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comparison test-data/split/chunk-size/chunk_0.msp @ 10:1b09315a3f87 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 14:25:59 +0000
parents e1ee139b279a
children 34439ffa6a60
comparison
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9:715fe77be601 10:1b09315a3f87
1 SYNONYM: 1-NITROPYRENE 1 SYNONYM: 1-NITROPYRENE
2 DB#: JP000001
3 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N 2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
4 MW: 247.063328528
5 FORMULA: C16H9NO2 3 FORMULA: C16H9NO2
6 ACCESSION: JP000001
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(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 7 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
11 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 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
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335755 15 LAST_AUTO-CURATION: 1495210335755
19 MOLECULAR_FORMULA: C16H9NO2 16 MOLECULAR_FORMULA: C16H9NO2
20 TOTAL_EXACT_MASS: 247.063328528 17 TOTAL_EXACT_MASS: 247.063328528
21 COMPOUND_NAME: 1-NITROPYRENE 18 COMPOUND_NAME: 1-NITROPYRENE
19 SPECTRUM_ID: JP000001
20 NOMINAL_MASS: 247.063328528
22 PRECURSOR_MZ: 0.0 21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 247.06333 22 PARENT_MASS: 247.06333
24 NUM PEAKS: 75 23 NUM PEAKS: 75
25 51.0 2.66 24 51.0 2.66
26 55.0 8.0 25 55.0 8.0
97 218.0 5.33 96 218.0 5.33
98 247.0 52.66 97 247.0 52.66
99 248.0 10.16 98 248.0 10.16
100 99
101 SYNONYM: 2,4-DINITROPHENOL 100 SYNONYM: 2,4-DINITROPHENOL
102 DB#: JP000002
103 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N 101 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
104 MW: 184.01202122799998
105 FORMULA: C6H4N2O5 102 FORMULA: C6H4N2O5
106 ACCESSION: JP000002
107 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
108 LICENSE: CC BY-NC-SA 104 LICENSE: CC BY-NC-SA
109 INSTRUMENT: VARIAN MAT-44 105 INSTRUMENT: VARIAN MAT-44
110 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 106 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
111 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 107 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
117 IONIZATION_MODE: positive 113 IONIZATION_MODE: positive
118 LAST_AUTO-CURATION: 1495210335764 114 LAST_AUTO-CURATION: 1495210335764
119 MOLECULAR_FORMULA: C6H4N2O5 115 MOLECULAR_FORMULA: C6H4N2O5
120 TOTAL_EXACT_MASS: 184.01202122799998 116 TOTAL_EXACT_MASS: 184.01202122799998
121 COMPOUND_NAME: 2,4-DINITROPHENOL 117 COMPOUND_NAME: 2,4-DINITROPHENOL
118 SPECTRUM_ID: JP000002
119 NOMINAL_MASS: 184.01202122799998
122 PRECURSOR_MZ: 0.0 120 PRECURSOR_MZ: 0.0
123 PARENT_MASS: 184.01202 121 PARENT_MASS: 184.01202
124 NUM PEAKS: 64 122 NUM PEAKS: 64
125 51.0 27.22 123 51.0 27.22
126 52.0 19.9 124 52.0 19.9
186 184.0 99.99 184 184.0 99.99
187 185.0 8.17 185 185.0 8.17
188 186.0 1.34 186 186.0 1.34
189 187
190 SYNONYM: 3,4-DICHLOROPHENOL 188 SYNONYM: 3,4-DICHLOROPHENOL
191 DB#: JP000003
192 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 189 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
193 MW: 161.963920108
194 FORMULA: C6H4Cl2O 190 FORMULA: C6H4Cl2O
195 ACCESSION: JP000003
196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 191 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
197 LICENSE: CC BY-NC-SA 192 LICENSE: CC BY-NC-SA
198 INSTRUMENT: VARIAN MAT-44 193 INSTRUMENT: VARIAN MAT-44
199 SMILES: Oc(c1)cc(Cl)c(Cl)c1 194 SMILES: Oc(c1)cc(Cl)c(Cl)c1
200 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H 195 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
206 IONIZATION_MODE: positive 201 IONIZATION_MODE: positive
207 LAST_AUTO-CURATION: 1495210335820 202 LAST_AUTO-CURATION: 1495210335820
208 MOLECULAR_FORMULA: C6H4Cl2O 203 MOLECULAR_FORMULA: C6H4Cl2O
209 TOTAL_EXACT_MASS: 161.963920108 204 TOTAL_EXACT_MASS: 161.963920108
210 COMPOUND_NAME: 3,4-DICHLOROPHENOL 205 COMPOUND_NAME: 3,4-DICHLOROPHENOL
206 SPECTRUM_ID: JP000003
207 NOMINAL_MASS: 161.963920108
211 PRECURSOR_MZ: 0.0 208 PRECURSOR_MZ: 0.0
212 PARENT_MASS: 161.96392 209 PARENT_MASS: 161.96392
213 NUM PEAKS: 36 210 NUM PEAKS: 36
214 51.0 2.25 211 51.0 2.25
215 53.0 6.4 212 53.0 6.4
247 164.0 62.28 244 164.0 62.28
248 165.0 4.54 245 165.0 4.54
249 166.0 9.78 246 166.0 9.78
250 247
251 SYNONYM: 2,5-DICHLOROPHENOL 248 SYNONYM: 2,5-DICHLOROPHENOL
252 DB#: JP000004
253 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N 249 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
254 MW: 161.963920108
255 FORMULA: C6H4Cl2O 250 FORMULA: C6H4Cl2O
256 ACCESSION: JP000004
257 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 251 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
258 LICENSE: CC BY-NC-SA 252 LICENSE: CC BY-NC-SA
259 INSTRUMENT: VARIAN MAT-44 253 INSTRUMENT: VARIAN MAT-44
260 SMILES: Oc(c1)c(Cl)ccc(Cl)1 254 SMILES: Oc(c1)c(Cl)ccc(Cl)1
261 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H 255 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
267 IONIZATION_MODE: positive 261 IONIZATION_MODE: positive
268 LAST_AUTO-CURATION: 1495210335825 262 LAST_AUTO-CURATION: 1495210335825
269 MOLECULAR_FORMULA: C6H4Cl2O 263 MOLECULAR_FORMULA: C6H4Cl2O
270 TOTAL_EXACT_MASS: 161.963920108 264 TOTAL_EXACT_MASS: 161.963920108
271 COMPOUND_NAME: 2,5-DICHLOROPHENOL 265 COMPOUND_NAME: 2,5-DICHLOROPHENOL
266 SPECTRUM_ID: JP000004
267 NOMINAL_MASS: 161.963920108
272 PRECURSOR_MZ: 0.0 268 PRECURSOR_MZ: 0.0
273 PARENT_MASS: 161.96392 269 PARENT_MASS: 161.96392
274 NUM PEAKS: 44 270 NUM PEAKS: 44
275 51.0 5.05 271 51.0 5.05
276 52.0 2.29 272 52.0 2.29