Mercurial > repos > recetox > matchms_remove_spectra
comparison test-data/split/one-per-file/0.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: 1-NITROPYRENE | |
2 SYNONYM: 1-NITROPYRENE | |
3 DB#: JP000001 | |
4 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N | |
5 MW: 247.063328528 | |
6 FORMULA: C16H9NO2 | |
7 PRECURSORMZ: 0 | |
8 ACCESSION: JP000001 | |
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
10 LICENSE: CC BY-NC-SA | |
11 INSTRUMENT: VARIAN MAT-44 | |
12 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 | |
13 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H | |
14 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O | |
15 EXACT_MASS: 247.06333 | |
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: 1495210335755 | |
22 MOLECULAR_FORMULA: C16H9NO2 | |
23 TOTAL_EXACT_MASS: 247.063328528 | |
24 NUM PEAKS: 75 | |
25 51.0 2.66 | |
26 55.0 8.0 | |
27 57.0 7.33 | |
28 58.0 1.33 | |
29 59.0 1.33 | |
30 60.0 14.0 | |
31 61.0 1.33 | |
32 62.0 3.33 | |
33 63.0 3.33 | |
34 66.0 1.33 | |
35 68.0 8.66 | |
36 70.0 2.0 | |
37 72.0 5.33 | |
38 73.0 7.33 | |
39 74.0 3.33 | |
40 75.0 2.66 | |
41 76.0 2.0 | |
42 78.0 1.33 | |
43 80.0 4.0 | |
44 81.0 2.0 | |
45 82.0 1.33 | |
46 83.0 3.33 | |
47 86.0 12.66 | |
48 87.0 8.66 | |
49 92.0 2.0 | |
50 93.0 10.0 | |
51 94.0 6.0 | |
52 98.0 14.66 | |
53 99.0 83.33 | |
54 100.0 60.66 | |
55 104.0 4.0 | |
56 107.0 1.33 | |
57 108.0 1.33 | |
58 110.0 3.33 | |
59 112.0 1.33 | |
60 113.0 1.33 | |
61 115.0 1.33 | |
62 116.0 1.33 | |
63 120.0 1.33 | |
64 122.0 4.0 | |
65 123.0 2.66 | |
66 124.0 2.66 | |
67 125.0 2.0 | |
68 126.0 1.33 | |
69 134.0 1.33 | |
70 135.0 2.0 | |
71 137.0 1.33 | |
72 147.0 1.33 | |
73 149.0 2.0 | |
74 150.0 4.66 | |
75 151.0 3.33 | |
76 159.0 2.0 | |
77 162.0 2.0 | |
78 163.0 2.66 | |
79 173.0 2.0 | |
80 174.0 8.66 | |
81 175.0 4.66 | |
82 177.0 2.0 | |
83 187.0 5.33 | |
84 188.0 4.66 | |
85 189.0 56.66 | |
86 190.0 12.0 | |
87 191.0 16.66 | |
88 198.0 10.66 | |
89 199.0 9.33 | |
90 200.0 72.66 | |
91 201.0 99.99 | |
92 202.0 16.0 | |
93 203.0 1.33 | |
94 207.0 1.33 | |
95 214.0 1.33 | |
96 217.0 25.33 | |
97 218.0 5.33 | |
98 247.0 52.66 | |
99 248.0 10.16 | |
100 |