Mercurial > repos > recetox > matchms_spectral_similarity
comparison 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 |
|---|---|
| date | Tue, 27 Jun 2023 14:28:07 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:9ff95a1a2705 |
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| 1 SYNONYM: 3,5-DICHLOROPHENOL | |
| 2 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | |
| 3 FORMULA: C6H4Cl2O | |
| 4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
| 5 LICENSE: CC BY-NC-SA | |
| 6 INSTRUMENT: VARIAN MAT-44 | |
| 7 SMILES: Oc(c1)cc(Cl)cc(Cl)1 | |
| 8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | |
| 9 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] | |
| 10 INSTRUMENT_TYPE: EI-B | |
| 11 MS_LEVEL: MS1 | |
| 12 IONIZATION_ENERGY: 70 eV | |
| 13 ION_TYPE: [M]+* | |
| 14 IONIZATION_MODE: positive | |
| 15 LAST_AUTO-CURATION: 1495210336053 | |
| 16 MOLECULAR_FORMULA: C6H4Cl2O | |
| 17 TOTAL_EXACT_MASS: 161.963920108 | |
| 18 COMPOUND_NAME: 3,5-DICHLOROPHENOL | |
| 19 SPECTRUM_ID: JP000008 | |
| 20 NOMINAL_MASS: 161.963920108 | |
| 21 PRECURSOR_MZ: 0.0 | |
| 22 PARENT_MASS: 161.96392 | |
| 23 NUM PEAKS: 32 | |
| 24 51.0 1.24 | |
| 25 53.0 4.19 | |
| 26 60.0 3.61 | |
| 27 61.0 8.59 | |
| 28 62.0 16.38 | |
| 29 63.0 31.53 | |
| 30 64.0 4.94 | |
| 31 72.0 4.88 | |
| 32 73.0 10.01 | |
| 33 74.0 4.53 | |
| 34 75.0 3.92 | |
| 35 81.0 6.85 | |
| 36 82.0 4.37 | |
| 37 83.0 2.46 | |
| 38 97.0 7.3 | |
| 39 98.0 27.86 | |
| 40 99.0 28.43 | |
| 41 100.0 10.31 | |
| 42 101.0 9.88 | |
| 43 126.0 8.1 | |
| 44 127.0 4.51 | |
| 45 128.0 3.3 | |
| 46 133.0 4.08 | |
| 47 134.0 6.58 | |
| 48 135.0 2.96 | |
| 49 136.0 4.15 | |
| 50 161.0 3.31 | |
| 51 162.0 99.99 | |
| 52 163.0 8.57 | |
| 53 164.0 60.06 | |
| 54 165.0 4.43 | |
| 55 166.0 9.68 | |
| 56 |