Mercurial > repos > recetox > matchms_formatter
view test-data/split/one-per-file/3.msp @ 30:9e3c83d2afc3 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author | recetox |
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date | Mon, 15 Jul 2024 07:56:31 +0000 |
parents | 34439ffa6a60 |
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NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O PRECURSORMZ: 0 ACCESSION: JP000004 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)c(Cl)ccc(Cl)1 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335825 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 44 51.0 5.05 52.0 2.29 53.0 22.87 59.0 3.69 60.0 16.58 61.0 33.26 62.0 62.1 63.0 99.99 64.0 11.61 65.0 2.73 66.0 4.11 71.0 2.98 72.0 12.03 73.0 32.28 74.0 12.69 75.0 11.42 81.0 6.65 82.0 4.64 83.0 3.82 84.0 3.02 85.0 2.81 87.0 2.86 89.0 2.17 90.0 2.05 91.0 6.28 96.0 3.57 97.0 15.64 98.0 39.0 99.0 33.72 100.0 13.84 101.0 10.87 126.0 9.01 127.0 3.11 128.0 3.25 133.0 6.28 134.0 4.28 135.0 4.21 136.0 2.59 161.0 11.74 162.0 89.04 163.0 12.37 164.0 52.89 165.0 4.62 166.0 8.78