view test-data/split/one-per-file/245TRICHLOROPHENOL.msp @ 4:c72e982d622a draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0f836e483fe3727580d6d1239135203b20812504

SYNONYM: 2,4,5-TRICHLOROPHENOL
INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
FORMULA: C6H3Cl3O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336033
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
SPECTRUM_ID: JP000009
NOMINAL_MASS: 195.924947756
PRECURSOR_MZ: 0.0
PARENT_MASS: 195.92495
NUM PEAKS: 65
51.0        2.58
53.0        14.73
59.0        2.03
60.0        12.75
61.0        30.62
62.0        36.79
63.0        19.11
64.0        2.15
65.0        5.23
66.0        13.42
67.0        7.46
69.0        2.46
71.0        6.55
72.0        13.85
73.0        16.02
74.0        7.55
75.0        4.47
79.0        2.34
80.0        8.06
81.0        5.21
82.0        3.22
83.0        7.1
84.0        6.05
85.0        6.38
86.0        2.53
87.0        3.44
89.0        1.93
95.0        3.8
96.0        33.63
97.0        67.27
98.0        25.02
99.0        31.7
100.0       5.86
106.0       2.03
107.0       8.66
108.0       3.94
109.0       6.55
131.0       12.51
132.0       48.06
133.0       32.0
134.0       33.42
135.0       18.37
136.0       6.55
137.0       2.96
149.0       6.48
151.0       3.39
160.0       10.69
161.0       4.76
162.0       10.76
163.0       3.58
164.0       3.61
167.0       4.06
169.0       3.89
177.0       4.76
179.0       2.94
192.0       6.69
194.0       4.64
195.0       6.79
196.0       99.99
197.0       11.45
198.0       92.58
199.0       7.82
200.0       29.54
201.0       2.08
202.0       3.15