Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 16:2f0545b02020 draft default tip

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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 14:19:32 +0000
parents 5c543d06a780
children
comparison
equal deleted inserted replaced
15:198b8c56f5d7 16:2f0545b02020
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