Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/split/one-per-file/1NITROPYRENE.msp @ 0:9ff95a1a2705 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
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-1:000000000000 0:9ff95a1a2705
1 SYNONYM: 1-NITROPYRENE
2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
3 FORMULA: C16H9NO2
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
8 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
9 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
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: 1495210335755
16 MOLECULAR_FORMULA: C16H9NO2
17 TOTAL_EXACT_MASS: 247.063328528
18 COMPOUND_NAME: 1-NITROPYRENE
19 SPECTRUM_ID: JP000001
20 NOMINAL_MASS: 247.063328528
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 247.06333
23 NUM PEAKS: 75
24 51.0 2.66
25 55.0 8.0
26 57.0 7.33
27 58.0 1.33
28 59.0 1.33
29 60.0 14.0
30 61.0 1.33
31 62.0 3.33
32 63.0 3.33
33 66.0 1.33
34 68.0 8.66
35 70.0 2.0
36 72.0 5.33
37 73.0 7.33
38 74.0 3.33
39 75.0 2.66
40 76.0 2.0
41 78.0 1.33
42 80.0 4.0
43 81.0 2.0
44 82.0 1.33
45 83.0 3.33
46 86.0 12.66
47 87.0 8.66
48 92.0 2.0
49 93.0 10.0
50 94.0 6.0
51 98.0 14.66
52 99.0 83.33
53 100.0 60.66
54 104.0 4.0
55 107.0 1.33
56 108.0 1.33
57 110.0 3.33
58 112.0 1.33
59 113.0 1.33
60 115.0 1.33
61 116.0 1.33
62 120.0 1.33
63 122.0 4.0
64 123.0 2.66
65 124.0 2.66
66 125.0 2.0
67 126.0 1.33
68 134.0 1.33
69 135.0 2.0
70 137.0 1.33
71 147.0 1.33
72 149.0 2.0
73 150.0 4.66
74 151.0 3.33
75 159.0 2.0
76 162.0 2.0
77 163.0 2.66
78 173.0 2.0
79 174.0 8.66
80 175.0 4.66
81 177.0 2.0
82 187.0 5.33
83 188.0 4.66
84 189.0 56.66
85 190.0 12.0
86 191.0 16.66
87 198.0 10.66
88 199.0 9.33
89 200.0 72.66
90 201.0 99.99
91 202.0 16.0
92 203.0 1.33
93 207.0 1.33
94 214.0 1.33
95 217.0 25.33
96 218.0 5.33
97 247.0 52.66
98 248.0 10.16
99