292273647878966 0.022207972468298084 0.0017581414903784104 0.007232984035775476 0.013176538928661061 0.004056292916711005 0.013867750645278752 0.0015588296695240582 7.586328191028819e-05 0.02879926693796668 0.013677191601206524 0.02080593974737234 0.11636616104609811 0.0150934155846718 0.006167993822119136 0.08355015896876168 0.0 0.0034342897722549853 0.006301628031654764 0.013295950281260491 0.001602885262047368 0.0025051610865224833 0.03418402690517781 0.029702417832770577 0.003379334475346136 0.03617896047244278 0.3107197666400225 0.013380114413088028 0.04926498280188368 0.012700565852866639 0.001547378406035381 0.001719936840064388 0.2600014252567014 0.0035160123497829767 0.012169570714193617 0.03616764222174731 0.0020625829145204063 0.06411414802059043 0.00839648677959117 0.0037522632021421884 0.04250466204452578 0.0008168722322314117 0.05650042858863693 0.01636055283167895 0.02252058198153618 0.03630956030729285 0.012809430291447425 0.013442038554047632 0.017022936517248514 0.0448006317765623 0.028339328128775588 0.01783614007510846 0.02015633124505948 0.07211765471868678 0.04790051511844309 0.007160952648316588 0.005955443273090227 0.05262204202675163 0.0158500059561554 0.0024125825851771436 0.008040414257259014 0.013762315437290043 0.03296857215846107 0.038430902438360094 0.048786875166626886 0.009951001928390489 0.02896157630884073 0.001369203631644362 0.014620653059363256 0.014699076135498498 0.020328563789016457 0.005187428349983511 0.432008405224844 0.0005736834159641399 0.0 0.0009077474227303355 0.010577435924801601 0.026471173983840364 0.016658800859066434 0.01840534236034041 0.03249421950424531 0.02945825414891096 0.017512851418269262 0.21887383493802492 0.008444373859187209 0.007675438157601377 0.012284352043018691 0.001718460589051417 0.0 0.1396019007486858 0.010350914733730652 0.019914847902731823 0.039840431746526885 0.034182011262964294 0.012367641828582078 0.015765343167650627 0.0 0.03564308409227861 0.00872249052885672 0.01689731093250841 0.036575183489601634 0.0071354745630704975 0.0031557086149399984 0.0054864166455875375 0.0 0.0 0.04703274012852377 0.05927116599911479 0.0416667342478074 0.06905083687448813 0.007977019036487551 0.0039042066344172127 0.007715769899429879 0.017537346068590913 0.02092840717976153 0.034859289603492605 0.04104895848241199 0.028271263810497608 0.014406921370181564 0.02044943415652968 0.01677928203816209 0.10995066314357335 0.010703413095917085 0.032393485084573174 0.022006812879161473 0.007948877596059547 0.00538312223431668 0.009954096181303329 0.012961208362920121 +Hydroxychrysene 0.001137720437242793 2.135249312914964e-05 0.0 0.0001681589883420906 0.0003851366154454509 0.00033365449229233305 0.007954364167739238 0.00969622861464154 0.00010183484755439642 0.006392489957432238 0.000240188110563202 0.0 0.06688508170118208 9.094088419889809e-05 0.002338469143839785 0.0 4.864403699289794e-06 0.016774089399122442 0.0010181223767416721 0.0024840191178874065 0.012006977883661592 0.000343316806629693 0.01036725399218085 0.0007488626391350021 0.016689869826376415 0.0 0.0 0.046734769642539094 0.06648544164294996 0.009417730669908536 0.00010613997319776393 0.001315142087735145 0.007315011619078756 0.007587402449571044 0.2768151802441769 0.017376829619041106 0.07742801008971137 0.019096574445198817 0.15447120900655886 0.0 0.003606776023541023 0.023041687218350246 0.06862827931449499 0.0 0.005804937246631021 0.025613529956724862 0.0030204627210692952 0.008849826509991835 0.004591818604627033 0.06421000799586139 0.00031194731882671506 0.0 0.03990526239142728 0.015467660429560224 0.0015387235722406183 0.009171103592485371 0.0 0.0 0.061883853445187174 0.0 0.0 0.024392600355246114 0.017252679828387015 0.001062917469655952 0.00019463588540645635 0.006940168468957292 0.0 0.016680515326935662 0.0004655057504455581 0.0 0.0004510278585516964 0.21690711597669307 0.038777923659966615 0.02226408728992851 0.021755265361705297 0.0 0.0034415960329854003 0.0 0.0 0.0014079375594358695 0.0 0.00039828108559777036 0.0009478175044175336 0.01688042387668877 0.020004034493357917 0.0 0.007108365469615084 0.0012024764356962057 0.0006679673511465905 0.011568253593674378 0.0009143037010166812 0.022783801362213182 0.14762562815382926 0.02038480177656665 0.0 0.0 0.0 0.07315249095750119 0.06146914775886436 0.0 0.013234370682496444 0.05802773630940977 0.000129698365109766 0.00022504738456261502 0.0 0.00913137426878632 0.0 0.03067756200421826 0.0007825787428108316 0.006900889902817379 0.008385810139878876 0.0 0.0 0.0 0.0 0.002593822882825132 0.06521680786604908 0.014759568408764627 0.007481560487121107 0.020382802780777476 0.0030891033072418107 0.0 0.0017488502995111925 0.0 0.007582113892785983 0.004093816240011652 0.003665218332382956 0.010259272881285947 0.012889643021158718 8.305143267418125e-05 0.1879350717506167 0.0 0.018027063872283554 0.009769960603711094 0.02625026394835502 0.0006750660371233136 0.003058868777775846 0.008402217084851499 +1-Nitronaphthalene 0.0998443907616445 0.0018804830588462584 0.2248805820668804 0.061274279678266895 0.0600088009320041 0.006817688388258915 0.018882542993978645 0.0 0.11972707731626316 0.03608205988039894 0.0 0.05770206597323989 0.06073349747753521 0.09807736653542241 0.004616932165815341 0.08073919020315257 0.0003944994227226394 0.03458273866338901 0.007263520891925877 0.02017186636674723 0.005233444363794684 0.024887900947913582 0.002085998529079782 0.03147135663239403 0.01003637360741073 0.0 0.0003673117463875344 0.005569585475277545 0.04902284357983593 0.000511929939554496 0.034895690444722835 0.029824916740104606 0.4441852730946378 0.013101161029864535 0.023372364638555673 0.06510245988990827 0.004440871265219672 0.025784796700940135 0.0 0.000698852930523526 7.180072273904042e-05 0.06161084326741242 0.0002313859995802323 0.006831311094376143 0.009060178466661177 0.01567609432114484 0.019085488288966165 0.0 0.003394428559555118 0.02635680070950081 0.0006311082343698007 0.0 0.006741145826303839 0.007562369769847791 0.01854544738368268 0.013741509663559935 0.02000515158496922 0.06083667755659052 0.07673464184613361 0.011659029731026003 0.0317766295578417 0.0064584575972643984 0.07182648474723641 0.02181054156294172 0.002896936183258692 0.032473721592689145 0.02126745129112841 0.0022503962316537548 0.0 0.0 0.0 0.1211193073924044 0.08189442078851188 0.18986198153962558 0.003176973918904405 0.0010354272828927294 0.01481887358768895 0.0 0.0 0.0 0.0 0.003445751806353447 0.0 0.0 0.0 0.0019331071483750467 0.09923565601917048 0.0 0.15940985950284528 0.0009989617364880303 0.02667246822804255 0.0001680219231429958 0.007930167548740251 0.031533416978282075 0.0 0.0 0.0 0.002891298094045169 0.0 0.02173277675016597 0.0 0.07538215713810223 0.03358155857809845 0.11139626548243896 0.0 0.0 0.0 0.0 0.23739288762841576 0.13424596834935312 0.02308915811001847 0.0 0.0 0.0 0.011514415308679318 0.0008141086669947695 0.1375391086348509 0.06398561971542999 0.1817491348572896 0.0 0.0009305568845539555 0.026930387247606075 0.0064745969070444265 0.0031148774444086386 0.0 0.055273154385132146 0.01240400024612787 0.029450696769224786 0.015225754767717677 0.024852507288048973 0.0 0.0 0.0005442833709529262 0.0009773370184159825 0.00092901455900404 0.0 0.0005939722254586341 0.007884902879833311 +Hydroxyfluoren-9-one 0.0 0.0 0.0008736146936799256 0.0032453833822524395 0.0013807570798464682 0.0009205445280843704 0.015608853791665368 0.0 0.010108635963882836 0.09025857672755687 0.0018599081447408883 4.1690399733471966e-06 0.0023755455783186926 0.002732393049335077 0.0005789307472268844 0.0 6.996445604021774e-05 0.0 2.0061171669952684e-05 0.005425577214765359 9.21248056345253e-05 0.0026428033505490733 0.0 0.0061531887328878316 0.020849907037918773 0.0 0.001618326262882636 0.0 0.0042713382264128125 7.395346515705396e-06 8.655704317516709e-05 0.004234191189622063 0.04627096426522107 0.24849347539341335 0.0016575629117037373 0.006235868460670947 0.0012081383137428825 0.0011646387123835388 0.0 6.489866232563569e-05 0.05431467765664733 0.005792502147855247 0.000412100914857443 0.009484723884179152 0.0 0.03787269994223201 0.0006839713449678977 0.013958873702097389 0.002468863101685405 0.22299854220633197 0.0 0.0 0.0 0.003230345321431776 0.01141260622382929 0.0031385597655854696 0.0010103424984297682 0.02855528170423886 0.008476295581776126 0.0 0.010891892113313333 0.000960645801251573 0.008994055822937778 0.00832870140565289 5.1462521116430365e-05 0.003712477527245943 0.0 0.0 0.0 0.0 0.0 0.000769752109142082 0.020177376145126935 0.0024381232403515724 1.8772353234899138e-05 0.0 0.009186932078288758 0.0 0.09466626728912925 0.0 0.015331320023725009 6.93609778195044e-05 0.0 0.0008160489117617483 0.0 0.02243046506412175 0.0041775344642023685 0.005026413331388292 0.1523860613282736 0.030646755212998783 0.0020277634707805314 1.2330813534450276e-05 0.052652931181796675 0.0 0.0 0.0 0.0 0.0 0.0 0.054495071557615675 0.0 0.0397856882228028 0.0007250650601632421 0.0011534226679822202 0.012050823360945132 0.0 0.0 0.0010562668792970297 0.0 0.02145794521360362 0.0 0.0 0.0 0.0 0.01573774883953784 0.12208072766906163 0.0031203932772319912 0.035346178808033445 0.0011594433878730785 0.011004219449202927 0.0 0.2428335730733469 0.006748145589820356 0.006847760157221253 0.0 0.0033713811889122427 0.0041909051776255766 0.027906146182990053 0.0007538025499129202 0.00912034579857592 0.1765304086864463 0.025920164978722963 0.00019262259647749312 0.0 0.0001884073666801201 0.0 0.0013293267900413106 0.0 +1,4-Naphthoquinone 0.008682263563095765 0.003346104056771972 0.015369442400122755 0.04930755252499487 0.49826122680474505 0.1404383817258735 0.003883020761604332 0.0 0.08166783261609603 0.11873949064030909 0.0013512399676443613 0.0 0.008421922555296175 0.0423755980928891 0.02356382077420337 0.34080173678898085 0.545085429754064 0.009618906545140676 0.012636517213044023 0.11803383582908032 0.0003953554485728344 0.044354438682251175 0.000749814530134586 0.45550160428460873 0.04424436433763052 0.0 0.0016182298462793145 0.03332391789564293 0.03281673286292647 0.0002624443343213739 0.061488064443084425 0.1932831868812796 0.02457402562163793 0.021659210946885957 0.011218968609848595 0.07948171085732955 0.018769869409368867 0.01799506548473187 0.0 0.00011897780234847456 0.0 0.05969581852185742 0.00011554045376352923 0.0 0.002106421315281568 0.0009179831393066587 0.007404478302229172 0.0003597876475370461 0.0007899405685577388 0.014419802508792944 0.12206911287593267 0.0 0.0 0.007859981852159035 0.030227792425452732 0.08809419760694752 0.008211841823260653 0.04575820837301995 0.07185534077573726 0.03784970506490396 0.23571567422202555 0.10415692282198355 0.06354754939141383 0.06670297292106728 0.00579936284023901 0.0035832683960461296 0.1559769886983056 0.0 0.0 0.004991194969340459 0.0 0.0 0.10217553541540202 0.008600004535715687 0.00196881980287851 0.0018710070194374543 0.0 0.0 0.0 0.009345695732024359 0.0002311605203876329 0.0050314119826730995 0.0013931199086969586 0.0 0.17355569431838436 0.0 0.005028990021139156 0.0 0.012625177196211479 0.15788141064947422 0.0031338847386590215 0.00021605469068939828 0.0018123785088382167 0.017327773542706433 0.0 0.0 0.0 0.0 0.0022008930105513053 0.00796495376006758 2.1344661593321676e-05 0.0067828821918431694 0.009929519002637948 0.10022978679313033 0.0016056605920492682 0.0 0.001872548625143859 0.0 0.19562275813235072 0.008986651620878808 0.03375133875893159 0.0 0.045021029108914846 0.0 0.0 0.010556489399051027 0.09917520935548513 0.0369704009533799 0.1216988274088978 0.0 0.001681507230640238 0.0009662784126223278 0.0 2.3724872599244416e-05 0.0008308013703498123 0.16035195522907994 0.08478134802571259 0.18577562000946946 0.00022697398702536855 0.01145158148729762 0.0 0.0 0.005580890588976501 0.000726814271633574 0.001161199385790428 0.0 0.00026486950966296384 0.006711806131417055 +2-Methylnaphthalene 0.02344277235773653 8.914725704303128e-06 5.0790032833003474e-05 0.0018180407400053323 0.000982813212180737 0.0005289140732614099 0.00029508760332477596 0.0 0.0037316886916523052 0.13995778649994448 0.0 0.0 0.0014499436197296276 0.023005766423008434 0.00029254051257262507 0.022791556581353623 0.0007082475068882501 0.6448171811704204 0.0008107307770056529 0.07238839233502255 0.001260921655171053 0.0014659101262690902 0.0 0.0014266124225742448 0.491883655999675 0.0 0.011691728956238863 0.0 0.0034156434312652673 0.0 3.0220450017358866e-05 0.11027808563158087 0.1832703469368796 0.0 0.08148119390533994 0.0058731678442284765 0.054091370978979474 0.07977420072027211 0.0 8.187697573332362e-05 0.0 0.05241402421650865 0.0 0.0 0.0 0.0074191574481983985 0.0 0.00023782018017258846 0.0007221794926803318 0.049619449749605644 0.0 0.0 0.0 0.02208440466322612 0.041664672240571736 0.00025837801739118314 0.0 0.0 0.05867095086116235 0.0 0.0 0.00020530587247547856 0.004834255401186343 0.0 0.0003717023032747621 0.002133065322666424 0.0 0.0 0.0 0.0 0.0 0.0 0.025879148957033946 0.013762700272260567 0.0009956605212503749 0.0 0.0012163050755522274 0.0 0.0 0.0 0.003158920012981193 0.0004504295912921333 0.0 0.0 0.0 0.0 0.0043014186313907595 0.0 0.017118064189282366 0.001406225054707713 0.0004039307274033824 0.0 0.007052319891856193 0.0 0.0 0.0 0.0 0.0 0.0 0.011136237315011595 3.2194182153214486e-05 0.0061430229544310565 4.0696616905979417e-05 0.12001351764631461 0.0010613440842430905 0.0 0.0012377574785076278 0.0 0.0160035701691519 0.03379195676202491 0.0 0.0 0.0 0.0 0.0015004216772177919 0.0008644355763866955 0.0 0.039015207203232045 0.03503319454840671 0.0 0.0 0.013204660599594641 0.0 0.0 0.0005491609646322877 0.0 0.0 0.008590465490135132 0.0 0.014266364391322818 0.0 0.0 0.006405040397832769 0.0 0.024428309613635416 0.0 0.0 0.0 +1-Methylnaphthalene 0.029909318583855232 0.0 3.8769826134582524e-05 0.0013877747161012484 0.0009842577572277543 0.0004037387951274155 0.0003521073416810844 0.0 0.0031036811854909994 0.13634021724190765 0.0 0.0 0.0014863449049537128 0.029010432016459135 9.32918185576131e-05 0.022292567050253613 0.0007192902340796017 0.6265974961958866 0.0008520452471218493 0.07355535668070412 0.0014655379083130672 0.0011375958544522183 0.0 0.002198790309737005 0.4934916130204833 0.0 0.011848889491502153 0.0 0.0032498691423460957 0.0 4.7587632729434985e-05 0.11199749982361164 0.19146681243865757 0.0 0.08204349119275471 0.007255109730560245 0.05493474317205845 0.07752017592686791 0.0 8.238565956322814e-05 0.0 0.05465478844446883 0.0 0.0 0.0 0.0073430880659147435 0.0 0.0 0.0007589814297907858 0.04412394988827575 0.0 0.0 0.0 0.02167315599925763 0.040485278477708636 0.00025998326377788114 0.0 0.0 0.057311974330191424 0.0 0.0 0.0001900564252990167 0.00485328271245653 0.0 0.00038773886499764485 0.0016282441077641258 0.0 0.0 0.0 0.0 0.0 0.0 0.025711080454568165 0.009860761216390424 0.0009293010119155249 0.0 0.0013026118991010382 0.0 0.0 0.0 0.0031265312820843564 0.0004691867476399169 0.0 0.0 0.0 0.0 0.0 0.0 0.01694255092138604 0.00010984884222620408 0.000493129872993689 4.111273273831739e-06 0.006957675744433802 0.0 0.0 0.0 0.0 0.0 0.0 0.011022056331600492 0.0 0.005130580483821817 3.76738056133187e-05 0.12067889055263885 0.0 0.0 0.0 0.0 0.015550560225090456 0.03305212872090596 0.0 0.0 0.0 0.0 0.0015194879903214942 0.0008555724297586752 0.0 0.031553077579982554 0.033735777792206205 0.0 0.0 0.013069271860092907 0.0 0.0 0.0 0.0 0.0 0.00874913381472835 0.00025132877636539216 0.014741099290662899 0.0 0.0 0.0002445249114373695 0.0 0.02339234657252034 0.0 0.0 0.0 +2,6-Dimethylnaphthalene 0.02245781349903576 0.0007522228669876515 0.11101349958339218 0.011673950392194406 0.0151759176165463 0.004160671369867917 0.004571953722431548 0.0 0.031876977829405274 0.030002642951094373 0.0 0.0 0.0067770064815619235 0.01910612141600414 0.002408878141769753 0.005770137794775571 0.0006585999918344611 0.07642026617047651 0.0007824315784789312 0.07754505197775356 0.0010477682159726876 0.004787837825781398 0.001768102929875499 0.0026377496778861374 0.37634144914082795 0.0 0.013602486416723705 0.009922085159687415 0.07045762727673932 0.0001824199399993413 0.6520526584093534 0.11012979701855889 0.09179720644203192 0.1710624900111479 0.07226225310842278 0.09042622673124143 0.05403349412771782 0.03995353210221013 0.0 8.608970699983348e-05 0.0 0.016241975443461055 0.0004947891079569761 0.0 0.001312177972406081 0.008294003545063029 0.008779008451714932 0.0021567970115776683 0.0005757616712447774 0.05922879180335925 0.0002430311648766438 0.0 0.0 0.008186810915290318 0.07025769700271811 0.0187824171771239 0.0026241123025995145 0.005421099506840083 0.01606744931481903 0.07054546626274591 0.02393327882960063 0.003838032183480859 0.43253258077919743 0.009407045756972881 0.00021516987369512964 0.023810934627302636 0.00844638699583546 0.000688921034950701 0.0 0.027719111219876757 0.0 0.001711747972930546 0.06163059414147837 0.027088917467034405 0.00022920783632259792 0.020161220401420543 0.0012255726085100014 0.0 0.0 0.08724027948212339 0.00246967452420318 0.001525935849407515 0.01049951067873243 0.0 0.0 0.0 0.023219123184332308 0.00013728590177421884 0.1626009219676974 0.04909289490803894 0.029384581344162233 0.001936858262237667 0.010328100805154741 0.0 0.000259362827706127 0.004095608139069801 0.0 0.0 0.0 0.013982175469693225 0.0006234358957432748 0.06849158535784064 0.010234120043398924 0.11427670678118351 0.0 0.0 0.0 0.0 0.0018979911674479237 0.028049939863866072 0.04404232070331228 0.0 0.0 0.0 0.0019006138563947886 0.000675824177897544 0.02502995785413737 0.09033403505779773 0.030742858576259694 0.0010182469339131766 0.01822225452345914 0.012058284819339632 0.007585387121370582 6.355275178217951e-05 0.0010539979783917644 0.021551380205673425 0.0106109853660564 0.01086581044054101 0.0010468573320176447 0.015265743472975445 0.0 0.0 0.006069776422352785 0.007831858763260119 0.003620156796847848 0.0 0.0 0.004845624363862005 +1,3-Dimethylnaphthalene 0.021938451483523795 0.02524901432897734 0.07858751402730624 0.0048075452303480036 0.014306967735194843 0.00568563467872059 0.0036503315637398622 0.0 0.03297323758222142 0.05451956891846487 0.0 5.493899411126993e-05 0.007452225976095048 0.022550201936497555 0.0018737343522813653 0.0015873697304562013 0.0013888700860279495 0.07383737813265526 0.0005601790998434057 0.0744585821479323 0.0010593546162696067 0.006871774431504577 0.0014519921599755914 0.004212315791392091 0.40563610002690487 0.0 0.0403391178888878 0.06313881247058668 0.06003482464398984 0.0011068978462480017 0.4653507600750384 0.13057292910299126 0.1080506189101584 0.12387858622382077 0.0746844596526401 0.06825731461386936 0.055891760225035905 0.04770328618127886 0.000567162874442437 0.007649449178782145 0.0 0.01538385114773875 0.0037095758038668144 0.12501061613532555 0.0018358913043557113 0.008364616151154242 0.01892306178709758 0.0 0.0011248662502682115 0.04700327494494904 0.0005446973332144102 0.0 0.0 0.008824333032446827 0.05845868551401615 0.013656792501512194 0.04274347489379649 4.607687186338635e-05 0.018044279215169698 0.0580150853811107 0.022563299169393147 0.008111769803758405 0.30934471447933987 0.03182725976192953 0.0004805623185711644 0.1326151986454558 0.03570561942783923 0.019432950739041378 0.0 0.08166209555320737 0.0 0.00528794317387125 0.06399874314874268 0.04074079469273713 0.0005537391239767902 0.014377779521900596 0.0016618567857891566 0.0 0.0 0.06441207066619323 0.0018457542741090406 0.002498501591279514 0.01823369918163242 0.0015387600054524058 0.0 0.0006320082281969703 0.06679024234785359 0.0002510300609717941 0.0816709394975333 0.03981323642492478 0.025906774795454925 0.0014303087214993931 0.010162082991465144 0.0 0.00018995458270375807 0.0044341996874651245 0.0 0.0 0.059124145894595775 0.1333057804755496 0.0013265355597424568 0.15898578027837335 0.0011997434569852082 0.0887629768574109 0.0 0.0 0.0 0.0 0.0018473076567759534 0.02035049202005384 0.10443972209418936 0.0 0.0 0.0 0.00040055525288061215 0.0005050889713101306 0.03338796663025898 0.088328233846382 0.059207178368745464 0.0 0.013272728639955919 0.009699315790365102 0.0002723416207295805 0.05622121216821558 0.0011349913946474596 0.01551275020890822 0.009973998403951422 0.014144182616350457 0.0021971301430689797 0.014664733235697006 0.0 0.0 0.00811750428718187 0.005914637140242994 0.012197837692864743 0.0 0.0005479358984685946 0.0009493031417388285 +1,4-Dimethylnaphthalene 0.017748114880895074 0.0004015909106779745 0.037678209123937566 0.011399828367694294 0.015426629112754308 0.004403499186127994 0.003351830627391269 0.0 0.015227921515441698 0.025657948945971763 0.0 0.0 0.004431378598926505 0.015581260751445848 0.0016131035818190585 0.000970669658180392 0.0008864548483823114 0.09766877277934125 0.0006093925914801314 0.09367406332255947 0.0008612918975500117 0.002916771388664939 0.001048968749466283 0.0019528239471740347 0.5025544000627589 0.0 0.016442861996453978 0.010231185678991098 0.07272876930808615 3.6677925196896954e-05 0.36631101106856906 0.14246675374411547 0.11544956100201756 0.0966204004419081 0.0972652186257174 0.04845008354803218 0.07063917732528502 0.04368642260145767 0.0 4.4449449679806725e-05 0.0 0.014454246607811425 0.0006972830987059912 0.0 0.0024838469240409575 0.0032714015460429302 0.0020894865232562103 0.0 0.0006601058302755725 0.02766554275000291 0.0 0.0 0.0 0.009052863067913622 0.045156055710296385 0.0085455315193165 0.005010889821316014 0.004907540291429209 0.014742968391183029 0.041940724847722585 0.007029190733989317 0.002540630113666488 0.2542407331228825 0.0020669596394282297 0.00026215029858722374 0.008785742652986366 0.0 0.0 0.0 0.018242226669165914 0.0 0.0 0.06214661185142963 0.013955455087009213 9.128173370600892e-05 0.011322367075128766 0.0007798140158478975 0.0 0.0 0.06674309554024556 0.0010550300303330462 0.0014333584577539342 0.006909222382749611 0.0 0.0 0.0 0.01877967559042124 0.0 0.04954236705295887 0.030015499433254492 0.023092811937145484 0.0014867465420373746 0.0066396224404687305 0.0 0.00017006366915595084 0.003672598671757104 0.0 0.0 0.0 0.012321648215182335 0.0 0.020323209004596773 0.0003213442105475259 0.07825745569761527 0.0 0.0 0.0 0.0 0.0024435357314426857 0.015787026602417858 0.02612914513692909 0.0 0.0 0.0 0.0007155600935405696 0.0002887080042003107 0.03543262834924716 0.06038335248482831 0.021798182461863155 0.0 0.010175612334429525 0.0060384440173912295 0.0 4.167140776734953e-05 0.0 0.008945594152695356 0.010941547040763406 0.008048944057852545 0.0 0.01628953581208541 0.0 0.0 0.00013192827251753655 0.004398304171703173 0.004610178322123631 0.0 0.0 0.0 +1,5-Dimethylnaphthalene 0.019646929079046693 0.008278029652290995 0.1254128873479193 0.001816361114478563 0.01341486762067665 0.003756063977316725 0.006256285433925497 0.0 0.047520019867851856 0.031690908105173915 0.00014805015617010402 0.001635709675873429 0.0073102280711004825 0.02096182839449299 0.002170403590956211 0.023560740266956894 0.0007407667404980656 0.06751455526654611 0.0005554253177402493 0.06709370579291438 0.0008654292016760101 0.004928043109915222 0.001989849317250383 0.0037592199346828652 0.3095309609464523 0.0 0.015175604443887977 0.008338252679453068 0.06003647746169325 7.327874027469304e-05 0.7083542048797238 0.11323002128434526 0.09446836022930223 0.18647998123977447 0.06081164594021368 0.10197399515189165 0.046355009203409216 0.03716195058679939 9.535884911917465e-05 4.0402537646628604e-05 0.0 0.021109624217946807 0.0005713898606252139 0.0357101276799749 0.006384758168612793 0.007022566036731929 0.023334470423490912 0.00026173562812152487 0.0005957205135548262 0.06340937500787319 0.00040017318181836915 0.0 0.0 0.00834991241330807 0.07758927694082587 0.028011873888282142 0.002912479611170666 0.0 0.016827460827526144 0.08107545109053585 0.0401574823319385 0.007148289753312005 0.4605229693016132 0.006169858290946092 0.0006634854333547711 0.03653349976642338 0.013907753603157767 0.002981068517463664 0.0 0.032203639291208376 0.0 0.002818550588548781 0.0709275536860452 0.025816350327318018 0.00041676483434809406 0.021897437066906045 0.0015736952902418305 0.0 0.0023994441115891916 0.10855322977987435 0.0027277339919838076 0.001872319122331749 0.012227228842035292 0.0 0.0 0.0 0.017900106095174895 0.0016921665917684781 0.18341368344055975 0.054611190278767936 0.03761431801990337 0.002408581191755091 0.013314877016096814 0.005131918029637728 0.0003310532308638297 0.0039259614446050415 0.0 0.0 0.0 0.01986580841771735 0.0 0.1096517312548561 0.001993612799585142 0.11902274375265011 0.001168073963869819 0.0 0.001362227674977809 0.0 0.0016601181824357004 0.030197434642252573 0.05093902353815034 0.0 0.0 0.0 0.0019675959205486416 0.003015945815017623 0.03357424695272785 0.0873209494254173 0.04109999762646678 0.0019547574211437194 0.019679615510775992 0.012969261477537722 0.0006196433459215801 0.028059101269310577 0.0006043851699781928 0.021059089885921013 0.011019303725327967 0.010506434588706995 0.0005566343255835754 0.015295506123375852 0.0 0.0 0.00011991682766470697 0.009150889571684523 0.008268663204075053 0.006208864545481163 0.0 0.0032481835312153716 +1,2-Dimethylnaphthalene 0.02552594380384112 0.0013333112266629833 0.06414632303673098 0.010720369040316901 0.0011724971632938602 0.003163214634931785 0.011050389714161338 0.0 0.017785519436036616 0.026177723193011083 0.0 0.0 0.004385551602088693 0.02561257316916911 0.001974557644030199 0.0015677535948490562 0.0008674175081606813 0.10255111278931799 0.0006569763819180819 0.09350946475870409 0.001185324330206562 0.0013032983224698163 0.001124000060764786 0.003349513592181942 0.49668201223230757 0.0 0.016230003349881086 0.007840202408556677 0.05599584822082561 0.0 0.4012524853732212 0.13506174227644582 0.1271604072168188 0.10560356531311123 0.0955555940521541 0.05497344505471457 0.06849875191494263 0.03660478949447746 0.0002704307426716376 3.364459918444728e-05 0.0 0.020098665920284007 0.0002226812197239674 0.0 0.0008823876626530085 0.0027907415949366037 0.0020135986345076284 0.0 0.002047518647997775 0.02948636756991578 0.0 0.0 0.0 0.009872848090204622 0.0488157380553548 0.015817907406207917 0.01887150563379986 0.005282618439203998 0.016233916085930306 0.044907767113360364 0.011353027210873662 0.0026083534476007185 0.2488863848836876 0.0005984591740215051 0.0002734438305994417 0.011294991825598165 0.0 0.0 0.0 0.02039115987705114 0.0 0.0030700108348388423 0.05118094367999248 0.015522211364098995 0.00011850180754742908 0.012404208512950203 0.001378493547818376 0.0 0.0 0.06304288320374137 0.0010320454538806274 0.001117913262228454 0.007769409636884298 0.0014390836304003347 0.0 0.004592937878771733 0.009641059468909153 0.0 0.07637582545733318 0.033445089470776866 0.024045525496305797 0.0013909023566899509 0.0072710207852065955 0.0 0.00023744791117259525 0.0036135317351527543 0.0 0.0 0.0 0.005906533475028299 0.0 0.034012648288554014 3.392039627698545e-05 0.0860284666016461 0.0 0.0033369812205856614 0.0001273216830273765 0.0 0.005990660563908464 0.012097667648274973 0.027998127433808955 0.0 0.0 0.0 0.0013373152602140174 0.0013380343771495426 0.016866504814676546 0.06727389384934654 0.024268878790017264 0.0 0.011147882444164297 0.007416438543319335 0.0 6.62612392301869e-05 0.0 0.01018138961744984 0.008384555432170461 0.006738417587831837 0.0 0.03451727183497209 0.0 0.0 0.0003941619243500737 0.006153017511029584 0.004118644880573305 0.0 0.0010729496909995008 0.0 +1,8-Dimethylnaphthalene 0.022418346731408093 0.0007901817491767567 0.08966727929106912 0.010405458688239605 0.013240975585849158 0.005511798831830123 0.005730469050910989 0.0 0.035634292774897526 0.029068019488782466 0.0 0.002184991749276394 0.005994613091605175 0.02024165045718288 0.0021613873874152187 0.002647839760780418 0.000788999199574584 0.08356695063172725 0.0006020154674311651 0.08189786104093089 0.0010086229456905524 0.0027413402460668684 0.0016254878295065573 0.0025078061726011387 0.4113505112863148 0.0 0.01726279721162555 0.007906166087113649 0.05810352811385471 1.2982456820949428e-05 0.5830219832859769 0.1151934453026107 0.10949196835342015 0.15336356955080963 0.07906815500026255 0.08094421711595706 0.05697036348322429 0.036091162535657986 8.18248178586147e-05 6.571801313763197e-05 0.0 0.01645768057937275 0.0003685067751844917 0.013312956748772697 0.006333972920563337 0.005685934480874613 0.0020926602653532017 0.0 0.0006752230714312439 0.054411490799144 0.0 0.0 0.0 0.008689948033620935 0.06548744789242042 0.02101988046305396 0.0017736461479362481 0.004707041070843819 0.015397800499741595 0.06497674579338782 0.01917456732546519 0.004292765613176006 0.3857514130094851 0.006256898098581392 0.0002572578970730676 0.022316887193405712 0.0 0.0012384713797093468 0.0 0.034150761504614366 0.0 0.0 0.06682088443372214 0.02359659035727213 0.0001701204297027845 0.018022983280675427 0.001476264779279833 0.0 0.002058897304300965 0.11342068715579184 0.002126928213236992 0.0017092366157729405 0.012944718561682127 0.0 0.0 0.0 0.02131676329481467 0.0002573404853488824 0.13107424796186137 0.05367821708362897 0.038266674830675515 0.0025195738947529508 0.01106299975788126 0.0019256631617095108 0.00032876303492630684 0.005640465933897259 0.0 0.0 0.0 0.013305702431414235 0.0 0.06760853087578181 0.00034616002384037177 0.10728426863231379 0.0 0.0 0.0 0.0 0.0020907279166665674 0.0151109210820267 0.0404898691568255 0.0 0.0 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