Mercurial > repos > recetox > msp_split
comparison test-data/246TRICHLOROPHENOL.msp @ 0:ae0263faa819 draft default tip
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
| author | recetox |
|---|---|
| date | Fri, 25 Mar 2022 15:38:00 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:ae0263faa819 |
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| 1 SYNONYM: 2,4,6-TRICHLOROPHENOL | |
| 2 DB#: JP000010 | |
| 3 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N | |
| 4 MW: 195.924947756 | |
| 5 FORMULA: C6H3Cl3O | |
| 6 ACCESSION: JP000010 | |
| 7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
| 8 LICENSE: CC BY-NC-SA | |
| 9 INSTRUMENT: VARIAN MAT-44 | |
| 10 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 | |
| 11 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | |
| 12 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl | |
| 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: 1495210336053 | |
| 19 MOLECULAR_FORMULA: C6H3Cl3O | |
| 20 TOTAL_EXACT_MASS: 195.924947756 | |
| 21 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL | |
| 22 PRECURSOR_MZ: 0 | |
| 23 PARENT_MASS: 195.92495 | |
| 24 NUM PEAKS: 66 | |
| 25 53.0 14.63 | |
| 26 55.0 2.49 | |
| 27 57.0 2.2 | |
| 28 60.0 12.21 | |
| 29 61.0 32.06 | |
| 30 62.0 42.22 | |
| 31 63.0 36.9 | |
| 32 64.0 4.32 | |
| 33 65.0 8.43 | |
| 34 66.0 23.0 | |
| 35 67.0 12.65 | |
| 36 68.0 2.71 | |
| 37 71.0 6.78 | |
| 38 72.0 13.68 | |
| 39 73.0 17.64 | |
| 40 74.0 8.84 | |
| 41 75.0 5.57 | |
| 42 80.0 9.94 | |
| 43 81.0 8.84 | |
| 44 82.0 4.21 | |
| 45 83.0 8.62 | |
| 46 84.0 6.16 | |
| 47 85.0 5.83 | |
| 48 87.0 3.92 | |
| 49 89.0 2.2 | |
| 50 90.0 2.89 | |
| 51 91.0 2.09 | |
| 52 95.0 4.84 | |
| 53 96.0 34.11 | |
| 54 97.0 70.76 | |
| 55 98.0 39.72 | |
| 56 99.0 38.18 | |
| 57 100.0 10.63 | |
| 58 101.0 2.64 | |
| 59 106.0 2.45 | |
| 60 107.0 9.09 | |
| 61 108.0 3.77 | |
| 62 109.0 7.22 | |
| 63 111.0 2.23 | |
| 64 125.0 3.44 | |
| 65 126.0 8.91 | |
| 66 127.0 2.05 | |
| 67 128.0 3.52 | |
| 68 131.0 18.48 | |
| 69 132.0 57.96 | |
| 70 133.0 22.12 | |
| 71 134.0 40.71 | |
| 72 135.0 10.45 | |
| 73 136.0 7.81 | |
| 74 160.0 31.84 | |
| 75 161.0 5.2 | |
| 76 162.0 50.47 | |
| 77 163.0 5.2 | |
| 78 164.0 22.81 | |
| 79 166.0 5.57 | |
| 80 167.0 4.1 | |
| 81 168.0 2.56 | |
| 82 169.0 3.63 | |
| 83 195.0 3.59 | |
| 84 196.0 99.99 | |
| 85 197.0 9.68 | |
| 86 198.0 91.34 | |
| 87 199.0 7.07 | |
| 88 200.0 28.42 | |
| 89 201.0 2.09 | |
| 90 202.0 3.04 | |
| 91 |