Mercurial > repos > recetox > matchms_formatter
comparison test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 10:1b09315a3f87 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 14:25:59 +0000 |
parents | e1ee139b279a |
children |
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9:715fe77be601 | 10:1b09315a3f87 |
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1 SYNONYM: 2,5-DICHLOROPHENOL | 1 SYNONYM: 2,5-DICHLOROPHENOL |
2 DB#: JP000004 | |
3 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N | 2 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N |
4 MW: 161.963920108 | |
5 FORMULA: C6H4Cl2O | 3 FORMULA: C6H4Cl2O |
6 ACCESSION: JP000004 | |
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)c(Cl)ccc(Cl)1 | 7 SMILES: Oc(c1)c(Cl)ccc(Cl)1 |
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | 8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H |
17 IONIZATION_MODE: positive | 14 IONIZATION_MODE: positive |
18 LAST_AUTO-CURATION: 1495210335825 | 15 LAST_AUTO-CURATION: 1495210335825 |
19 MOLECULAR_FORMULA: C6H4Cl2O | 16 MOLECULAR_FORMULA: C6H4Cl2O |
20 TOTAL_EXACT_MASS: 161.963920108 | 17 TOTAL_EXACT_MASS: 161.963920108 |
21 COMPOUND_NAME: 2,5-DICHLOROPHENOL | 18 COMPOUND_NAME: 2,5-DICHLOROPHENOL |
22 PRECURSOR_MZ: 0 | 19 SPECTRUM_ID: JP000004 |
20 NOMINAL_MASS: 161.963920108 | |
21 PRECURSOR_MZ: 0.0 | |
23 PARENT_MASS: 161.96392 | 22 PARENT_MASS: 161.96392 |
24 NUM PEAKS: 44 | 23 NUM PEAKS: 44 |
25 51.0 5.05 | 24 51.0 5.05 |
26 52.0 2.29 | 25 52.0 2.29 |
27 53.0 22.87 | 26 53.0 22.87 |