Mercurial > repos > recetox > msp_split
comparison test-data/35DICHLOROPHENOL.msp @ 0:e7825eae651e 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 15:37:27 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:e7825eae651e |
|---|---|
| 1 SYNONYM: 3,5-DICHLOROPHENOL | |
| 2 DB#: JP000008 | |
| 3 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | |
| 4 MW: 161.963920108 | |
| 5 FORMULA: C6H4Cl2O | |
| 6 ACCESSION: JP000008 | |
| 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)cc(Cl)1 | |
| 11 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | |
| 12 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=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: 1495210336053 | |
| 19 MOLECULAR_FORMULA: C6H4Cl2O | |
| 20 TOTAL_EXACT_MASS: 161.963920108 | |
| 21 COMPOUND_NAME: 3,5-DICHLOROPHENOL | |
| 22 PRECURSOR_MZ: 0 | |
| 23 PARENT_MASS: 161.96392 | |
| 24 NUM PEAKS: 32 | |
| 25 51.0 1.24 | |
| 26 53.0 4.19 | |
| 27 60.0 3.61 | |
| 28 61.0 8.59 | |
| 29 62.0 16.38 | |
| 30 63.0 31.53 | |
| 31 64.0 4.94 | |
| 32 72.0 4.88 | |
| 33 73.0 10.01 | |
| 34 74.0 4.53 | |
| 35 75.0 3.92 | |
| 36 81.0 6.85 | |
| 37 82.0 4.37 | |
| 38 83.0 2.46 | |
| 39 97.0 7.3 | |
| 40 98.0 27.86 | |
| 41 99.0 28.43 | |
| 42 100.0 10.31 | |
| 43 101.0 9.88 | |
| 44 126.0 8.1 | |
| 45 127.0 4.51 | |
| 46 128.0 3.3 | |
| 47 133.0 4.08 | |
| 48 134.0 6.58 | |
| 49 135.0 2.96 | |
| 50 136.0 4.15 | |
| 51 161.0 3.31 | |
| 52 162.0 99.99 | |
| 53 163.0 8.57 | |
| 54 164.0 60.06 | |
| 55 165.0 4.43 | |
| 56 166.0 9.68 | |
| 57 |