Mercurial > repos > recetox > matchms_add_key

comparison test-data/split/one-per-file/0.msp @ 9:3c82adf06cd5 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:37:01 +0000
parents
children 081390a8e739
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8:51da674b945d 9:3c82adf06cd5
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