Mercurial > repos > recetox > matchms_similarity
comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 0:e5010b19d64d draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:26:29 +0000 |
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-1:000000000000 | 0:e5010b19d64d |
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1 SYNONYM: 3,4-DICHLOROPHENOL | |
2 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N | |
3 FORMULA: C6H4Cl2O | |
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
5 LICENSE: CC BY-NC-SA | |
6 INSTRUMENT: VARIAN MAT-44 | |
7 SMILES: Oc(c1)cc(Cl)c(Cl)c1 | |
8 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | |
9 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] | |
10 INSTRUMENT_TYPE: EI-B | |
11 MS_LEVEL: MS1 | |
12 IONIZATION_ENERGY: 70 eV | |
13 ION_TYPE: [M]+* | |
14 IONIZATION_MODE: positive | |
15 LAST_AUTO-CURATION: 1495210335820 | |
16 MOLECULAR_FORMULA: C6H4Cl2O | |
17 TOTAL_EXACT_MASS: 161.963920108 | |
18 COMPOUND_NAME: 3,4-DICHLOROPHENOL | |
19 SPECTRUM_ID: JP000003 | |
20 NOMINAL_MASS: 161.963920108 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 161.96392 | |
23 NUM PEAKS: 36 | |
24 51.0 2.25 | |
25 53.0 6.4 | |
26 60.0 4.13 | |
27 61.0 9.78 | |
28 62.0 20.36 | |
29 63.0 32.41 | |
30 64.0 5.58 | |
31 71.0 2.16 | |
32 72.0 8.31 | |
33 73.0 13.57 | |
34 74.0 6.23 | |
35 75.0 5.23 | |
36 81.0 8.28 | |
37 82.0 5.27 | |
38 83.0 2.81 | |
39 91.0 2.06 | |
40 97.0 6.25 | |
41 98.0 25.55 | |
42 99.0 33.74 | |
43 100.0 9.84 | |
44 101.0 12.32 | |
45 107.0 2.31 | |
46 109.0 2.08 | |
47 126.0 7.67 | |
48 127.0 3.67 | |
49 128.0 2.81 | |
50 133.0 5.09 | |
51 134.0 7.44 | |
52 135.0 3.61 | |
53 136.0 4.75 | |
54 161.0 3.6 | |
55 162.0 99.99 | |
56 163.0 8.7 | |
57 164.0 62.28 | |
58 165.0 4.54 | |
59 166.0 9.78 | |
60 |