Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/split/num-chunks/chunk_0.msp @ 10:dbe94781524a 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 10:38:13 +0000
parents 9ff95a1a2705
children
comparison
equal deleted inserted replaced
9:44e7027714d7 10:dbe94781524a
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