Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/24DINITROPHENOL.msp @ 10:1b09315a3f87 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 14:25:59 +0000
parents e1ee139b279a
children
comparison
equal deleted inserted replaced
9:715fe77be601 10:1b09315a3f87
1 SYNONYM: 2,4-DINITROPHENOL 1 SYNONYM: 2,4-DINITROPHENOL
2 DB#: JP000002
3 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N 2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
4 MW: 184.01202122799998
5 FORMULA: C6H4N2O5 3 FORMULA: C6H4N2O5
6 ACCESSION: JP000002
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: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
11 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335764 15 LAST_AUTO-CURATION: 1495210335764
19 MOLECULAR_FORMULA: C6H4N2O5 16 MOLECULAR_FORMULA: C6H4N2O5
20 TOTAL_EXACT_MASS: 184.01202122799998 17 TOTAL_EXACT_MASS: 184.01202122799998
21 COMPOUND_NAME: 2,4-DINITROPHENOL 18 COMPOUND_NAME: 2,4-DINITROPHENOL
22 PRECURSOR_MZ: 0 19 SPECTRUM_ID: JP000002
20 NOMINAL_MASS: 184.01202122799998
21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 184.01202 22 PARENT_MASS: 184.01202
24 NUM PEAKS: 64 23 NUM PEAKS: 64
25 51.0 27.22 24 51.0 27.22
26 52.0 19.9 25 52.0 19.9
27 53.0 61.8 26 53.0 61.8