Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/num-chunks/chunk_1.msp @ 23:34439ffa6a60 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:39:25 +0000
parents 1b09315a3f87
children
comparison
equal deleted inserted replaced
22:f76a397afbe1 23:34439ffa6a60
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