annotate test-data/split/one-per-file/1NITROPYRENE.msp @ 0:03bc9b7f40f6 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e

SYNONYM: 1-NITROPYRENE
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
FORMULA: C16H9NO2
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
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
COMPOUND_NAME: 1-NITROPYRENE
SPECTRUM_ID: JP000001
NOMINAL_MASS: 247.063328528
PRECURSOR_MZ: 0.0
PARENT_MASS: 247.06333
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