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comparison test-data/split/num-chunks/chunk_0.msp @ 5:ce2f8af32ea7 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:22:56 +0000
parents 47852313ba6d
children
comparison
equal deleted inserted replaced
4:9b90d5080f03 5:ce2f8af32ea7
1 SYNONYM: 1-NITROPYRENE 1 SYNONYM: 1-NITROPYRENE
2 DB#: JP000001
3 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N 2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
4 MW: 247.063328528
5 FORMULA: C16H9NO2 3 FORMULA: C16H9NO2
6 ACCESSION: JP000001
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA 5 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44 6 INSTRUMENT: VARIAN MAT-44
10 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 7 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
11 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H 8 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335755 15 LAST_AUTO-CURATION: 1495210335755
19 MOLECULAR_FORMULA: C16H9NO2 16 MOLECULAR_FORMULA: C16H9NO2
20 TOTAL_EXACT_MASS: 247.063328528 17 TOTAL_EXACT_MASS: 247.063328528
21 COMPOUND_NAME: 1-NITROPYRENE 18 COMPOUND_NAME: 1-NITROPYRENE
19 SPECTRUM_ID: JP000001
20 NOMINAL_MASS: 247.063328528
22 PRECURSOR_MZ: 0.0 21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 247.06333 22 PARENT_MASS: 247.06333
24 NUM PEAKS: 75 23 NUM PEAKS: 75
25 51.0 2.66 24 51.0 2.66
26 55.0 8.0 25 55.0 8.0
97 218.0 5.33 96 218.0 5.33
98 247.0 52.66 97 247.0 52.66
99 248.0 10.16 98 248.0 10.16
100 99
101 SYNONYM: 3,4-DICHLOROPHENOL 100 SYNONYM: 3,4-DICHLOROPHENOL
102 DB#: JP000003
103 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 101 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
104 MW: 161.963920108
105 FORMULA: C6H4Cl2O 102 FORMULA: C6H4Cl2O
106 ACCESSION: JP000003
107 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
108 LICENSE: CC BY-NC-SA 104 LICENSE: CC BY-NC-SA
109 INSTRUMENT: VARIAN MAT-44 105 INSTRUMENT: VARIAN MAT-44
110 SMILES: Oc(c1)cc(Cl)c(Cl)c1 106 SMILES: Oc(c1)cc(Cl)c(Cl)c1
111 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H 107 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
117 IONIZATION_MODE: positive 113 IONIZATION_MODE: positive
118 LAST_AUTO-CURATION: 1495210335820 114 LAST_AUTO-CURATION: 1495210335820
119 MOLECULAR_FORMULA: C6H4Cl2O 115 MOLECULAR_FORMULA: C6H4Cl2O
120 TOTAL_EXACT_MASS: 161.963920108 116 TOTAL_EXACT_MASS: 161.963920108
121 COMPOUND_NAME: 3,4-DICHLOROPHENOL 117 COMPOUND_NAME: 3,4-DICHLOROPHENOL
118 SPECTRUM_ID: JP000003
119 NOMINAL_MASS: 161.963920108
122 PRECURSOR_MZ: 0.0 120 PRECURSOR_MZ: 0.0
123 PARENT_MASS: 161.96392 121 PARENT_MASS: 161.96392
124 NUM PEAKS: 36 122 NUM PEAKS: 36
125 51.0 2.25 123 51.0 2.25
126 53.0 6.4 124 53.0 6.4
158 164.0 62.28 156 164.0 62.28
159 165.0 4.54 157 165.0 4.54
160 166.0 9.78 158 166.0 9.78
161 159
162 SYNONYM: 2,6-DICHLOROPHENOL 160 SYNONYM: 2,6-DICHLOROPHENOL
163 DB#: JP000005
164 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N 161 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
165 MW: 161.963920108
166 FORMULA: C6H4Cl2O 162 FORMULA: C6H4Cl2O
167 ACCESSION: JP000005
168 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 163 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
169 LICENSE: CC BY-NC-SA 164 LICENSE: CC BY-NC-SA
170 INSTRUMENT: VARIAN MAT-44 165 INSTRUMENT: VARIAN MAT-44
171 SMILES: Clc(c1)c(O)c(Cl)cc1 166 SMILES: Clc(c1)c(O)c(Cl)cc1
172 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H 167 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
178 IONIZATION_MODE: positive 173 IONIZATION_MODE: positive
179 LAST_AUTO-CURATION: 1495210335848 174 LAST_AUTO-CURATION: 1495210335848
180 MOLECULAR_FORMULA: C6H4Cl2O 175 MOLECULAR_FORMULA: C6H4Cl2O
181 TOTAL_EXACT_MASS: 161.963920108 176 TOTAL_EXACT_MASS: 161.963920108
182 COMPOUND_NAME: 2,6-DICHLOROPHENOL 177 COMPOUND_NAME: 2,6-DICHLOROPHENOL
178 SPECTRUM_ID: JP000005
179 NOMINAL_MASS: 161.963920108
183 PRECURSOR_MZ: 0.0 180 PRECURSOR_MZ: 0.0
184 PARENT_MASS: 161.96392 181 PARENT_MASS: 161.96392
185 NUM PEAKS: 33 182 NUM PEAKS: 33
186 53.0 7.25 183 53.0 7.25
187 60.0 3.0 184 60.0 3.0
216 164.0 63.43 213 164.0 63.43
217 165.0 4.35 214 165.0 4.35
218 166.0 9.91 215 166.0 9.91
219 216
220 SYNONYM: 2,4-DICHLOROPHENOL 217 SYNONYM: 2,4-DICHLOROPHENOL
221 DB#: JP000007
222 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N 218 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
223 MW: 161.963920108
224 FORMULA: C6H4Cl2O 219 FORMULA: C6H4Cl2O
225 ACCESSION: JP000007
226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 220 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
227 LICENSE: CC BY-NC-SA 221 LICENSE: CC BY-NC-SA
228 INSTRUMENT: VARIAN MAT-44 222 INSTRUMENT: VARIAN MAT-44
229 SMILES: Oc(c1)c(Cl)cc(Cl)c1 223 SMILES: Oc(c1)c(Cl)cc(Cl)c1
230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H 224 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
236 IONIZATION_MODE: positive 230 IONIZATION_MODE: positive
237 LAST_AUTO-CURATION: 1495210335864 231 LAST_AUTO-CURATION: 1495210335864
238 MOLECULAR_FORMULA: C6H4Cl2O 232 MOLECULAR_FORMULA: C6H4Cl2O
239 TOTAL_EXACT_MASS: 161.963920108 233 TOTAL_EXACT_MASS: 161.963920108
240 COMPOUND_NAME: 2,4-DICHLOROPHENOL 234 COMPOUND_NAME: 2,4-DICHLOROPHENOL
235 SPECTRUM_ID: JP000007
236 NOMINAL_MASS: 161.963920108
241 PRECURSOR_MZ: 0.0 237 PRECURSOR_MZ: 0.0
242 PARENT_MASS: 161.96392 238 PARENT_MASS: 161.96392
243 NUM PEAKS: 37 239 NUM PEAKS: 37
244 51.0 3.07 240 51.0 3.07
245 53.0 12.34 241 53.0 12.34
278 164.0 55.32 274 164.0 55.32
279 165.0 5.54 275 165.0 5.54
280 166.0 9.19 276 166.0 9.19
281 277
282 SYNONYM: 2,4,5-TRICHLOROPHENOL 278 SYNONYM: 2,4,5-TRICHLOROPHENOL
283 DB#: JP000009
284 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N 279 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
285 MW: 195.924947756
286 FORMULA: C6H3Cl3O 280 FORMULA: C6H3Cl3O
287 ACCESSION: JP000009
288 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 281 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
289 LICENSE: CC BY-NC-SA 282 LICENSE: CC BY-NC-SA
290 INSTRUMENT: VARIAN MAT-44 283 INSTRUMENT: VARIAN MAT-44
291 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 284 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
292 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H 285 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
298 IONIZATION_MODE: positive 291 IONIZATION_MODE: positive
299 LAST_AUTO-CURATION: 1495210336033 292 LAST_AUTO-CURATION: 1495210336033
300 MOLECULAR_FORMULA: C6H3Cl3O 293 MOLECULAR_FORMULA: C6H3Cl3O
301 TOTAL_EXACT_MASS: 195.924947756 294 TOTAL_EXACT_MASS: 195.924947756
302 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL 295 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
296 SPECTRUM_ID: JP000009
297 NOMINAL_MASS: 195.924947756
303 PRECURSOR_MZ: 0.0 298 PRECURSOR_MZ: 0.0
304 PARENT_MASS: 195.92495 299 PARENT_MASS: 195.92495
305 NUM PEAKS: 65 300 NUM PEAKS: 65
306 51.0 2.58 301 51.0 2.58
307 53.0 14.73 302 53.0 14.73