Mercurial > repos > recetox > matchms_convert

comparison test-data/split/one-per-file/245TRICHLOROPHENOL.msp @ 3:b9cc12600553 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 14:27:37 +0000
parents f0ad1b8685fd
children
comparison
equal deleted inserted replaced
2:49ef4455b0c2 3:b9cc12600553
1 SYNONYM: 2,4,5-TRICHLOROPHENOL 1 SYNONYM: 2,4,5-TRICHLOROPHENOL
2 DB#: JP000009
3 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N 2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
4 MW: 195.924947756
5 FORMULA: C6H3Cl3O 3 FORMULA: C6H3Cl3O
6 ACCESSION: JP000009
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)cc(Cl)c(Cl)1 7 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
11 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H 8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210336033 15 LAST_AUTO-CURATION: 1495210336033
19 MOLECULAR_FORMULA: C6H3Cl3O 16 MOLECULAR_FORMULA: C6H3Cl3O
20 TOTAL_EXACT_MASS: 195.924947756 17 TOTAL_EXACT_MASS: 195.924947756
21 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL 18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
22 PRECURSOR_MZ: 0 19 SPECTRUM_ID: JP000009
20 NOMINAL_MASS: 195.924947756
21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 195.92495 22 PARENT_MASS: 195.92495
24 NUM PEAKS: 65 23 NUM PEAKS: 65
25 51.0 2.58 24 51.0 2.58
26 53.0 14.73 25 53.0 14.73
27 59.0 2.03 26 59.0 2.03