Mercurial > repos > recetox > matchms_fingerprint_similarity
view test-data/split/one-per-file/8.msp @ 10:5be32c7ce669 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:48 +0000 |
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NAME: 2,4,5-TRICHLOROPHENOL SYNONYM: 2,4,5-TRICHLOROPHENOL DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N MW: 195.924947756 FORMULA: C6H3Cl3O PRECURSORMZ: 0 ACCESSION: JP000009 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)c(Cl)1 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210336033 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 65 51.0 2.58 53.0 14.73 59.0 2.03 60.0 12.75 61.0 30.62 62.0 36.79 63.0 19.11 64.0 2.15 65.0 5.23 66.0 13.42 67.0 7.46 69.0 2.46 71.0 6.55 72.0 13.85 73.0 16.02 74.0 7.55 75.0 4.47 79.0 2.34 80.0 8.06 81.0 5.21 82.0 3.22 83.0 7.1 84.0 6.05 85.0 6.38 86.0 2.53 87.0 3.44 89.0 1.93 95.0 3.8 96.0 33.63 97.0 67.27 98.0 25.02 99.0 31.7 100.0 5.86 106.0 2.03 107.0 8.66 108.0 3.94 109.0 6.55 131.0 12.51 132.0 48.06 133.0 32.0 134.0 33.42 135.0 18.37 136.0 6.55 137.0 2.96 149.0 6.48 151.0 3.39 160.0 10.69 161.0 4.76 162.0 10.76 163.0 3.58 164.0 3.61 167.0 4.06 169.0 3.89 177.0 4.76 179.0 2.94 192.0 6.69 194.0 4.64 195.0 6.79 196.0 99.99 197.0 11.45 198.0 92.58 199.0 7.82 200.0 29.54 201.0 2.08 202.0 3.15