Mercurial > repos > recetox > matchms_convert
comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 3:b9cc12600553 draft
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 |
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| 2:49ef4455b0c2 | 3:b9cc12600553 |
|---|---|
| 1 SYNONYM: 3,4-DICHLOROPHENOL | 1 SYNONYM: 3,4-DICHLOROPHENOL |
| 2 DB#: JP000003 | |
| 3 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N | 2 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N |
| 4 MW: 161.963920108 | |
| 5 FORMULA: C6H4Cl2O | 3 FORMULA: C6H4Cl2O |
| 6 ACCESSION: JP000003 | |
| 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)c(Cl)c1 | 7 SMILES: Oc(c1)cc(Cl)c(Cl)c1 |
| 11 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | 8 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H |
| 17 IONIZATION_MODE: positive | 14 IONIZATION_MODE: positive |
| 18 LAST_AUTO-CURATION: 1495210335820 | 15 LAST_AUTO-CURATION: 1495210335820 |
| 19 MOLECULAR_FORMULA: C6H4Cl2O | 16 MOLECULAR_FORMULA: C6H4Cl2O |
| 20 TOTAL_EXACT_MASS: 161.963920108 | 17 TOTAL_EXACT_MASS: 161.963920108 |
| 21 COMPOUND_NAME: 3,4-DICHLOROPHENOL | 18 COMPOUND_NAME: 3,4-DICHLOROPHENOL |
| 22 PRECURSOR_MZ: 0 | 19 SPECTRUM_ID: JP000003 |
| 20 NOMINAL_MASS: 161.963920108 | |
| 21 PRECURSOR_MZ: 0.0 | |
| 23 PARENT_MASS: 161.96392 | 22 PARENT_MASS: 161.96392 |
| 24 NUM PEAKS: 36 | 23 NUM PEAKS: 36 |
| 25 51.0 2.25 | 24 51.0 2.25 |
| 26 53.0 6.4 | 25 53.0 6.4 |
| 27 60.0 4.13 | 26 60.0 4.13 |