Mercurial > repos > recetox > matchms_split
view test-data/split/one-per-file/4.msp @ 21:500f473df7e4 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 07:59:51 +0000 |
parents | 114617e6ad33 |
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NAME: 2,6-DICHLOROPHENOL SYNONYM: 2,6-DICHLOROPHENOL DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O PRECURSORMZ: 0 ACCESSION: JP000005 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 EXACT_MASS: 161.96392 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 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