Mercurial > repos > recetox > matchms_remove_spectra
comparison test-data/split/one-per-file/3.msp @ 0:80df426e7e47 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:07:29 +0000 |
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-1:000000000000 | 0:80df426e7e47 |
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1 NAME: 2,5-DICHLOROPHENOL | |
2 SYNONYM: 2,5-DICHLOROPHENOL | |
3 DB#: JP000004 | |
4 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N | |
5 MW: 161.963920108 | |
6 FORMULA: C6H4Cl2O | |
7 PRECURSORMZ: 0 | |
8 ACCESSION: JP000004 | |
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
10 LICENSE: CC BY-NC-SA | |
11 INSTRUMENT: VARIAN MAT-44 | |
12 SMILES: Oc(c1)c(Cl)ccc(Cl)1 | |
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H | |
14 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl | |
15 EXACT_MASS: 161.96392 | |
16 INSTRUMENT_TYPE: EI-B | |
17 MS_LEVEL: MS1 | |
18 IONIZATION_ENERGY: 70 eV | |
19 ION_TYPE: [M]+* | |
20 IONIZATION_MODE: positive | |
21 LAST_AUTO-CURATION: 1495210335825 | |
22 MOLECULAR_FORMULA: C6H4Cl2O | |
23 TOTAL_EXACT_MASS: 161.963920108 | |
24 NUM PEAKS: 44 | |
25 51.0 5.05 | |
26 52.0 2.29 | |
27 53.0 22.87 | |
28 59.0 3.69 | |
29 60.0 16.58 | |
30 61.0 33.26 | |
31 62.0 62.1 | |
32 63.0 99.99 | |
33 64.0 11.61 | |
34 65.0 2.73 | |
35 66.0 4.11 | |
36 71.0 2.98 | |
37 72.0 12.03 | |
38 73.0 32.28 | |
39 74.0 12.69 | |
40 75.0 11.42 | |
41 81.0 6.65 | |
42 82.0 4.64 | |
43 83.0 3.82 | |
44 84.0 3.02 | |
45 85.0 2.81 | |
46 87.0 2.86 | |
47 89.0 2.17 | |
48 90.0 2.05 | |
49 91.0 6.28 | |
50 96.0 3.57 | |
51 97.0 15.64 | |
52 98.0 39.0 | |
53 99.0 33.72 | |
54 100.0 13.84 | |
55 101.0 10.87 | |
56 126.0 9.01 | |
57 127.0 3.11 | |
58 128.0 3.25 | |
59 133.0 6.28 | |
60 134.0 4.28 | |
61 135.0 4.21 | |
62 136.0 2.59 | |
63 161.0 11.74 | |
64 162.0 89.04 | |
65 163.0 12.37 | |
66 164.0 52.89 | |
67 165.0 4.62 | |
68 166.0 8.78 | |
69 |