view test-data/split/one-per-file/24DINITROPHENOL.msp @ 9:715fe77be601 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32

SYNONYM: 2,4-DINITROPHENOL
DB#: JP000002
INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
MW: 184.01202122799998
FORMULA: C6H4N2O5
ACCESSION: JP000002
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(c1)cc([N+1]([O-1])=O)c(O)c1
INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335764
MOLECULAR_FORMULA: C6H4N2O5
TOTAL_EXACT_MASS: 184.01202122799998
COMPOUND_NAME: 2,4-DINITROPHENOL
PRECURSOR_MZ: 0
PARENT_MASS: 184.01202
NUM PEAKS: 64
51.0        27.22
52.0        19.9
53.0        61.8
54.0        6.76
55.0        13.95
56.0        3.86
57.0        11.52
60.0        6.43
61.0        13.38
62.0        36.19
63.0        61.37
64.0        26.2
65.0        6.74
66.0        5.1
67.0        7.43
68.0        10.32
69.0        29.16
70.0        5.53
71.0        6.11
73.0        4.14
74.0        3.92
75.0        3.49
76.0        4.33
77.0        6.21
78.0        5.1
79.0        35.07
80.0        9.85
81.0        16.0
82.0        5.37
83.0        6.13
84.0        2.96
85.0        3.0
90.0        12.01
91.0        53.25
92.0        28.32
93.0        18.25
94.0        3.51
95.0        6.41
96.0        5.43
97.0        5.12
98.0        2.43
105.0       3.76
106.0       6.35
107.0       38.97
108.0       7.11
109.0       3.98
111.0       2.63
120.0       2.12
121.0       4.45
122.0       4.0
123.0       3.14
126.0       2.12
136.0       2.77
137.0       3.14
138.0       3.55
149.0       4.12
153.0       4.02
154.0       39.3
155.0       3.16
168.0       3.29
183.0       3.26
184.0       99.99
185.0       8.17
186.0       1.34