Mercurial > repos > recetox > matchms_convert
comparison test-data/split/one-per-file/35DICHLOROPHENOL.msp @ 3:b9cc12600553 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:27:37 +0000 |
parents | f0ad1b8685fd |
children |
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2:49ef4455b0c2 | 3:b9cc12600553 |
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1 SYNONYM: 3,5-DICHLOROPHENOL | 1 SYNONYM: 3,5-DICHLOROPHENOL |
2 DB#: JP000008 | |
3 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | 2 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N |
4 MW: 161.963920108 | |
5 FORMULA: C6H4Cl2O | 3 FORMULA: C6H4Cl2O |
6 ACCESSION: JP000008 | |
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: Oc(c1)cc(Cl)cc(Cl)1 | 7 SMILES: Oc(c1)cc(Cl)cc(Cl)1 |
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | 8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
17 IONIZATION_MODE: positive | 14 IONIZATION_MODE: positive |
18 LAST_AUTO-CURATION: 1495210336053 | 15 LAST_AUTO-CURATION: 1495210336053 |
19 MOLECULAR_FORMULA: C6H4Cl2O | 16 MOLECULAR_FORMULA: C6H4Cl2O |
20 TOTAL_EXACT_MASS: 161.963920108 | 17 TOTAL_EXACT_MASS: 161.963920108 |
21 COMPOUND_NAME: 3,5-DICHLOROPHENOL | 18 COMPOUND_NAME: 3,5-DICHLOROPHENOL |
22 PRECURSOR_MZ: 0 | 19 SPECTRUM_ID: JP000008 |
20 NOMINAL_MASS: 161.963920108 | |
21 PRECURSOR_MZ: 0.0 | |
23 PARENT_MASS: 161.96392 | 22 PARENT_MASS: 161.96392 |
24 NUM PEAKS: 32 | 23 NUM PEAKS: 32 |
25 51.0 1.24 | 24 51.0 1.24 |
26 53.0 4.19 | 25 53.0 4.19 |
27 60.0 3.61 | 26 60.0 3.61 |