Mercurial > repos > recetox > msp_split
comparison test-data/26DICHLOROPHENOL.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: 2,6-DICHLOROPHENOL | |
| 2 DB#: JP000005 | |
| 3 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N | |
| 4 MW: 161.963920108 | |
| 5 FORMULA: C6H4Cl2O | |
| 6 ACCESSION: JP000005 | |
| 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)c(O)c(Cl)cc1 | |
| 11 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | |
| 12 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=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: 1495210335848 | |
| 19 MOLECULAR_FORMULA: C6H4Cl2O | |
| 20 TOTAL_EXACT_MASS: 161.963920108 | |
| 21 COMPOUND_NAME: 2,6-DICHLOROPHENOL | |
| 22 PRECURSOR_MZ: 0 | |
| 23 PARENT_MASS: 161.96392 | |
| 24 NUM PEAKS: 33 | |
| 25 53.0 7.25 | |
| 26 60.0 3.0 | |
| 27 61.0 8.88 | |
| 28 62.0 17.84 | |
| 29 63.0 70.92 | |
| 30 64.0 8.02 | |
| 31 65.0 2.01 | |
| 32 72.0 5.48 | |
| 33 73.0 12.35 | |
| 34 74.0 4.63 | |
| 35 75.0 4.81 | |
| 36 81.0 6.73 | |
| 37 82.0 4.37 | |
| 38 83.0 2.09 | |
| 39 91.0 3.83 | |
| 40 97.0 7.27 | |
| 41 98.0 34.04 | |
| 42 99.0 15.04 | |
| 43 100.0 13.17 | |
| 44 101.0 4.37 | |
| 45 107.0 2.61 | |
| 46 125.0 2.01 | |
| 47 126.0 33.42 | |
| 48 127.0 3.34 | |
| 49 128.0 11.41 | |
| 50 133.0 3.34 | |
| 51 135.0 2.17 | |
| 52 161.0 2.35 | |
| 53 162.0 99.99 | |
| 54 163.0 8.23 | |
| 55 164.0 63.43 | |
| 56 165.0 4.35 | |
| 57 166.0 9.91 | |
| 58 |