Mercurial > repos > recetox > matchms_split
comparison test-data/split/num-chunks/chunk_1.msp @ 14:114617e6ad33 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 10:35:49 +0000 |
parents | 0cf68b536cd1 |
children |
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13:fc1bc38ede0b | 14:114617e6ad33 |
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1 NAME: 2,4-DINITROPHENOL | |
1 SYNONYM: 2,4-DINITROPHENOL | 2 SYNONYM: 2,4-DINITROPHENOL |
3 DB#: JP000002 | |
2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N | 4 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N |
5 MW: 184.01202122799998 | |
3 FORMULA: C6H4N2O5 | 6 FORMULA: C6H4N2O5 |
7 PRECURSORMZ: 0 | |
8 ACCESSION: JP000002 | |
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(c1)cc([N+1]([O-1])=O)c(O)c1 | 12 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 |
8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | 13 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H |
9 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O | 14 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O |
15 EXACT_MASS: 184.01202 | |
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: 1495210335764 | 21 LAST_AUTO-CURATION: 1495210335764 |
16 MOLECULAR_FORMULA: C6H4N2O5 | 22 MOLECULAR_FORMULA: C6H4N2O5 |
17 TOTAL_EXACT_MASS: 184.01202122799998 | 23 TOTAL_EXACT_MASS: 184.01202122799998 |
18 COMPOUND_NAME: 2,4-DINITROPHENOL | |
19 SPECTRUM_ID: JP000002 | |
20 NOMINAL_MASS: 184.01202122799998 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 184.01202 | |
23 NUM PEAKS: 64 | 24 NUM PEAKS: 64 |
24 51.0 27.22 | 25 51.0 27.22 |
25 52.0 19.9 | 26 52.0 19.9 |
26 53.0 61.8 | 27 53.0 61.8 |
27 54.0 6.76 | 28 54.0 6.76 |
84 183.0 3.26 | 85 183.0 3.26 |
85 184.0 99.99 | 86 184.0 99.99 |
86 185.0 8.17 | 87 185.0 8.17 |
87 186.0 1.34 | 88 186.0 1.34 |
88 | 89 |
90 NAME: 2,5-DICHLOROPHENOL | |
89 SYNONYM: 2,5-DICHLOROPHENOL | 91 SYNONYM: 2,5-DICHLOROPHENOL |
92 DB#: JP000004 | |
90 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N | 93 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N |
94 MW: 161.963920108 | |
91 FORMULA: C6H4Cl2O | 95 FORMULA: C6H4Cl2O |
96 PRECURSORMZ: 0 | |
97 ACCESSION: JP000004 | |
92 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 98 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
93 LICENSE: CC BY-NC-SA | 99 LICENSE: CC BY-NC-SA |
94 INSTRUMENT: VARIAN MAT-44 | 100 INSTRUMENT: VARIAN MAT-44 |
95 SMILES: Oc(c1)c(Cl)ccc(Cl)1 | 101 SMILES: Oc(c1)c(Cl)ccc(Cl)1 |
96 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | 102 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H |
97 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl | 103 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl |
104 EXACT_MASS: 161.96392 | |
98 INSTRUMENT_TYPE: EI-B | 105 INSTRUMENT_TYPE: EI-B |
99 MS_LEVEL: MS1 | 106 MS_LEVEL: MS1 |
100 IONIZATION_ENERGY: 70 eV | 107 IONIZATION_ENERGY: 70 eV |
101 ION_TYPE: [M]+* | 108 ION_TYPE: [M]+* |
102 IONIZATION_MODE: positive | 109 IONIZATION_MODE: positive |
103 LAST_AUTO-CURATION: 1495210335825 | 110 LAST_AUTO-CURATION: 1495210335825 |
104 MOLECULAR_FORMULA: C6H4Cl2O | 111 MOLECULAR_FORMULA: C6H4Cl2O |
105 TOTAL_EXACT_MASS: 161.963920108 | 112 TOTAL_EXACT_MASS: 161.963920108 |
106 COMPOUND_NAME: 2,5-DICHLOROPHENOL | |
107 SPECTRUM_ID: JP000004 | |
108 NOMINAL_MASS: 161.963920108 | |
109 PRECURSOR_MZ: 0.0 | |
110 PARENT_MASS: 161.96392 | |
111 NUM PEAKS: 44 | 113 NUM PEAKS: 44 |
112 51.0 5.05 | 114 51.0 5.05 |
113 52.0 2.29 | 115 52.0 2.29 |
114 53.0 22.87 | 116 53.0 22.87 |
115 59.0 3.69 | 117 59.0 3.69 |
152 163.0 12.37 | 154 163.0 12.37 |
153 164.0 52.89 | 155 164.0 52.89 |
154 165.0 4.62 | 156 165.0 4.62 |
155 166.0 8.78 | 157 166.0 8.78 |
156 | 158 |
159 NAME: 2,3-DICHLOROPHENOL | |
157 SYNONYM: 2,3-DICHLOROPHENOL | 160 SYNONYM: 2,3-DICHLOROPHENOL |
161 DB#: JP000006 | |
158 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N | 162 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N |
163 MW: 161.963920108 | |
159 FORMULA: C6H4Cl2O | 164 FORMULA: C6H4Cl2O |
165 PRECURSORMZ: 0 | |
166 ACCESSION: JP000006 | |
160 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 167 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
161 LICENSE: CC BY-NC-SA | 168 LICENSE: CC BY-NC-SA |
162 INSTRUMENT: VARIAN MAT-44 | 169 INSTRUMENT: VARIAN MAT-44 |
163 SMILES: Oc(c1)c(Cl)c(Cl)cc1 | 170 SMILES: Oc(c1)c(Cl)c(Cl)cc1 |
164 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | 171 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H |
165 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl | 172 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl |
173 EXACT_MASS: 161.96392 | |
166 INSTRUMENT_TYPE: EI-B | 174 INSTRUMENT_TYPE: EI-B |
167 MS_LEVEL: MS1 | 175 MS_LEVEL: MS1 |
168 IONIZATION_ENERGY: 70 eV | 176 IONIZATION_ENERGY: 70 eV |
169 ION_TYPE: [M]+* | 177 ION_TYPE: [M]+* |
170 IONIZATION_MODE: positive | 178 IONIZATION_MODE: positive |
171 LAST_AUTO-CURATION: 1495210335870 | 179 LAST_AUTO-CURATION: 1495210335870 |
172 MOLECULAR_FORMULA: C6H4Cl2O | 180 MOLECULAR_FORMULA: C6H4Cl2O |
173 TOTAL_EXACT_MASS: 161.963920108 | 181 TOTAL_EXACT_MASS: 161.963920108 |
174 COMPOUND_NAME: 2,3-DICHLOROPHENOL | |
175 SPECTRUM_ID: JP000006 | |
176 NOMINAL_MASS: 161.963920108 | |
177 PRECURSOR_MZ: 0.0 | |
178 PARENT_MASS: 161.96392 | |
179 NUM PEAKS: 42 | 182 NUM PEAKS: 42 |
180 51.0 4.43 | 183 51.0 4.43 |
181 53.0 10.39 | 184 53.0 10.39 |
182 60.0 9.21 | 185 60.0 9.21 |
183 61.0 24.93 | 186 61.0 24.93 |
218 163.0 6.51 | 221 163.0 6.51 |
219 164.0 51.64 | 222 164.0 51.64 |
220 165.0 2.9 | 223 165.0 2.9 |
221 166.0 7.58 | 224 166.0 7.58 |
222 | 225 |
226 NAME: 3,5-DICHLOROPHENOL | |
223 SYNONYM: 3,5-DICHLOROPHENOL | 227 SYNONYM: 3,5-DICHLOROPHENOL |
228 DB#: JP000008 | |
224 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | 229 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N |
230 MW: 161.963920108 | |
225 FORMULA: C6H4Cl2O | 231 FORMULA: C6H4Cl2O |
232 PRECURSORMZ: 0 | |
233 ACCESSION: JP000008 | |
226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 234 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
227 LICENSE: CC BY-NC-SA | 235 LICENSE: CC BY-NC-SA |
228 INSTRUMENT: VARIAN MAT-44 | 236 INSTRUMENT: VARIAN MAT-44 |
229 SMILES: Oc(c1)cc(Cl)cc(Cl)1 | 237 SMILES: Oc(c1)cc(Cl)cc(Cl)1 |
230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | 238 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
231 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] | 239 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] |
240 EXACT_MASS: 161.96392 | |
232 INSTRUMENT_TYPE: EI-B | 241 INSTRUMENT_TYPE: EI-B |
233 MS_LEVEL: MS1 | 242 MS_LEVEL: MS1 |
234 IONIZATION_ENERGY: 70 eV | 243 IONIZATION_ENERGY: 70 eV |
235 ION_TYPE: [M]+* | 244 ION_TYPE: [M]+* |
236 IONIZATION_MODE: positive | 245 IONIZATION_MODE: positive |
237 LAST_AUTO-CURATION: 1495210336053 | 246 LAST_AUTO-CURATION: 1495210336053 |
238 MOLECULAR_FORMULA: C6H4Cl2O | 247 MOLECULAR_FORMULA: C6H4Cl2O |
239 TOTAL_EXACT_MASS: 161.963920108 | 248 TOTAL_EXACT_MASS: 161.963920108 |
240 COMPOUND_NAME: 3,5-DICHLOROPHENOL | |
241 SPECTRUM_ID: JP000008 | |
242 NOMINAL_MASS: 161.963920108 | |
243 PRECURSOR_MZ: 0.0 | |
244 PARENT_MASS: 161.96392 | |
245 NUM PEAKS: 32 | 249 NUM PEAKS: 32 |
246 51.0 1.24 | 250 51.0 1.24 |
247 53.0 4.19 | 251 53.0 4.19 |
248 60.0 3.61 | 252 60.0 3.61 |
249 61.0 8.59 | 253 61.0 8.59 |
274 163.0 8.57 | 278 163.0 8.57 |
275 164.0 60.06 | 279 164.0 60.06 |
276 165.0 4.43 | 280 165.0 4.43 |
277 166.0 9.68 | 281 166.0 9.68 |
278 | 282 |
283 NAME: 2,4,6-TRICHLOROPHENOL | |
279 SYNONYM: 2,4,6-TRICHLOROPHENOL | 284 SYNONYM: 2,4,6-TRICHLOROPHENOL |
285 DB#: JP000010 | |
280 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N | 286 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N |
287 MW: 195.924947756 | |
281 FORMULA: C6H3Cl3O | 288 FORMULA: C6H3Cl3O |
289 PRECURSORMZ: 0 | |
290 ACCESSION: JP000010 | |
282 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 291 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
283 LICENSE: CC BY-NC-SA | 292 LICENSE: CC BY-NC-SA |
284 INSTRUMENT: VARIAN MAT-44 | 293 INSTRUMENT: VARIAN MAT-44 |
285 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 | 294 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 |
286 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | 295 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
287 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl | 296 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl |
297 EXACT_MASS: 195.92495 | |
288 INSTRUMENT_TYPE: EI-B | 298 INSTRUMENT_TYPE: EI-B |
289 MS_LEVEL: MS1 | 299 MS_LEVEL: MS1 |
290 IONIZATION_ENERGY: 70 eV | 300 IONIZATION_ENERGY: 70 eV |
291 ION_TYPE: [M]+* | 301 ION_TYPE: [M]+* |
292 IONIZATION_MODE: positive | 302 IONIZATION_MODE: positive |
293 LAST_AUTO-CURATION: 1495210336053 | 303 LAST_AUTO-CURATION: 1495210336053 |
294 MOLECULAR_FORMULA: C6H3Cl3O | 304 MOLECULAR_FORMULA: C6H3Cl3O |
295 TOTAL_EXACT_MASS: 195.924947756 | 305 TOTAL_EXACT_MASS: 195.924947756 |
296 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL | |
297 SPECTRUM_ID: JP000010 | |
298 NOMINAL_MASS: 195.924947756 | |
299 PRECURSOR_MZ: 0.0 | |
300 PARENT_MASS: 195.92495 | |
301 NUM PEAKS: 66 | 306 NUM PEAKS: 66 |
302 53.0 14.63 | 307 53.0 14.63 |
303 55.0 2.49 | 308 55.0 2.49 |
304 57.0 2.2 | 309 57.0 2.2 |
305 60.0 12.21 | 310 60.0 12.21 |