Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/chunk-size/chunk_1.msp @ 6:e1ee139b279a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author recetox
date Thu, 27 Apr 2023 12:02:05 +0000
parents
children 1b09315a3f87
comparison
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5:f9c4f477ae91 6:e1ee139b279a
1 SYNONYM: 2,6-DICHLOROPHENOL
2 DB#: JP000005
3 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
4 MW: 161.963920108
5 FORMULA: C6H4Cl2O
6 ACCESSION: JP000005
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: Clc(c1)c(O)c(Cl)cc1
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
12 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
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: 1495210335848
19 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 2,6-DICHLOROPHENOL
22 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 161.96392
24 NUM PEAKS: 33
25 53.0 7.25
26 60.0 3.0
27 61.0 8.88
28 62.0 17.84
29 63.0 70.92
30 64.0 8.02
31 65.0 2.01
32 72.0 5.48
33 73.0 12.35
34 74.0 4.63
35 75.0 4.81
36 81.0 6.73
37 82.0 4.37
38 83.0 2.09
39 91.0 3.83
40 97.0 7.27
41 98.0 34.04
42 99.0 15.04
43 100.0 13.17
44 101.0 4.37
45 107.0 2.61
46 125.0 2.01
47 126.0 33.42
48 127.0 3.34
49 128.0 11.41
50 133.0 3.34
51 135.0 2.17
52 161.0 2.35
53 162.0 99.99
54 163.0 8.23
55 164.0 63.43
56 165.0 4.35
57 166.0 9.91
58
59 SYNONYM: 2,3-DICHLOROPHENOL
60 DB#: JP000006
61 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
62 MW: 161.963920108
63 FORMULA: C6H4Cl2O
64 ACCESSION: JP000006
65 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
66 LICENSE: CC BY-NC-SA
67 INSTRUMENT: VARIAN MAT-44
68 SMILES: Oc(c1)c(Cl)c(Cl)cc1
69 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
70 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
71 INSTRUMENT_TYPE: EI-B
72 MS_LEVEL: MS1
73 IONIZATION_ENERGY: 70 eV
74 ION_TYPE: [M]+*
75 IONIZATION_MODE: positive
76 LAST_AUTO-CURATION: 1495210335870
77 MOLECULAR_FORMULA: C6H4Cl2O
78 TOTAL_EXACT_MASS: 161.963920108
79 COMPOUND_NAME: 2,3-DICHLOROPHENOL
80 PRECURSOR_MZ: 0.0
81 PARENT_MASS: 161.96392
82 NUM PEAKS: 42
83 51.0 4.43
84 53.0 10.39
85 60.0 9.21
86 61.0 24.93
87 62.0 43.19
88 63.0 99.99
89 64.0 12.57
90 65.0 4.81
91 66.0 3.39
92 71.0 3.67
93 72.0 15.34
94 73.0 25.07
95 74.0 11.84
96 75.0 8.79
97 81.0 4.78
98 82.0 3.25
99 83.0 2.63
100 84.0 3.87
101 85.0 2.49
102 87.0 5.09
103 89.0 2.21
104 91.0 6.02
105 96.0 3.11
106 97.0 12.05
107 98.0 35.88
108 99.0 22.09
109 100.0 13.5
110 101.0 6.26
111 107.0 3.33
112 109.0 2.73
113 125.0 3.11
114 126.0 59.16
115 127.0 5.61
116 128.0 19.32
117 133.0 5.33
118 135.0 2.84
119 161.0 2.52
120 162.0 68.96
121 163.0 6.51
122 164.0 51.64
123 165.0 2.9
124 166.0 7.58
125
126 SYNONYM: 2,4-DICHLOROPHENOL
127 DB#: JP000007
128 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
129 MW: 161.963920108
130 FORMULA: C6H4Cl2O
131 ACCESSION: JP000007
132 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
133 LICENSE: CC BY-NC-SA
134 INSTRUMENT: VARIAN MAT-44
135 SMILES: Oc(c1)c(Cl)cc(Cl)c1
136 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
137 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
138 INSTRUMENT_TYPE: EI-B
139 MS_LEVEL: MS1
140 IONIZATION_ENERGY: 70 eV
141 ION_TYPE: [M]+*
142 IONIZATION_MODE: positive
143 LAST_AUTO-CURATION: 1495210335864
144 MOLECULAR_FORMULA: C6H4Cl2O
145 TOTAL_EXACT_MASS: 161.963920108
146 COMPOUND_NAME: 2,4-DICHLOROPHENOL
147 PRECURSOR_MZ: 0.0
148 PARENT_MASS: 161.96392
149 NUM PEAKS: 37
150 51.0 3.07
151 53.0 12.34
152 60.0 6.21
153 61.0 19.31
154 62.0 35.08
155 63.0 99.99
156 64.0 10.24
157 66.0 2.25
158 71.0 3.05
159 72.0 10.59
160 73.0 19.52
161 74.0 8.59
162 75.0 6.44
163 81.0 6.82
164 82.0 4.45
165 83.0 2.77
166 84.0 2.03
167 91.0 2.34
168 96.0 3.78
169 97.0 31.79
170 98.0 38.03
171 99.0 21.59
172 100.0 13.06
173 101.0 4.67
174 125.0 4.82
175 126.0 20.32
176 127.0 3.76
177 128.0 7.38
178 133.0 4.02
179 134.0 2.72
180 135.0 2.64
181 161.0 19.22
182 162.0 94.19
183 163.0 15.34
184 164.0 55.32
185 165.0 5.54
186 166.0 9.19
187
188 SYNONYM: 3,5-DICHLOROPHENOL
189 DB#: JP000008
190 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
191 MW: 161.963920108
192 FORMULA: C6H4Cl2O
193 ACCESSION: JP000008
194 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
195 LICENSE: CC BY-NC-SA
196 INSTRUMENT: VARIAN MAT-44
197 SMILES: Oc(c1)cc(Cl)cc(Cl)1
198 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
199 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
200 INSTRUMENT_TYPE: EI-B
201 MS_LEVEL: MS1
202 IONIZATION_ENERGY: 70 eV
203 ION_TYPE: [M]+*
204 IONIZATION_MODE: positive
205 LAST_AUTO-CURATION: 1495210336053
206 MOLECULAR_FORMULA: C6H4Cl2O
207 TOTAL_EXACT_MASS: 161.963920108
208 COMPOUND_NAME: 3,5-DICHLOROPHENOL
209 PRECURSOR_MZ: 0.0
210 PARENT_MASS: 161.96392
211 NUM PEAKS: 32
212 51.0 1.24
213 53.0 4.19
214 60.0 3.61
215 61.0 8.59
216 62.0 16.38
217 63.0 31.53
218 64.0 4.94
219 72.0 4.88
220 73.0 10.01
221 74.0 4.53
222 75.0 3.92
223 81.0 6.85
224 82.0 4.37
225 83.0 2.46
226 97.0 7.3
227 98.0 27.86
228 99.0 28.43
229 100.0 10.31
230 101.0 9.88
231 126.0 8.1
232 127.0 4.51
233 128.0 3.3
234 133.0 4.08
235 134.0 6.58
236 135.0 2.96
237 136.0 4.15
238 161.0 3.31
239 162.0 99.99
240 163.0 8.57
241 164.0 60.06
242 165.0 4.43
243 166.0 9.68
244