Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 0:84af792d3a78 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
| author | recetox |
|---|---|
| date | Tue, 27 Jun 2023 14:27:04 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:84af792d3a78 |
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| 1 SYNONYM: 2,4,6-TRICHLOROPHENOL | |
| 2 INCHIKEY: LINPIYWFGCPVIE-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: Clc(c1)cc(Cl)c(O)c(Cl)1 | |
| 8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | |
| 9 SMILES_2: [H]OC=1C(Cl)=C([H])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: 1495210336053 | |
| 16 MOLECULAR_FORMULA: C6H3Cl3O | |
| 17 TOTAL_EXACT_MASS: 195.924947756 | |
| 18 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL | |
| 19 SPECTRUM_ID: JP000010 | |
| 20 NOMINAL_MASS: 195.924947756 | |
| 21 PRECURSOR_MZ: 0.0 | |
| 22 PARENT_MASS: 195.92495 | |
| 23 NUM PEAKS: 66 | |
| 24 53.0 14.63 | |
| 25 55.0 2.49 | |
| 26 57.0 2.2 | |
| 27 60.0 12.21 | |
| 28 61.0 32.06 | |
| 29 62.0 42.22 | |
| 30 63.0 36.9 | |
| 31 64.0 4.32 | |
| 32 65.0 8.43 | |
| 33 66.0 23.0 | |
| 34 67.0 12.65 | |
| 35 68.0 2.71 | |
| 36 71.0 6.78 | |
| 37 72.0 13.68 | |
| 38 73.0 17.64 | |
| 39 74.0 8.84 | |
| 40 75.0 5.57 | |
| 41 80.0 9.94 | |
| 42 81.0 8.84 | |
| 43 82.0 4.21 | |
| 44 83.0 8.62 | |
| 45 84.0 6.16 | |
| 46 85.0 5.83 | |
| 47 87.0 3.92 | |
| 48 89.0 2.2 | |
| 49 90.0 2.89 | |
| 50 91.0 2.09 | |
| 51 95.0 4.84 | |
| 52 96.0 34.11 | |
| 53 97.0 70.76 | |
| 54 98.0 39.72 | |
| 55 99.0 38.18 | |
| 56 100.0 10.63 | |
| 57 101.0 2.64 | |
| 58 106.0 2.45 | |
| 59 107.0 9.09 | |
| 60 108.0 3.77 | |
| 61 109.0 7.22 | |
| 62 111.0 2.23 | |
| 63 125.0 3.44 | |
| 64 126.0 8.91 | |
| 65 127.0 2.05 | |
| 66 128.0 3.52 | |
| 67 131.0 18.48 | |
| 68 132.0 57.96 | |
| 69 133.0 22.12 | |
| 70 134.0 40.71 | |
| 71 135.0 10.45 | |
| 72 136.0 7.81 | |
| 73 160.0 31.84 | |
| 74 161.0 5.2 | |
| 75 162.0 50.47 | |
| 76 163.0 5.2 | |
| 77 164.0 22.81 | |
| 78 166.0 5.57 | |
| 79 167.0 4.1 | |
| 80 168.0 2.56 | |
| 81 169.0 3.63 | |
| 82 195.0 3.59 | |
| 83 196.0 99.99 | |
| 84 197.0 9.68 | |
| 85 198.0 91.34 | |
| 86 199.0 7.07 | |
| 87 200.0 28.42 | |
| 88 201.0 2.09 | |
| 89 202.0 3.04 | |
| 90 |