Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/split/one-per-file/24DICHLOROPHENOL.msp @ 0:84af792d3a78 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 14:27:04 +0000 |
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-1:000000000000 | 0:84af792d3a78 |
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1 SYNONYM: 2,4-DICHLOROPHENOL | |
2 INCHIKEY: HFZWRUODUSTPEG-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)c(Cl)cc(Cl)c1 | |
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | |
9 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl | |
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: 1495210335864 | |
16 MOLECULAR_FORMULA: C6H4Cl2O | |
17 TOTAL_EXACT_MASS: 161.963920108 | |
18 COMPOUND_NAME: 2,4-DICHLOROPHENOL | |
19 SPECTRUM_ID: JP000007 | |
20 NOMINAL_MASS: 161.963920108 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 161.96392 | |
23 NUM PEAKS: 37 | |
24 51.0 3.07 | |
25 53.0 12.34 | |
26 60.0 6.21 | |
27 61.0 19.31 | |
28 62.0 35.08 | |
29 63.0 99.99 | |
30 64.0 10.24 | |
31 66.0 2.25 | |
32 71.0 3.05 | |
33 72.0 10.59 | |
34 73.0 19.52 | |
35 74.0 8.59 | |
36 75.0 6.44 | |
37 81.0 6.82 | |
38 82.0 4.45 | |
39 83.0 2.77 | |
40 84.0 2.03 | |
41 91.0 2.34 | |
42 96.0 3.78 | |
43 97.0 31.79 | |
44 98.0 38.03 | |
45 99.0 21.59 | |
46 100.0 13.06 | |
47 101.0 4.67 | |
48 125.0 4.82 | |
49 126.0 20.32 | |
50 127.0 3.76 | |
51 128.0 7.38 | |
52 133.0 4.02 | |
53 134.0 2.72 | |
54 135.0 2.64 | |
55 161.0 19.22 | |
56 162.0 94.19 | |
57 163.0 15.34 | |
58 164.0 55.32 | |
59 165.0 5.54 | |
60 166.0 9.19 | |
61 |