comparison test-data/split/chunk-size/chunk_2.msp @ 0:ea00a749ec1f draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a

0:ea00a749ec1f

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

SYNONYM: 2,4,6-TRICHLOROPHENOL
INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
FORMULA: C6H3Cl3O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
SMILES_2: [H]OC=1C(Cl)=C([H])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: 1495210336053
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
SPECTRUM_ID: JP000010
NOMINAL_MASS: 195.924947756
PRECURSOR_MZ: 0.0
PARENT_MASS: 195.92495
NUM PEAKS: 66
53.0        14.63
55.0        2.49
57.0        2.2
60.0        12.21
61.0        32.06
62.0        42.22
63.0        36.9
64.0        4.32
65.0        8.43
66.0        23.0
67.0        12.65
68.0        2.71
71.0        6.78
72.0        13.68
73.0        17.64
74.0        8.84
75.0        5.57
80.0        9.94
81.0        8.84
82.0        4.21
83.0        8.62
84.0        6.16
85.0        5.83
87.0        3.92
89.0        2.2
90.0        2.89
91.0        2.09
95.0        4.84
96.0        34.11
97.0        70.76
98.0        39.72
99.0        38.18
100.0       10.63
101.0       2.64
106.0       2.45
107.0       9.09
108.0       3.77
109.0       7.22
111.0       2.23
125.0       3.44
126.0       8.91
127.0       2.05
128.0       3.52
131.0       18.48
132.0       57.96
133.0       22.12
134.0       40.71
135.0       10.45
136.0       7.81
160.0       31.84
161.0       5.2
162.0       50.47
163.0       5.2
164.0       22.81
166.0       5.57
167.0       4.1
168.0       2.56
169.0       3.63
195.0       3.59
196.0       99.99
197.0       9.68
198.0       91.34
199.0       7.07
200.0       28.42
201.0       2.09
202.0       3.04