Mercurial > repos > recetox > matchms_convert
view test-data/split/one-per-file/24DICHLOROPHENOL.msp @ 6:ece330bc4882 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e
author | recetox |
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date | Sun, 19 Nov 2023 14:36:26 +0000 |
parents | b9cc12600553 |
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SYNONYM: 2,4-DICHLOROPHENOL INCHIKEY: HFZWRUODUSTPEG-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)c(Cl)cc(Cl)c1 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335864 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,4-DICHLOROPHENOL SPECTRUM_ID: JP000007 NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 37 51.0 3.07 53.0 12.34 60.0 6.21 61.0 19.31 62.0 35.08 63.0 99.99 64.0 10.24 66.0 2.25 71.0 3.05 72.0 10.59 73.0 19.52 74.0 8.59 75.0 6.44 81.0 6.82 82.0 4.45 83.0 2.77 84.0 2.03 91.0 2.34 96.0 3.78 97.0 31.79 98.0 38.03 99.0 21.59 100.0 13.06 101.0 4.67 125.0 4.82 126.0 20.32 127.0 3.76 128.0 7.38 133.0 4.02 134.0 2.72 135.0 2.64 161.0 19.22 162.0 94.19 163.0 15.34 164.0 55.32 165.0 5.54 166.0 9.19