annotate test-data/split/num-chunks/chunk_1.msp @ 5:a177ac3c752c draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e

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: 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

SYNONYM: 2,3-DICHLOROPHENOL
INCHIKEY: UMPSXRYVXUPCOS-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)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
SPECTRUM_ID: JP000006
NOMINAL_MASS: 161.963920108
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: 3,5-DICHLOROPHENOL
INCHIKEY: VPOMSPZBQMDLTM-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)cc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336053
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 3,5-DICHLOROPHENOL
SPECTRUM_ID: JP000008
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 32
51.0        1.24
53.0        4.19
60.0        3.61
61.0        8.59
62.0        16.38
63.0        31.53
64.0        4.94
72.0        4.88
73.0        10.01
74.0        4.53
75.0        3.92
81.0        6.85
82.0        4.37
83.0        2.46
97.0        7.3
98.0        27.86
99.0        28.43
100.0       10.31
101.0       9.88
126.0       8.1
127.0       4.51
128.0       3.3
133.0       4.08
134.0       6.58
135.0       2.96
136.0       4.15
161.0       3.31
162.0       99.99
163.0       8.57
164.0       60.06
165.0       4.43
166.0       9.68

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