Mercurial > repos > recetox > matchms_split
view test-data/split/one-per-file/26DICHLOROPHENOL.msp @ 4:0cf68b536cd1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:30 +0000 |
parents | 169c72b2ce79 |
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SYNONYM: 2,6-DICHLOROPHENOL INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N FORMULA: C6H4Cl2O AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Clc(c1)c(O)c(Cl)cc1 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335848 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,6-DICHLOROPHENOL SPECTRUM_ID: JP000005 NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 33 53.0 7.25 60.0 3.0 61.0 8.88 62.0 17.84 63.0 70.92 64.0 8.02 65.0 2.01 72.0 5.48 73.0 12.35 74.0 4.63 75.0 4.81 81.0 6.73 82.0 4.37 83.0 2.09 91.0 3.83 97.0 7.27 98.0 34.04 99.0 15.04 100.0 13.17 101.0 4.37 107.0 2.61 125.0 2.01 126.0 33.42 127.0 3.34 128.0 11.41 133.0 3.34 135.0 2.17 161.0 2.35 162.0 99.99 163.0 8.23 164.0 63.43 165.0 4.35 166.0 9.91