annotate test-data/sample_output.msp @ 0:c2862090e321 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1

SYNONYM: 1-NITROPYRENE
DB#: JP000001
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
MW: 247.063328528
FORMULA: C16H9NO2
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
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
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

SYNONYM: 2,3-DICHLOROPHENOL
DB#: JP000006
INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
ACCESSION: JP000006
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335870
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,3-DICHLOROPHENOL
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 42
51.0        4.43
53.0        10.39
60.0        9.21
61.0        24.93
62.0        43.19
63.0        99.99
64.0        12.57
65.0        4.81
66.0        3.39
71.0        3.67
72.0        15.34
73.0        25.07
74.0        11.84
75.0        8.79
81.0        4.78
82.0        3.25
83.0        2.63
84.0        3.87
85.0        2.49
87.0        5.09
89.0        2.21
91.0        6.02
96.0        3.11
97.0        12.05
98.0        35.88
99.0        22.09
100.0       13.5
101.0       6.26
107.0       3.33
109.0       2.73
125.0       3.11
126.0       59.16
127.0       5.61
128.0       19.32
133.0       5.33
135.0       2.84
161.0       2.52
162.0       68.96
163.0       6.51
164.0       51.64
165.0       2.9
166.0       7.58

SYNONYM: 2,4-DICHLOROPHENOL
DB#: JP000007
INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
ACCESSION: JP000007
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)c1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])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: 1495210335864
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,4-DICHLOROPHENOL
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 37
51.0        3.07
53.0        12.34
60.0        6.21
61.0        19.31
62.0        35.08
63.0        99.99
64.0        10.24
66.0        2.25
71.0        3.05
72.0        10.59
73.0        19.52
74.0        8.59
75.0        6.44
81.0        6.82
82.0        4.45
83.0        2.77
84.0        2.03
91.0        2.34
96.0        3.78
97.0        31.79
98.0        38.03
99.0        21.59
100.0       13.06
101.0       4.67
125.0       4.82
126.0       20.32
127.0       3.76
128.0       7.38
133.0       4.02
134.0       2.72
135.0       2.64
161.0       19.22
162.0       94.19
163.0       15.34
164.0       55.32
165.0       5.54
166.0       9.19