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

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
author recetox
date Thu, 19 May 2022 12:04:25 +0000
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-1:000000000000 0:c2862090e321
1 SYNONYM: 1-NITROPYRENE
2 DB#: JP000001
3 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
4 MW: 247.063328528
5 FORMULA: C16H9NO2
6 ACCESSION: JP000001
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
11 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
12 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
13 INSTRUMENT_TYPE: EI-B
14 MS_LEVEL: MS1
15 IONIZATION_ENERGY: 70 eV
16 ION_TYPE: [M]+*
17 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335755
19 MOLECULAR_FORMULA: C16H9NO2
20 TOTAL_EXACT_MASS: 247.063328528
21 COMPOUND_NAME: 1-NITROPYRENE
22 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 247.06333
24 NUM PEAKS: 75
25 51.0 2.66
26 55.0 8.0
27 57.0 7.33
28 58.0 1.33
29 59.0 1.33
30 60.0 14.0
31 61.0 1.33
32 62.0 3.33
33 63.0 3.33
34 66.0 1.33
35 68.0 8.66
36 70.0 2.0
37 72.0 5.33
38 73.0 7.33
39 74.0 3.33
40 75.0 2.66
41 76.0 2.0
42 78.0 1.33
43 80.0 4.0
44 81.0 2.0
45 82.0 1.33
46 83.0 3.33
47 86.0 12.66
48 87.0 8.66
49 92.0 2.0
50 93.0 10.0
51 94.0 6.0
52 98.0 14.66
53 99.0 83.33
54 100.0 60.66
55 104.0 4.0
56 107.0 1.33
57 108.0 1.33
58 110.0 3.33
59 112.0 1.33
60 113.0 1.33
61 115.0 1.33
62 116.0 1.33
63 120.0 1.33
64 122.0 4.0
65 123.0 2.66
66 124.0 2.66
67 125.0 2.0
68 126.0 1.33
69 134.0 1.33
70 135.0 2.0
71 137.0 1.33
72 147.0 1.33
73 149.0 2.0
74 150.0 4.66
75 151.0 3.33
76 159.0 2.0
77 162.0 2.0
78 163.0 2.66
79 173.0 2.0
80 174.0 8.66
81 175.0 4.66
82 177.0 2.0
83 187.0 5.33
84 188.0 4.66
85 189.0 56.66
86 190.0 12.0
87 191.0 16.66
88 198.0 10.66
89 199.0 9.33
90 200.0 72.66
91 201.0 99.99
92 202.0 16.0
93 203.0 1.33
94 207.0 1.33
95 214.0 1.33
96 217.0 25.33
97 218.0 5.33
98 247.0 52.66
99 248.0 10.16
100
101 SYNONYM: 2,3-DICHLOROPHENOL
102 DB#: JP000006
103 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
104 MW: 161.963920108
105 FORMULA: C6H4Cl2O
106 ACCESSION: JP000006
107 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
108 LICENSE: CC BY-NC-SA
109 INSTRUMENT: VARIAN MAT-44
110 SMILES: Oc(c1)c(Cl)c(Cl)cc1
111 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
112 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
113 INSTRUMENT_TYPE: EI-B
114 MS_LEVEL: MS1
115 IONIZATION_ENERGY: 70 eV
116 ION_TYPE: [M]+*
117 IONIZATION_MODE: positive
118 LAST_AUTO-CURATION: 1495210335870
119 MOLECULAR_FORMULA: C6H4Cl2O
120 TOTAL_EXACT_MASS: 161.963920108
121 COMPOUND_NAME: 2,3-DICHLOROPHENOL
122 PRECURSOR_MZ: 0.0
123 PARENT_MASS: 161.96392
124 NUM PEAKS: 42
125 51.0 4.43
126 53.0 10.39
127 60.0 9.21
128 61.0 24.93
129 62.0 43.19
130 63.0 99.99
131 64.0 12.57
132 65.0 4.81
133 66.0 3.39
134 71.0 3.67
135 72.0 15.34
136 73.0 25.07
137 74.0 11.84
138 75.0 8.79
139 81.0 4.78
140 82.0 3.25
141 83.0 2.63
142 84.0 3.87
143 85.0 2.49
144 87.0 5.09
145 89.0 2.21
146 91.0 6.02
147 96.0 3.11
148 97.0 12.05
149 98.0 35.88
150 99.0 22.09
151 100.0 13.5
152 101.0 6.26
153 107.0 3.33
154 109.0 2.73
155 125.0 3.11
156 126.0 59.16
157 127.0 5.61
158 128.0 19.32
159 133.0 5.33
160 135.0 2.84
161 161.0 2.52
162 162.0 68.96
163 163.0 6.51
164 164.0 51.64
165 165.0 2.9
166 166.0 7.58
167
168 SYNONYM: 2,4-DICHLOROPHENOL
169 DB#: JP000007
170 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
171 MW: 161.963920108
172 FORMULA: C6H4Cl2O
173 ACCESSION: JP000007
174 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
175 LICENSE: CC BY-NC-SA
176 INSTRUMENT: VARIAN MAT-44
177 SMILES: Oc(c1)c(Cl)cc(Cl)c1
178 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
179 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
180 INSTRUMENT_TYPE: EI-B
181 MS_LEVEL: MS1
182 IONIZATION_ENERGY: 70 eV
183 ION_TYPE: [M]+*
184 IONIZATION_MODE: positive
185 LAST_AUTO-CURATION: 1495210335864
186 MOLECULAR_FORMULA: C6H4Cl2O
187 TOTAL_EXACT_MASS: 161.963920108
188 COMPOUND_NAME: 2,4-DICHLOROPHENOL
189 PRECURSOR_MZ: 0.0
190 PARENT_MASS: 161.96392
191 NUM PEAKS: 37
192 51.0 3.07
193 53.0 12.34
194 60.0 6.21
195 61.0 19.31
196 62.0 35.08
197 63.0 99.99
198 64.0 10.24
199 66.0 2.25
200 71.0 3.05
201 72.0 10.59
202 73.0 19.52
203 74.0 8.59
204 75.0 6.44
205 81.0 6.82
206 82.0 4.45
207 83.0 2.77
208 84.0 2.03
209 91.0 2.34
210 96.0 3.78
211 97.0 31.79
212 98.0 38.03
213 99.0 21.59
214 100.0 13.06
215 101.0 4.67
216 125.0 4.82
217 126.0 20.32
218 127.0 3.76
219 128.0 7.38
220 133.0 4.02
221 134.0 2.72
222 135.0 2.64
223 161.0 19.22
224 162.0 94.19
225 163.0 15.34
226 164.0 55.32
227 165.0 5.54
228 166.0 9.19
229