Mercurial > repos > recetox > matchms_convert
comparison test-data/split/one-per-file/24DICHLOROPHENOL.msp @ 0:f0ad1b8685fd draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author | recetox |
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date | Tue, 02 May 2023 10:15:50 +0000 |
parents | |
children | b9cc12600553 |
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-1:000000000000 | 0:f0ad1b8685fd |
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1 SYNONYM: 2,4-DICHLOROPHENOL | |
2 DB#: JP000007 | |
3 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N | |
4 MW: 161.963920108 | |
5 FORMULA: C6H4Cl2O | |
6 ACCESSION: JP000007 | |
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)cc(Cl)c1 | |
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | |
12 SMILES_2: [H]OC1=C([H])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: 1495210335864 | |
19 MOLECULAR_FORMULA: C6H4Cl2O | |
20 TOTAL_EXACT_MASS: 161.963920108 | |
21 COMPOUND_NAME: 2,4-DICHLOROPHENOL | |
22 PRECURSOR_MZ: 0 | |
23 PARENT_MASS: 161.96392 | |
24 NUM PEAKS: 37 | |
25 51.0 3.07 | |
26 53.0 12.34 | |
27 60.0 6.21 | |
28 61.0 19.31 | |
29 62.0 35.08 | |
30 63.0 99.99 | |
31 64.0 10.24 | |
32 66.0 2.25 | |
33 71.0 3.05 | |
34 72.0 10.59 | |
35 73.0 19.52 | |
36 74.0 8.59 | |
37 75.0 6.44 | |
38 81.0 6.82 | |
39 82.0 4.45 | |
40 83.0 2.77 | |
41 84.0 2.03 | |
42 91.0 2.34 | |
43 96.0 3.78 | |
44 97.0 31.79 | |
45 98.0 38.03 | |
46 99.0 21.59 | |
47 100.0 13.06 | |
48 101.0 4.67 | |
49 125.0 4.82 | |
50 126.0 20.32 | |
51 127.0 3.76 | |
52 128.0 7.38 | |
53 133.0 4.02 | |
54 134.0 2.72 | |
55 135.0 2.64 | |
56 161.0 19.22 | |
57 162.0 94.19 | |
58 163.0 15.34 | |
59 164.0 55.32 | |
60 165.0 5.54 | |
61 166.0 9.19 | |
62 |