Mercurial > repos > recetox > matchms_metadata_match
comparison test-data/split/one-per-file/245TRICHLOROPHENOL.msp @ 0:1280d36344be draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
| author | recetox |
|---|---|
| date | Tue, 27 Jun 2023 14:22:23 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:1280d36344be |
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| 1 SYNONYM: 2,4,5-TRICHLOROPHENOL | |
| 2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N | |
| 3 FORMULA: C6H3Cl3O | |
| 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)c(Cl)cc(Cl)c(Cl)1 | |
| 8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | |
| 9 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl | |
| 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: 1495210336033 | |
| 16 MOLECULAR_FORMULA: C6H3Cl3O | |
| 17 TOTAL_EXACT_MASS: 195.924947756 | |
| 18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL | |
| 19 SPECTRUM_ID: JP000009 | |
| 20 NOMINAL_MASS: 195.924947756 | |
| 21 PRECURSOR_MZ: 0.0 | |
| 22 PARENT_MASS: 195.92495 | |
| 23 NUM PEAKS: 65 | |
| 24 51.0 2.58 | |
| 25 53.0 14.73 | |
| 26 59.0 2.03 | |
| 27 60.0 12.75 | |
| 28 61.0 30.62 | |
| 29 62.0 36.79 | |
| 30 63.0 19.11 | |
| 31 64.0 2.15 | |
| 32 65.0 5.23 | |
| 33 66.0 13.42 | |
| 34 67.0 7.46 | |
| 35 69.0 2.46 | |
| 36 71.0 6.55 | |
| 37 72.0 13.85 | |
| 38 73.0 16.02 | |
| 39 74.0 7.55 | |
| 40 75.0 4.47 | |
| 41 79.0 2.34 | |
| 42 80.0 8.06 | |
| 43 81.0 5.21 | |
| 44 82.0 3.22 | |
| 45 83.0 7.1 | |
| 46 84.0 6.05 | |
| 47 85.0 6.38 | |
| 48 86.0 2.53 | |
| 49 87.0 3.44 | |
| 50 89.0 1.93 | |
| 51 95.0 3.8 | |
| 52 96.0 33.63 | |
| 53 97.0 67.27 | |
| 54 98.0 25.02 | |
| 55 99.0 31.7 | |
| 56 100.0 5.86 | |
| 57 106.0 2.03 | |
| 58 107.0 8.66 | |
| 59 108.0 3.94 | |
| 60 109.0 6.55 | |
| 61 131.0 12.51 | |
| 62 132.0 48.06 | |
| 63 133.0 32.0 | |
| 64 134.0 33.42 | |
| 65 135.0 18.37 | |
| 66 136.0 6.55 | |
| 67 137.0 2.96 | |
| 68 149.0 6.48 | |
| 69 151.0 3.39 | |
| 70 160.0 10.69 | |
| 71 161.0 4.76 | |
| 72 162.0 10.76 | |
| 73 163.0 3.58 | |
| 74 164.0 3.61 | |
| 75 167.0 4.06 | |
| 76 169.0 3.89 | |
| 77 177.0 4.76 | |
| 78 179.0 2.94 | |
| 79 192.0 6.69 | |
| 80 194.0 4.64 | |
| 81 195.0 6.79 | |
| 82 196.0 99.99 | |
| 83 197.0 11.45 | |
| 84 198.0 92.58 | |
| 85 199.0 7.82 | |
| 86 200.0 29.54 | |
| 87 201.0 2.08 | |
| 88 202.0 3.15 | |
| 89 |