Mercurial > repos > recetox > matchms_formatter
comparison test-data/split/one-per-file/245TRICHLOROPHENOL.msp @ 10:1b09315a3f87 draft
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 |
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| 9:715fe77be601 | 10:1b09315a3f87 |
|---|---|
| 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 |