Mercurial > repos > recetox > matchms_fingerprint_similarity
view test-data/split/one-per-file/2.msp @ 14:cdb41d95648c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit c626c8db7ba4dd30f85f7086e16e1e2413e36bd8
author | recetox |
---|---|
date | Mon, 22 Apr 2024 08:37:14 +0000 |
parents | 5be32c7ce669 |
children |
line wrap: on
line source
NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O PRECURSORMZ: 0 ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)cc(Cl)c(Cl)c1 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335820 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 36 51.0 2.25 53.0 6.4 60.0 4.13 61.0 9.78 62.0 20.36 63.0 32.41 64.0 5.58 71.0 2.16 72.0 8.31 73.0 13.57 74.0 6.23 75.0 5.23 81.0 8.28 82.0 5.27 83.0 2.81 91.0 2.06 97.0 6.25 98.0 25.55 99.0 33.74 100.0 9.84 101.0 12.32 107.0 2.31 109.0 2.08 126.0 7.67 127.0 3.67 128.0 2.81 133.0 5.09 134.0 7.44 135.0 3.61 136.0 4.75 161.0 3.6 162.0 99.99 163.0 8.7 164.0 62.28 165.0 4.54 166.0 9.78