Mercurial > repos > recetox > matchms_metadata_export
comparison test-data/split/one-per-file/24DINITROPHENOL.msp @ 2:f04610d25411 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
| author | recetox |
|---|---|
| date | Tue, 27 Jun 2023 14:24:34 +0000 |
| parents | dfdbccfa8753 |
| children |
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| 1:1532aa36c89d | 2:f04610d25411 |
|---|---|
| 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 |