Mercurial > repos > recetox > matchms_networking

comparison test-data/split/one-per-file/35DICHLOROPHENOL.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: 3,5-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