Mercurial > repos > recetox > matchms_spectral_similarity
view test-data/split/one-per-file/35DICHLOROPHENOL.msp @ 0:9ff95a1a2705 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 14:28:07 +0000 |
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SYNONYM: 3,5-DICHLOROPHENOL INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N FORMULA: C6H4Cl2O AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)cc(Cl)cc(Cl)1 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,5-DICHLOROPHENOL SPECTRUM_ID: JP000008 NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 32 51.0 1.24 53.0 4.19 60.0 3.61 61.0 8.59 62.0 16.38 63.0 31.53 64.0 4.94 72.0 4.88 73.0 10.01 74.0 4.53 75.0 3.92 81.0 6.85 82.0 4.37 83.0 2.46 97.0 7.3 98.0 27.86 99.0 28.43 100.0 10.31 101.0 9.88 126.0 8.1 127.0 4.51 128.0 3.3 133.0 4.08 134.0 6.58 135.0 2.96 136.0 4.15 161.0 3.31 162.0 99.99 163.0 8.57 164.0 60.06 165.0 4.43 166.0 9.68