Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/split/num-chunks/chunk_0.msp @ 10:5be32c7ce669 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:48 +0000 |
parents | 84af792d3a78 |
children |
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9:1d3ee4f9f63d | 10:5be32c7ce669 |
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1 NAME: 1-NITROPYRENE | |
1 SYNONYM: 1-NITROPYRENE | 2 SYNONYM: 1-NITROPYRENE |
3 DB#: JP000001 | |
2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N | 4 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N |
5 MW: 247.063328528 | |
3 FORMULA: C16H9NO2 | 6 FORMULA: C16H9NO2 |
7 PRECURSORMZ: 0 | |
8 ACCESSION: JP000001 | |
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
5 LICENSE: CC BY-NC-SA | 10 LICENSE: CC BY-NC-SA |
6 INSTRUMENT: VARIAN MAT-44 | 11 INSTRUMENT: VARIAN MAT-44 |
7 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 | 12 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 |
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 | 13 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 |
9 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O | 14 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O |
15 EXACT_MASS: 247.06333 | |
10 INSTRUMENT_TYPE: EI-B | 16 INSTRUMENT_TYPE: EI-B |
11 MS_LEVEL: MS1 | 17 MS_LEVEL: MS1 |
12 IONIZATION_ENERGY: 70 eV | 18 IONIZATION_ENERGY: 70 eV |
13 ION_TYPE: [M]+* | 19 ION_TYPE: [M]+* |
14 IONIZATION_MODE: positive | 20 IONIZATION_MODE: positive |
15 LAST_AUTO-CURATION: 1495210335755 | 21 LAST_AUTO-CURATION: 1495210335755 |
16 MOLECULAR_FORMULA: C16H9NO2 | 22 MOLECULAR_FORMULA: C16H9NO2 |
17 TOTAL_EXACT_MASS: 247.063328528 | 23 TOTAL_EXACT_MASS: 247.063328528 |
18 COMPOUND_NAME: 1-NITROPYRENE | |
19 SPECTRUM_ID: JP000001 | |
20 NOMINAL_MASS: 247.063328528 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 247.06333 | |
23 NUM PEAKS: 75 | 24 NUM PEAKS: 75 |
24 51.0 2.66 | 25 51.0 2.66 |
25 55.0 8.0 | 26 55.0 8.0 |
26 57.0 7.33 | 27 57.0 7.33 |
27 58.0 1.33 | 28 58.0 1.33 |
95 217.0 25.33 | 96 217.0 25.33 |
96 218.0 5.33 | 97 218.0 5.33 |
97 247.0 52.66 | 98 247.0 52.66 |
98 248.0 10.16 | 99 248.0 10.16 |
99 | 100 |
101 NAME: 3,4-DICHLOROPHENOL | |
100 SYNONYM: 3,4-DICHLOROPHENOL | 102 SYNONYM: 3,4-DICHLOROPHENOL |
103 DB#: JP000003 | |
101 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N | 104 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N |
105 MW: 161.963920108 | |
102 FORMULA: C6H4Cl2O | 106 FORMULA: C6H4Cl2O |
107 PRECURSORMZ: 0 | |
108 ACCESSION: JP000003 | |
103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 109 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
104 LICENSE: CC BY-NC-SA | 110 LICENSE: CC BY-NC-SA |
105 INSTRUMENT: VARIAN MAT-44 | 111 INSTRUMENT: VARIAN MAT-44 |
106 SMILES: Oc(c1)cc(Cl)c(Cl)c1 | 112 SMILES: Oc(c1)cc(Cl)c(Cl)c1 |
107 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | 113 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H |
108 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] | 114 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] |
115 EXACT_MASS: 161.96392 | |
109 INSTRUMENT_TYPE: EI-B | 116 INSTRUMENT_TYPE: EI-B |
110 MS_LEVEL: MS1 | 117 MS_LEVEL: MS1 |
111 IONIZATION_ENERGY: 70 eV | 118 IONIZATION_ENERGY: 70 eV |
112 ION_TYPE: [M]+* | 119 ION_TYPE: [M]+* |
113 IONIZATION_MODE: positive | 120 IONIZATION_MODE: positive |
114 LAST_AUTO-CURATION: 1495210335820 | 121 LAST_AUTO-CURATION: 1495210335820 |
115 MOLECULAR_FORMULA: C6H4Cl2O | 122 MOLECULAR_FORMULA: C6H4Cl2O |
116 TOTAL_EXACT_MASS: 161.963920108 | 123 TOTAL_EXACT_MASS: 161.963920108 |
117 COMPOUND_NAME: 3,4-DICHLOROPHENOL | |
118 SPECTRUM_ID: JP000003 | |
119 NOMINAL_MASS: 161.963920108 | |
120 PRECURSOR_MZ: 0.0 | |
121 PARENT_MASS: 161.96392 | |
122 NUM PEAKS: 36 | 124 NUM PEAKS: 36 |
123 51.0 2.25 | 125 51.0 2.25 |
124 53.0 6.4 | 126 53.0 6.4 |
125 60.0 4.13 | 127 60.0 4.13 |
126 61.0 9.78 | 128 61.0 9.78 |
155 163.0 8.7 | 157 163.0 8.7 |
156 164.0 62.28 | 158 164.0 62.28 |
157 165.0 4.54 | 159 165.0 4.54 |
158 166.0 9.78 | 160 166.0 9.78 |
159 | 161 |
162 NAME: 2,6-DICHLOROPHENOL | |
160 SYNONYM: 2,6-DICHLOROPHENOL | 163 SYNONYM: 2,6-DICHLOROPHENOL |
164 DB#: JP000005 | |
161 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N | 165 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N |
166 MW: 161.963920108 | |
162 FORMULA: C6H4Cl2O | 167 FORMULA: C6H4Cl2O |
168 PRECURSORMZ: 0 | |
169 ACCESSION: JP000005 | |
163 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 170 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
164 LICENSE: CC BY-NC-SA | 171 LICENSE: CC BY-NC-SA |
165 INSTRUMENT: VARIAN MAT-44 | 172 INSTRUMENT: VARIAN MAT-44 |
166 SMILES: Clc(c1)c(O)c(Cl)cc1 | 173 SMILES: Clc(c1)c(O)c(Cl)cc1 |
167 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | 174 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H |
168 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl | 175 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl |
176 EXACT_MASS: 161.96392 | |
169 INSTRUMENT_TYPE: EI-B | 177 INSTRUMENT_TYPE: EI-B |
170 MS_LEVEL: MS1 | 178 MS_LEVEL: MS1 |
171 IONIZATION_ENERGY: 70 eV | 179 IONIZATION_ENERGY: 70 eV |
172 ION_TYPE: [M]+* | 180 ION_TYPE: [M]+* |
173 IONIZATION_MODE: positive | 181 IONIZATION_MODE: positive |
174 LAST_AUTO-CURATION: 1495210335848 | 182 LAST_AUTO-CURATION: 1495210335848 |
175 MOLECULAR_FORMULA: C6H4Cl2O | 183 MOLECULAR_FORMULA: C6H4Cl2O |
176 TOTAL_EXACT_MASS: 161.963920108 | 184 TOTAL_EXACT_MASS: 161.963920108 |
177 COMPOUND_NAME: 2,6-DICHLOROPHENOL | |
178 SPECTRUM_ID: JP000005 | |
179 NOMINAL_MASS: 161.963920108 | |
180 PRECURSOR_MZ: 0.0 | |
181 PARENT_MASS: 161.96392 | |
182 NUM PEAKS: 33 | 185 NUM PEAKS: 33 |
183 53.0 7.25 | 186 53.0 7.25 |
184 60.0 3.0 | 187 60.0 3.0 |
185 61.0 8.88 | 188 61.0 8.88 |
186 62.0 17.84 | 189 62.0 17.84 |
212 163.0 8.23 | 215 163.0 8.23 |
213 164.0 63.43 | 216 164.0 63.43 |
214 165.0 4.35 | 217 165.0 4.35 |
215 166.0 9.91 | 218 166.0 9.91 |
216 | 219 |
220 NAME: 2,4-DICHLOROPHENOL | |
217 SYNONYM: 2,4-DICHLOROPHENOL | 221 SYNONYM: 2,4-DICHLOROPHENOL |
222 DB#: JP000007 | |
218 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N | 223 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N |
224 MW: 161.963920108 | |
219 FORMULA: C6H4Cl2O | 225 FORMULA: C6H4Cl2O |
226 PRECURSORMZ: 0 | |
227 ACCESSION: JP000007 | |
220 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 228 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
221 LICENSE: CC BY-NC-SA | 229 LICENSE: CC BY-NC-SA |
222 INSTRUMENT: VARIAN MAT-44 | 230 INSTRUMENT: VARIAN MAT-44 |
223 SMILES: Oc(c1)c(Cl)cc(Cl)c1 | 231 SMILES: Oc(c1)c(Cl)cc(Cl)c1 |
224 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | 232 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H |
225 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl | 233 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl |
234 EXACT_MASS: 161.96392 | |
226 INSTRUMENT_TYPE: EI-B | 235 INSTRUMENT_TYPE: EI-B |
227 MS_LEVEL: MS1 | 236 MS_LEVEL: MS1 |
228 IONIZATION_ENERGY: 70 eV | 237 IONIZATION_ENERGY: 70 eV |
229 ION_TYPE: [M]+* | 238 ION_TYPE: [M]+* |
230 IONIZATION_MODE: positive | 239 IONIZATION_MODE: positive |
231 LAST_AUTO-CURATION: 1495210335864 | 240 LAST_AUTO-CURATION: 1495210335864 |
232 MOLECULAR_FORMULA: C6H4Cl2O | 241 MOLECULAR_FORMULA: C6H4Cl2O |
233 TOTAL_EXACT_MASS: 161.963920108 | 242 TOTAL_EXACT_MASS: 161.963920108 |
234 COMPOUND_NAME: 2,4-DICHLOROPHENOL | |
235 SPECTRUM_ID: JP000007 | |
236 NOMINAL_MASS: 161.963920108 | |
237 PRECURSOR_MZ: 0.0 | |
238 PARENT_MASS: 161.96392 | |
239 NUM PEAKS: 37 | 243 NUM PEAKS: 37 |
240 51.0 3.07 | 244 51.0 3.07 |
241 53.0 12.34 | 245 53.0 12.34 |
242 60.0 6.21 | 246 60.0 6.21 |
243 61.0 19.31 | 247 61.0 19.31 |
273 163.0 15.34 | 277 163.0 15.34 |
274 164.0 55.32 | 278 164.0 55.32 |
275 165.0 5.54 | 279 165.0 5.54 |
276 166.0 9.19 | 280 166.0 9.19 |
277 | 281 |
282 NAME: 2,4,5-TRICHLOROPHENOL | |
278 SYNONYM: 2,4,5-TRICHLOROPHENOL | 283 SYNONYM: 2,4,5-TRICHLOROPHENOL |
284 DB#: JP000009 | |
279 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N | 285 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N |
286 MW: 195.924947756 | |
280 FORMULA: C6H3Cl3O | 287 FORMULA: C6H3Cl3O |
288 PRECURSORMZ: 0 | |
289 ACCESSION: JP000009 | |
281 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 290 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
282 LICENSE: CC BY-NC-SA | 291 LICENSE: CC BY-NC-SA |
283 INSTRUMENT: VARIAN MAT-44 | 292 INSTRUMENT: VARIAN MAT-44 |
284 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 | 293 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 |
285 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | 294 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H |
286 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl | 295 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl |
296 EXACT_MASS: 195.92495 | |
287 INSTRUMENT_TYPE: EI-B | 297 INSTRUMENT_TYPE: EI-B |
288 MS_LEVEL: MS1 | 298 MS_LEVEL: MS1 |
289 IONIZATION_ENERGY: 70 eV | 299 IONIZATION_ENERGY: 70 eV |
290 ION_TYPE: [M]+* | 300 ION_TYPE: [M]+* |
291 IONIZATION_MODE: positive | 301 IONIZATION_MODE: positive |
292 LAST_AUTO-CURATION: 1495210336033 | 302 LAST_AUTO-CURATION: 1495210336033 |
293 MOLECULAR_FORMULA: C6H3Cl3O | 303 MOLECULAR_FORMULA: C6H3Cl3O |
294 TOTAL_EXACT_MASS: 195.924947756 | 304 TOTAL_EXACT_MASS: 195.924947756 |
295 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL | |
296 SPECTRUM_ID: JP000009 | |
297 NOMINAL_MASS: 195.924947756 | |
298 PRECURSOR_MZ: 0.0 | |
299 PARENT_MASS: 195.92495 | |
300 NUM PEAKS: 65 | 305 NUM PEAKS: 65 |
301 51.0 2.58 | 306 51.0 2.58 |
302 53.0 14.73 | 307 53.0 14.73 |
303 59.0 2.03 | 308 59.0 2.03 |
304 60.0 12.75 | 309 60.0 12.75 |