Mercurial > repos > recetox > matchms_split

comparison test-data/split/num-chunks/chunk_1.msp @ 4:0cf68b536cd1 draft

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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 14:25:30 +0000
parents 169c72b2ce79
children 114617e6ad33
comparison
equal deleted inserted replaced
3:9dfcee100f48 4:0cf68b536cd1
1 SYNONYM: 2,4-DINITROPHENOL 1 SYNONYM: 2,4-DINITROPHENOL
2 DB#: JP000002
3 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N 2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
4 MW: 184.01202122799998
5 FORMULA: C6H4N2O5 3 FORMULA: C6H4N2O5
6 ACCESSION: JP000002
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(c1)cc([N+1]([O-1])=O)c(O)c1 7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
11 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335764 15 LAST_AUTO-CURATION: 1495210335764
19 MOLECULAR_FORMULA: C6H4N2O5 16 MOLECULAR_FORMULA: C6H4N2O5
20 TOTAL_EXACT_MASS: 184.01202122799998 17 TOTAL_EXACT_MASS: 184.01202122799998
21 COMPOUND_NAME: 2,4-DINITROPHENOL 18 COMPOUND_NAME: 2,4-DINITROPHENOL
19 SPECTRUM_ID: JP000002
20 NOMINAL_MASS: 184.01202122799998
22 PRECURSOR_MZ: 0.0 21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 184.01202 22 PARENT_MASS: 184.01202
24 NUM PEAKS: 64 23 NUM PEAKS: 64
25 51.0 27.22 24 51.0 27.22
26 52.0 19.9 25 52.0 19.9
86 184.0 99.99 85 184.0 99.99
87 185.0 8.17 86 185.0 8.17
88 186.0 1.34 87 186.0 1.34
89 88
90 SYNONYM: 2,5-DICHLOROPHENOL 89 SYNONYM: 2,5-DICHLOROPHENOL
91 DB#: JP000004
92 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N 90 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
93 MW: 161.963920108
94 FORMULA: C6H4Cl2O 91 FORMULA: C6H4Cl2O
95 ACCESSION: JP000004
96 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 92 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
97 LICENSE: CC BY-NC-SA 93 LICENSE: CC BY-NC-SA
98 INSTRUMENT: VARIAN MAT-44 94 INSTRUMENT: VARIAN MAT-44
99 SMILES: Oc(c1)c(Cl)ccc(Cl)1 95 SMILES: Oc(c1)c(Cl)ccc(Cl)1
100 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H 96 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
106 IONIZATION_MODE: positive 102 IONIZATION_MODE: positive
107 LAST_AUTO-CURATION: 1495210335825 103 LAST_AUTO-CURATION: 1495210335825
108 MOLECULAR_FORMULA: C6H4Cl2O 104 MOLECULAR_FORMULA: C6H4Cl2O
109 TOTAL_EXACT_MASS: 161.963920108 105 TOTAL_EXACT_MASS: 161.963920108
110 COMPOUND_NAME: 2,5-DICHLOROPHENOL 106 COMPOUND_NAME: 2,5-DICHLOROPHENOL
107 SPECTRUM_ID: JP000004
108 NOMINAL_MASS: 161.963920108
111 PRECURSOR_MZ: 0.0 109 PRECURSOR_MZ: 0.0
112 PARENT_MASS: 161.96392 110 PARENT_MASS: 161.96392
113 NUM PEAKS: 44 111 NUM PEAKS: 44
114 51.0 5.05 112 51.0 5.05
115 52.0 2.29 113 52.0 2.29
155 164.0 52.89 153 164.0 52.89
156 165.0 4.62 154 165.0 4.62
157 166.0 8.78 155 166.0 8.78
158 156
159 SYNONYM: 2,3-DICHLOROPHENOL 157 SYNONYM: 2,3-DICHLOROPHENOL
160 DB#: JP000006
161 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N 158 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
162 MW: 161.963920108
163 FORMULA: C6H4Cl2O 159 FORMULA: C6H4Cl2O
164 ACCESSION: JP000006
165 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 160 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
166 LICENSE: CC BY-NC-SA 161 LICENSE: CC BY-NC-SA
167 INSTRUMENT: VARIAN MAT-44 162 INSTRUMENT: VARIAN MAT-44
168 SMILES: Oc(c1)c(Cl)c(Cl)cc1 163 SMILES: Oc(c1)c(Cl)c(Cl)cc1
169 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H 164 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
175 IONIZATION_MODE: positive 170 IONIZATION_MODE: positive
176 LAST_AUTO-CURATION: 1495210335870 171 LAST_AUTO-CURATION: 1495210335870
177 MOLECULAR_FORMULA: C6H4Cl2O 172 MOLECULAR_FORMULA: C6H4Cl2O
178 TOTAL_EXACT_MASS: 161.963920108 173 TOTAL_EXACT_MASS: 161.963920108
179 COMPOUND_NAME: 2,3-DICHLOROPHENOL 174 COMPOUND_NAME: 2,3-DICHLOROPHENOL
175 SPECTRUM_ID: JP000006
176 NOMINAL_MASS: 161.963920108
180 PRECURSOR_MZ: 0.0 177 PRECURSOR_MZ: 0.0
181 PARENT_MASS: 161.96392 178 PARENT_MASS: 161.96392
182 NUM PEAKS: 42 179 NUM PEAKS: 42
183 51.0 4.43 180 51.0 4.43
184 53.0 10.39 181 53.0 10.39
222 164.0 51.64 219 164.0 51.64
223 165.0 2.9 220 165.0 2.9
224 166.0 7.58 221 166.0 7.58
225 222
226 SYNONYM: 3,5-DICHLOROPHENOL 223 SYNONYM: 3,5-DICHLOROPHENOL
227 DB#: JP000008
228 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N 224 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
229 MW: 161.963920108
230 FORMULA: C6H4Cl2O 225 FORMULA: C6H4Cl2O
231 ACCESSION: JP000008
232 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
233 LICENSE: CC BY-NC-SA 227 LICENSE: CC BY-NC-SA
234 INSTRUMENT: VARIAN MAT-44 228 INSTRUMENT: VARIAN MAT-44
235 SMILES: Oc(c1)cc(Cl)cc(Cl)1 229 SMILES: Oc(c1)cc(Cl)cc(Cl)1
236 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H 230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
242 IONIZATION_MODE: positive 236 IONIZATION_MODE: positive
243 LAST_AUTO-CURATION: 1495210336053 237 LAST_AUTO-CURATION: 1495210336053
244 MOLECULAR_FORMULA: C6H4Cl2O 238 MOLECULAR_FORMULA: C6H4Cl2O
245 TOTAL_EXACT_MASS: 161.963920108 239 TOTAL_EXACT_MASS: 161.963920108
246 COMPOUND_NAME: 3,5-DICHLOROPHENOL 240 COMPOUND_NAME: 3,5-DICHLOROPHENOL
241 SPECTRUM_ID: JP000008
242 NOMINAL_MASS: 161.963920108
247 PRECURSOR_MZ: 0.0 243 PRECURSOR_MZ: 0.0
248 PARENT_MASS: 161.96392 244 PARENT_MASS: 161.96392
249 NUM PEAKS: 32 245 NUM PEAKS: 32
250 51.0 1.24 246 51.0 1.24
251 53.0 4.19 247 53.0 4.19
279 164.0 60.06 275 164.0 60.06
280 165.0 4.43 276 165.0 4.43
281 166.0 9.68 277 166.0 9.68
282 278
283 SYNONYM: 2,4,6-TRICHLOROPHENOL 279 SYNONYM: 2,4,6-TRICHLOROPHENOL
284 DB#: JP000010
285 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N 280 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
286 MW: 195.924947756
287 FORMULA: C6H3Cl3O 281 FORMULA: C6H3Cl3O
288 ACCESSION: JP000010
289 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 282 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
290 LICENSE: CC BY-NC-SA 283 LICENSE: CC BY-NC-SA
291 INSTRUMENT: VARIAN MAT-44 284 INSTRUMENT: VARIAN MAT-44
292 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 285 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
293 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H 286 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
299 IONIZATION_MODE: positive 292 IONIZATION_MODE: positive
300 LAST_AUTO-CURATION: 1495210336053 293 LAST_AUTO-CURATION: 1495210336053
301 MOLECULAR_FORMULA: C6H3Cl3O 294 MOLECULAR_FORMULA: C6H3Cl3O
302 TOTAL_EXACT_MASS: 195.924947756 295 TOTAL_EXACT_MASS: 195.924947756
303 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL 296 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
297 SPECTRUM_ID: JP000010
298 NOMINAL_MASS: 195.924947756
304 PRECURSOR_MZ: 0.0 299 PRECURSOR_MZ: 0.0
305 PARENT_MASS: 195.92495 300 PARENT_MASS: 195.92495
306 NUM PEAKS: 66 301 NUM PEAKS: 66
307 53.0 14.63 302 53.0 14.63
308 55.0 2.49 303 55.0 2.49