annotate test-data/split/chunk-size/chunk_0.msp @ 1:3f96c93f8566 draft

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

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

SYNONYM: 2,4-DINITROPHENOL
INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
FORMULA: C6H4N2O5
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
SPECTRUM_ID: JP000002
NOMINAL_MASS: 184.01202122799998
PRECURSOR_MZ: 0.0
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

SYNONYM: 3,4-DICHLOROPHENOL
INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)cc(Cl)c(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335820
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 3,4-DICHLOROPHENOL
SPECTRUM_ID: JP000003
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 36
51.0        2.25
53.0        6.4
60.0        4.13
61.0        9.78
62.0        20.36
63.0        32.41
64.0        5.58
71.0        2.16
72.0        8.31
73.0        13.57
74.0        6.23
75.0        5.23
81.0        8.28
82.0        5.27
83.0        2.81
91.0        2.06
97.0        6.25
98.0        25.55
99.0        33.74
100.0       9.84
101.0       12.32
107.0       2.31
109.0       2.08
126.0       7.67
127.0       3.67
128.0       2.81
133.0       5.09
134.0       7.44
135.0       3.61
136.0       4.75
161.0       3.6
162.0       99.99
163.0       8.7
164.0       62.28
165.0       4.54
166.0       9.78

SYNONYM: 2,5-DICHLOROPHENOL
INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)ccc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335825
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,5-DICHLOROPHENOL
SPECTRUM_ID: JP000004
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 44
51.0        5.05
52.0        2.29
53.0        22.87
59.0        3.69
60.0        16.58
61.0        33.26
62.0        62.1
63.0        99.99
64.0        11.61
65.0        2.73
66.0        4.11
71.0        2.98
72.0        12.03
73.0        32.28
74.0        12.69
75.0        11.42
81.0        6.65
82.0        4.64
83.0        3.82
84.0        3.02
85.0        2.81
87.0        2.86
89.0        2.17
90.0        2.05
91.0        6.28
96.0        3.57
97.0        15.64
98.0        39.0
99.0        33.72
100.0       13.84
101.0       10.87
126.0       9.01
127.0       3.11
128.0       3.25
133.0       6.28
134.0       4.28
135.0       4.21
136.0       2.59
161.0       11.74
162.0       89.04
163.0       12.37
164.0       52.89
165.0       4.62
166.0       8.78