view test-data/split/one-per-file/0.msp @ 23:6864944b00fd draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:02:23 +0000
parents 114617e6ad33
children
line wrap: on
line source

NAME: 1-NITROPYRENE
SYNONYM: 1-NITROPYRENE
DB#: JP000001
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
MW: 247.063328528
FORMULA: C16H9NO2
PRECURSORMZ: 0
ACCESSION: JP000001
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
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
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
EXACT_MASS: 247.06333
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335755
MOLECULAR_FORMULA: C16H9NO2
TOTAL_EXACT_MASS: 247.063328528
NUM PEAKS: 75
51.0	2.66
55.0	8.0
57.0	7.33
58.0	1.33
59.0	1.33
60.0	14.0
61.0	1.33
62.0	3.33
63.0	3.33
66.0	1.33
68.0	8.66
70.0	2.0
72.0	5.33
73.0	7.33
74.0	3.33
75.0	2.66
76.0	2.0
78.0	1.33
80.0	4.0
81.0	2.0
82.0	1.33
83.0	3.33
86.0	12.66
87.0	8.66
92.0	2.0
93.0	10.0
94.0	6.0
98.0	14.66
99.0	83.33
100.0	60.66
104.0	4.0
107.0	1.33
108.0	1.33
110.0	3.33
112.0	1.33
113.0	1.33
115.0	1.33
116.0	1.33
120.0	1.33
122.0	4.0
123.0	2.66
124.0	2.66
125.0	2.0
126.0	1.33
134.0	1.33
135.0	2.0
137.0	1.33
147.0	1.33
149.0	2.0
150.0	4.66
151.0	3.33
159.0	2.0
162.0	2.0
163.0	2.66
173.0	2.0
174.0	8.66
175.0	4.66
177.0	2.0
187.0	5.33
188.0	4.66
189.0	56.66
190.0	12.0
191.0	16.66
198.0	10.66
199.0	9.33
200.0	72.66
201.0	99.99
202.0	16.0
203.0	1.33
207.0	1.33
214.0	1.33
217.0	25.33
218.0	5.33
247.0	52.66
248.0	10.16