Mercurial > repos > recetox > matchms_split
comparison test-data/split/one-per-file/23DICHLOROPHENOL.msp @ 0:169c72b2ce79 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author | recetox |
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date | Thu, 27 Apr 2023 12:02:44 +0000 |
parents | |
children | 0cf68b536cd1 |
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-1:000000000000 | 0:169c72b2ce79 |
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1 SYNONYM: 2,3-DICHLOROPHENOL | |
2 DB#: JP000006 | |
3 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N | |
4 MW: 161.963920108 | |
5 FORMULA: C6H4Cl2O | |
6 ACCESSION: JP000006 | |
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)c(Cl)c(Cl)cc1 | |
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | |
12 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)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: 1495210335870 | |
19 MOLECULAR_FORMULA: C6H4Cl2O | |
20 TOTAL_EXACT_MASS: 161.963920108 | |
21 COMPOUND_NAME: 2,3-DICHLOROPHENOL | |
22 PRECURSOR_MZ: 0 | |
23 PARENT_MASS: 161.96392 | |
24 NUM PEAKS: 42 | |
25 51.0 4.43 | |
26 53.0 10.39 | |
27 60.0 9.21 | |
28 61.0 24.93 | |
29 62.0 43.19 | |
30 63.0 99.99 | |
31 64.0 12.57 | |
32 65.0 4.81 | |
33 66.0 3.39 | |
34 71.0 3.67 | |
35 72.0 15.34 | |
36 73.0 25.07 | |
37 74.0 11.84 | |
38 75.0 8.79 | |
39 81.0 4.78 | |
40 82.0 3.25 | |
41 83.0 2.63 | |
42 84.0 3.87 | |
43 85.0 2.49 | |
44 87.0 5.09 | |
45 89.0 2.21 | |
46 91.0 6.02 | |
47 96.0 3.11 | |
48 97.0 12.05 | |
49 98.0 35.88 | |
50 99.0 22.09 | |
51 100.0 13.5 | |
52 101.0 6.26 | |
53 107.0 3.33 | |
54 109.0 2.73 | |
55 125.0 3.11 | |
56 126.0 59.16 | |
57 127.0 5.61 | |
58 128.0 19.32 | |
59 133.0 5.33 | |
60 135.0 2.84 | |
61 161.0 2.52 | |
62 162.0 68.96 | |
63 163.0 6.51 | |
64 164.0 51.64 | |
65 165.0 2.9 | |
66 166.0 7.58 | |
67 |