Mercurial > repos > recetox > matchms_networking

comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 5:8147d93d372d 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 14:29:16 +0000
parents 0009acc67c12
children
comparison
equal deleted inserted replaced
4:8ae521f89988 5:8147d93d372d
1 SYNONYM: 3,4-DICHLOROPHENOL 1 SYNONYM: 3,4-DICHLOROPHENOL
2 DB#: JP000003
3 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 2 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
4 MW: 161.963920108
5 FORMULA: C6H4Cl2O 3 FORMULA: C6H4Cl2O
6 ACCESSION: JP000003
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)c(Cl)c1 7 SMILES: Oc(c1)cc(Cl)c(Cl)c1
11 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H 8 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335820 15 LAST_AUTO-CURATION: 1495210335820
19 MOLECULAR_FORMULA: C6H4Cl2O 16 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108 17 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 3,4-DICHLOROPHENOL 18 COMPOUND_NAME: 3,4-DICHLOROPHENOL
22 PRECURSOR_MZ: 0 19 SPECTRUM_ID: JP000003
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 161.96392 22 PARENT_MASS: 161.96392
24 NUM PEAKS: 36 23 NUM PEAKS: 36
25 51.0 2.25 24 51.0 2.25
26 53.0 6.4 25 53.0 6.4
27 60.0 4.13 26 60.0 4.13