Mercurial > repos > recetox > matchms
comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 6:ff2455f76a26 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
| author | recetox |
|---|---|
| date | Thu, 27 Apr 2023 12:01:41 +0000 |
| parents | |
| children |
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| 5:28f7f2e60331 | 6:ff2455f76a26 |
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| 1 SYNONYM: 3,4-DICHLOROPHENOL | |
| 2 DB#: JP000003 | |
| 3 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N | |
| 4 MW: 161.963920108 | |
| 5 FORMULA: C6H4Cl2O | |
| 6 ACCESSION: JP000003 | |
| 7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
| 8 LICENSE: CC BY-NC-SA | |
| 9 INSTRUMENT: VARIAN MAT-44 | |
| 10 SMILES: Oc(c1)cc(Cl)c(Cl)c1 | |
| 11 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | |
| 12 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] | |
| 13 INSTRUMENT_TYPE: EI-B | |
| 14 MS_LEVEL: MS1 | |
| 15 IONIZATION_ENERGY: 70 eV | |
| 16 ION_TYPE: [M]+* | |
| 17 IONIZATION_MODE: positive | |
| 18 LAST_AUTO-CURATION: 1495210335820 | |
| 19 MOLECULAR_FORMULA: C6H4Cl2O | |
| 20 TOTAL_EXACT_MASS: 161.963920108 | |
| 21 COMPOUND_NAME: 3,4-DICHLOROPHENOL | |
| 22 PRECURSOR_MZ: 0 | |
| 23 PARENT_MASS: 161.96392 | |
| 24 NUM PEAKS: 36 | |
| 25 51.0 2.25 | |
| 26 53.0 6.4 | |
| 27 60.0 4.13 | |
| 28 61.0 9.78 | |
| 29 62.0 20.36 | |
| 30 63.0 32.41 | |
| 31 64.0 5.58 | |
| 32 71.0 2.16 | |
| 33 72.0 8.31 | |
| 34 73.0 13.57 | |
| 35 74.0 6.23 | |
| 36 75.0 5.23 | |
| 37 81.0 8.28 | |
| 38 82.0 5.27 | |
| 39 83.0 2.81 | |
| 40 91.0 2.06 | |
| 41 97.0 6.25 | |
| 42 98.0 25.55 | |
| 43 99.0 33.74 | |
| 44 100.0 9.84 | |
| 45 101.0 12.32 | |
| 46 107.0 2.31 | |
| 47 109.0 2.08 | |
| 48 126.0 7.67 | |
| 49 127.0 3.67 | |
| 50 128.0 2.81 | |
| 51 133.0 5.09 | |
| 52 134.0 7.44 | |
| 53 135.0 3.61 | |
| 54 136.0 4.75 | |
| 55 161.0 3.6 | |
| 56 162.0 99.99 | |
| 57 163.0 8.7 | |
| 58 164.0 62.28 | |
| 59 165.0 4.54 | |
| 60 166.0 9.78 | |
| 61 |