Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/split/chunk-size/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: 2,4-DINITROPHENOL
100 SYNONYM: 2,4-DINITROPHENOL 102 SYNONYM: 2,4-DINITROPHENOL
103 DB#: JP000002
101 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N 104 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
105 MW: 184.01202122799998
102 FORMULA: C6H4N2O5 106 FORMULA: C6H4N2O5
107 PRECURSORMZ: 0
108 ACCESSION: JP000002
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: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 112 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
107 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 113 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
108 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O 114 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
115 EXACT_MASS: 184.01202
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: 1495210335764 121 LAST_AUTO-CURATION: 1495210335764
115 MOLECULAR_FORMULA: C6H4N2O5 122 MOLECULAR_FORMULA: C6H4N2O5
116 TOTAL_EXACT_MASS: 184.01202122799998 123 TOTAL_EXACT_MASS: 184.01202122799998
117 COMPOUND_NAME: 2,4-DINITROPHENOL
118 SPECTRUM_ID: JP000002
119 NOMINAL_MASS: 184.01202122799998
120 PRECURSOR_MZ: 0.0
121 PARENT_MASS: 184.01202
122 NUM PEAKS: 64 124 NUM PEAKS: 64
123 51.0 27.22 125 51.0 27.22
124 52.0 19.9 126 52.0 19.9
125 53.0 61.8 127 53.0 61.8
126 54.0 6.76 128 54.0 6.76
183 183.0 3.26 185 183.0 3.26
184 184.0 99.99 186 184.0 99.99
185 185.0 8.17 187 185.0 8.17
186 186.0 1.34 188 186.0 1.34
187 189
190 NAME: 3,4-DICHLOROPHENOL
188 SYNONYM: 3,4-DICHLOROPHENOL 191 SYNONYM: 3,4-DICHLOROPHENOL
192 DB#: JP000003
189 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 193 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
194 MW: 161.963920108
190 FORMULA: C6H4Cl2O 195 FORMULA: C6H4Cl2O
196 PRECURSORMZ: 0
197 ACCESSION: JP000003
191 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 198 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
192 LICENSE: CC BY-NC-SA 199 LICENSE: CC BY-NC-SA
193 INSTRUMENT: VARIAN MAT-44 200 INSTRUMENT: VARIAN MAT-44
194 SMILES: Oc(c1)cc(Cl)c(Cl)c1 201 SMILES: Oc(c1)cc(Cl)c(Cl)c1
195 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H 202 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
196 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] 203 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
204 EXACT_MASS: 161.96392
197 INSTRUMENT_TYPE: EI-B 205 INSTRUMENT_TYPE: EI-B
198 MS_LEVEL: MS1 206 MS_LEVEL: MS1
199 IONIZATION_ENERGY: 70 eV 207 IONIZATION_ENERGY: 70 eV
200 ION_TYPE: [M]+* 208 ION_TYPE: [M]+*
201 IONIZATION_MODE: positive 209 IONIZATION_MODE: positive
202 LAST_AUTO-CURATION: 1495210335820 210 LAST_AUTO-CURATION: 1495210335820
203 MOLECULAR_FORMULA: C6H4Cl2O 211 MOLECULAR_FORMULA: C6H4Cl2O
204 TOTAL_EXACT_MASS: 161.963920108 212 TOTAL_EXACT_MASS: 161.963920108
205 COMPOUND_NAME: 3,4-DICHLOROPHENOL
206 SPECTRUM_ID: JP000003
207 NOMINAL_MASS: 161.963920108
208 PRECURSOR_MZ: 0.0
209 PARENT_MASS: 161.96392
210 NUM PEAKS: 36 213 NUM PEAKS: 36
211 51.0 2.25 214 51.0 2.25
212 53.0 6.4 215 53.0 6.4
213 60.0 4.13 216 60.0 4.13
214 61.0 9.78 217 61.0 9.78
243 163.0 8.7 246 163.0 8.7
244 164.0 62.28 247 164.0 62.28
245 165.0 4.54 248 165.0 4.54
246 166.0 9.78 249 166.0 9.78
247 250
251 NAME: 2,5-DICHLOROPHENOL
248 SYNONYM: 2,5-DICHLOROPHENOL 252 SYNONYM: 2,5-DICHLOROPHENOL
253 DB#: JP000004
249 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N 254 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
255 MW: 161.963920108
250 FORMULA: C6H4Cl2O 256 FORMULA: C6H4Cl2O
257 PRECURSORMZ: 0
258 ACCESSION: JP000004
251 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 259 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
252 LICENSE: CC BY-NC-SA 260 LICENSE: CC BY-NC-SA
253 INSTRUMENT: VARIAN MAT-44 261 INSTRUMENT: VARIAN MAT-44
254 SMILES: Oc(c1)c(Cl)ccc(Cl)1 262 SMILES: Oc(c1)c(Cl)ccc(Cl)1
255 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H 263 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
256 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl 264 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
265 EXACT_MASS: 161.96392
257 INSTRUMENT_TYPE: EI-B 266 INSTRUMENT_TYPE: EI-B
258 MS_LEVEL: MS1 267 MS_LEVEL: MS1
259 IONIZATION_ENERGY: 70 eV 268 IONIZATION_ENERGY: 70 eV
260 ION_TYPE: [M]+* 269 ION_TYPE: [M]+*
261 IONIZATION_MODE: positive 270 IONIZATION_MODE: positive
262 LAST_AUTO-CURATION: 1495210335825 271 LAST_AUTO-CURATION: 1495210335825
263 MOLECULAR_FORMULA: C6H4Cl2O 272 MOLECULAR_FORMULA: C6H4Cl2O
264 TOTAL_EXACT_MASS: 161.963920108 273 TOTAL_EXACT_MASS: 161.963920108
265 COMPOUND_NAME: 2,5-DICHLOROPHENOL
266 SPECTRUM_ID: JP000004
267 NOMINAL_MASS: 161.963920108
268 PRECURSOR_MZ: 0.0
269 PARENT_MASS: 161.96392
270 NUM PEAKS: 44 274 NUM PEAKS: 44
271 51.0 5.05 275 51.0 5.05
272 52.0 2.29 276 52.0 2.29
273 53.0 22.87 277 53.0 22.87
274 59.0 3.69 278 59.0 3.69