annotate test-data/split/sample_input.msp @ 10:4845979fbe02 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4

Name: 1-NITROPYRENE
Synonym: 1-NITROPYRENE
DB#: JP000001
InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N
MW: 247.063328528
Formula: C16H9NO2
PrecursorMZ: 0
Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "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" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[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" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N"
Num Peaks: 75
51 2.66
55 8
57 7.33
58 1.33
59 1.33
60 14
61 1.33
62 3.33
63 3.33
66 1.33
68 8.66
70 2
72 5.33
73 7.33
74 3.33
75 2.66
76 2
78 1.33
80 4
81 2
82 1.33
83 3.33
86 12.66
87 8.66
92 2
93 10
94 6
98 14.66
99 83.33
100 60.66
104 4
107 1.33
108 1.33
110 3.33
112 1.33
113 1.33
115 1.33
116 1.33
120 1.33
122 4
123 2.66
124 2.66
125 2
126 1.33
134 1.33
135 2
137 1.33
147 1.33
149 2
150 4.66
151 3.33
159 2
162 2
163 2.66
173 2
174 8.66
175 4.66
177 2
187 5.33
188 4.66
189 56.66
190 12
191 16.66
198 10.66
199 9.33
200 72.66
201 99.99
202 16
203 1.33
207 1.33
214 1.33
217 25.33
218 5.33
247 52.66
248 10.16


Name: 2,4-DINITROPHENOL
Synonym: 2,4-DINITROPHENOL
DB#: JP000002
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
MW: 184.01202122799998
Formula: C6H4N2O5
PrecursorMZ: 0
Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "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" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N"
Num Peaks: 64
51 27.22
52 19.9
53 61.8
54 6.76
55 13.95
56 3.86
57 11.52
60 6.43
61 13.38
62 36.19
63 61.37
64 26.2
65 6.74
66 5.1
67 7.43
68 10.32
69 29.16
70 5.53
71 6.11
73 4.14
74 3.92
75 3.49
76 4.33
77 6.21
78 5.1
79 35.07
80 9.85
81 16
82 5.37
83 6.13
84 2.96
85 3
90 12.01
91 53.25
92 28.32
93 18.25
94 3.51
95 6.41
96 5.43
97 5.12
98 2.43
105 3.76
106 6.35
107 38.97
108 7.11
109 3.98
111 2.63
120 2.12
121 4.45
122 4
123 3.14
126 2.12
136 2.77
137 3.14
138 3.55
149 4.12
153 4.02
154 39.3
155 3.16
168 3.29
183 3.26
184 99.99
185 8.17
186 1.34


Name: 3,4-DICHLOROPHENOL
Synonym: 3,4-DICHLOROPHENOL
DB#: JP000003
InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "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" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N"
Num Peaks: 36
51 2.25
53 6.4
60 4.13
61 9.78
62 20.36
63 32.41
64 5.58
71 2.16
72 8.31
73 13.57
74 6.23
75 5.23
81 8.28
82 5.27
83 2.81
91 2.06
97 6.25
98 25.55
99 33.74
100 9.84
101 12.32
107 2.31
109 2.08
126 7.67
127 3.67
128 2.81
133 5.09
134 7.44
135 3.61
136 4.75
161 3.6
162 99.99
163 8.7
164 62.28
165 4.54
166 9.78


Name: 2,5-DICHLOROPHENOL
Synonym: 2,5-DICHLOROPHENOL
DB#: JP000004
InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "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" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N"
Num Peaks: 44
51 5.05
52 2.29
53 22.87
59 3.69
60 16.58
61 33.26
62 62.1
63 99.99
64 11.61
65 2.73
66 4.11
71 2.98
72 12.03
73 32.28
74 12.69
75 11.42
81 6.65
82 4.64
83 3.82
84 3.02
85 2.81
87 2.86
89 2.17
90 2.05
91 6.28
96 3.57
97 15.64
98 39
99 33.72
100 13.84
101 10.87
126 9.01
127 3.11
128 3.25
133 6.28
134 4.28
135 4.21
136 2.59
161 11.74
162 89.04
163 12.37
164 52.89
165 4.62
166 8.78


Name: 2,6-DICHLOROPHENOL
Synonym: 2,6-DICHLOROPHENOL
DB#: JP000005
InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N"
Num Peaks: 33
53 7.25
60 3
61 8.88
62 17.84
63 70.92
64 8.02
65 2.01
72 5.48
73 12.35
74 4.63
75 4.81
81 6.73
82 4.37
83 2.09
91 3.83
97 7.27
98 34.04
99 15.04
100 13.17
101 4.37
107 2.61
125 2.01
126 33.42
127 3.34
128 11.41
133 3.34
135 2.17
161 2.35
162 99.99
163 8.23
164 63.43
165 4.35
166 9.91


Name: 2,3-DICHLOROPHENOL
Synonym: 2,3-DICHLOROPHENOL
DB#: JP000006
InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "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" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N"
Num Peaks: 42
51 4.43
53 10.39
60 9.21
61 24.93
62 43.19
63 99.99
64 12.57
65 4.81
66 3.39
71 3.67
72 15.34
73 25.07
74 11.84
75 8.79
81 4.78
82 3.25
83 2.63
84 3.87
85 2.49
87 5.09
89 2.21
91 6.02
96 3.11
97 12.05
98 35.88
99 22.09
100 13.5
101 6.26
107 3.33
109 2.73
125 3.11
126 59.16
127 5.61
128 19.32
133 5.33
135 2.84
161 2.52
162 68.96
163 6.51
164 51.64
165 2.9
166 7.58


Name: 2,4-DICHLOROPHENOL
Synonym: 2,4-DICHLOROPHENOL
DB#: JP000007
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "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" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N"
Num Peaks: 37
51 3.07
53 12.34
60 6.21
61 19.31
62 35.08
63 99.99
64 10.24
66 2.25
71 3.05
72 10.59
73 19.52
74 8.59
75 6.44
81 6.82
82 4.45
83 2.77
84 2.03
91 2.34
96 3.78
97 31.79
98 38.03
99 21.59
100 13.06
101 4.67
125 4.82
126 20.32
127 3.76
128 7.38
133 4.02
134 2.72
135 2.64
161 19.22
162 94.19
163 15.34
164 55.32
165 5.54
166 9.19


Name: 3,5-DICHLOROPHENOL
Synonym: 3,5-DICHLOROPHENOL
DB#: JP000008
InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N
MW: 161.963920108
Formula: C6H4Cl2O
PrecursorMZ: 0
Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "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" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N"
Num Peaks: 32
51 1.24
53 4.19
60 3.61
61 8.59
62 16.38
63 31.53
64 4.94
72 4.88
73 10.01
74 4.53
75 3.92
81 6.85
82 4.37
83 2.46
97 7.3
98 27.86
99 28.43
100 10.31
101 9.88
126 8.1
127 4.51
128 3.3
133 4.08
134 6.58
135 2.96
136 4.15
161 3.31
162 99.99
163 8.57
164 60.06
165 4.43
166 9.68


Name: 2,4,5-TRICHLOROPHENOL
Synonym: 2,4,5-TRICHLOROPHENOL
DB#: JP000009
InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
MW: 195.924947756
Formula: C6H3Cl3O
PrecursorMZ: 0
Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "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" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N"
Num Peaks: 65
51 2.58
53 14.73
59 2.03
60 12.75
61 30.62
62 36.79
63 19.11
64 2.15
65 5.23
66 13.42
67 7.46
69 2.46
71 6.55
72 13.85
73 16.02
74 7.55
75 4.47
79 2.34
80 8.06
81 5.21
82 3.22
83 7.1
84 6.05
85 6.38
86 2.53
87 3.44
89 1.93
95 3.8
96 33.63
97 67.27
98 25.02
99 31.7
100 5.86
106 2.03
107 8.66
108 3.94
109 6.55
131 12.51
132 48.06
133 32
134 33.42
135 18.37
136 6.55
137 2.96
149 6.48
151 3.39
160 10.69
161 4.76
162 10.76
163 3.58
164 3.61
167 4.06
169 3.89
177 4.76
179 2.94
192 6.69
194 4.64
195 6.79
196 99.99
197 11.45
198 92.58
199 7.82
200 29.54
201 2.08
202 3.15


Name: 2,4,6-TRICHLOROPHENOL
Synonym: 2,4,6-TRICHLOROPHENOL
DB#: JP000010
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
MW: 195.924947756
Formula: C6H3Cl3O
PrecursorMZ: 0
Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "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" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N"
Num Peaks: 66
53 14.63
55 2.49
57 2.2
60 12.21
61 32.06
62 42.22
63 36.9
64 4.32
65 8.43
66 23
67 12.65
68 2.71
71 6.78
72 13.68
73 17.64
74 8.84
75 5.57
80 9.94
81 8.84
82 4.21
83 8.62
84 6.16
85 5.83
87 3.92
89 2.2
90 2.89
91 2.09
95 4.84
96 34.11
97 70.76
98 39.72
99 38.18
100 10.63
101 2.64
106 2.45
107 9.09
108 3.77
109 7.22
111 2.23
125 3.44
126 8.91
127 2.05
128 3.52
131 18.48
132 57.96
133 22.12
134 40.71
135 10.45
136 7.81
160 31.84
161 5.2
162 50.47
163 5.2
164 22.81
166 5.57
167 4.1
168 2.56
169 3.63
195 3.59
196 99.99
197 9.68
198 91.34
199 7.07
200 28.42
201 2.09
202 3.04