Mercurial > repos > recetox > matchms_spectral_similarity
comparison test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 0:9ff95a1a2705 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 14:28:07 +0000 |
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-1:000000000000 | 0:9ff95a1a2705 |
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1 SYNONYM: 2,5-DICHLOROPHENOL | |
2 INCHIKEY: RANCECPPZPIPNO-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)ccc(Cl)1 | |
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | |
9 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])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: 1495210335825 | |
16 MOLECULAR_FORMULA: C6H4Cl2O | |
17 TOTAL_EXACT_MASS: 161.963920108 | |
18 COMPOUND_NAME: 2,5-DICHLOROPHENOL | |
19 SPECTRUM_ID: JP000004 | |
20 NOMINAL_MASS: 161.963920108 | |
21 PRECURSOR_MZ: 0.0 | |
22 PARENT_MASS: 161.96392 | |
23 NUM PEAKS: 44 | |
24 51.0 5.05 | |
25 52.0 2.29 | |
26 53.0 22.87 | |
27 59.0 3.69 | |
28 60.0 16.58 | |
29 61.0 33.26 | |
30 62.0 62.1 | |
31 63.0 99.99 | |
32 64.0 11.61 | |
33 65.0 2.73 | |
34 66.0 4.11 | |
35 71.0 2.98 | |
36 72.0 12.03 | |
37 73.0 32.28 | |
38 74.0 12.69 | |
39 75.0 11.42 | |
40 81.0 6.65 | |
41 82.0 4.64 | |
42 83.0 3.82 | |
43 84.0 3.02 | |
44 85.0 2.81 | |
45 87.0 2.86 | |
46 89.0 2.17 | |
47 90.0 2.05 | |
48 91.0 6.28 | |
49 96.0 3.57 | |
50 97.0 15.64 | |
51 98.0 39.0 | |
52 99.0 33.72 | |
53 100.0 13.84 | |
54 101.0 10.87 | |
55 126.0 9.01 | |
56 127.0 3.11 | |
57 128.0 3.25 | |
58 133.0 6.28 | |
59 134.0 4.28 | |
60 135.0 4.21 | |
61 136.0 2.59 | |
62 161.0 11.74 | |
63 162.0 89.04 | |
64 163.0 12.37 | |
65 164.0 52.89 | |
66 165.0 4.62 | |
67 166.0 8.78 | |
68 |