Mercurial > repos > recetox > matchms_remove_spectra

comparison test-data/split/chunk-size/chunk_1.msp @ 0:80df426e7e47 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:07:29 +0000
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-1:000000000000 0:80df426e7e47
1 NAME: 2,6-DICHLOROPHENOL
2 SYNONYM: 2,6-DICHLOROPHENOL
3 DB#: JP000005
4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
5 MW: 161.963920108
6 FORMULA: C6H4Cl2O
7 PRECURSORMZ: 0
8 ACCESSION: JP000005
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
10 LICENSE: CC BY-NC-SA
11 INSTRUMENT: VARIAN MAT-44
12 SMILES: Clc(c1)c(O)c(Cl)cc1
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
15 EXACT_MASS: 161.96392
16 INSTRUMENT_TYPE: EI-B
17 MS_LEVEL: MS1
18 IONIZATION_ENERGY: 70 eV
19 ION_TYPE: [M]+*
20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210335848
22 MOLECULAR_FORMULA: C6H4Cl2O
23 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,3-DICHLOROPHENOL
60 SYNONYM: 2,3-DICHLOROPHENOL
61 DB#: JP000006
62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
63 MW: 161.963920108
64 FORMULA: C6H4Cl2O
65 PRECURSORMZ: 0
66 ACCESSION: JP000006
67 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
68 LICENSE: CC BY-NC-SA
69 INSTRUMENT: VARIAN MAT-44
70 SMILES: Oc(c1)c(Cl)c(Cl)cc1
71 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
72 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
73 EXACT_MASS: 161.96392
74 INSTRUMENT_TYPE: EI-B
75 MS_LEVEL: MS1
76 IONIZATION_ENERGY: 70 eV
77 ION_TYPE: [M]+*
78 IONIZATION_MODE: positive
79 LAST_AUTO-CURATION: 1495210335870
80 MOLECULAR_FORMULA: C6H4Cl2O
81 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,4-DICHLOROPHENOL
127 SYNONYM: 2,4-DICHLOROPHENOL
128 DB#: JP000007
129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
130 MW: 161.963920108
131 FORMULA: C6H4Cl2O
132 PRECURSORMZ: 0
133 ACCESSION: JP000007
134 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
135 LICENSE: CC BY-NC-SA
136 INSTRUMENT: VARIAN MAT-44
137 SMILES: Oc(c1)c(Cl)cc(Cl)c1
138 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
139 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
140 EXACT_MASS: 161.96392
141 INSTRUMENT_TYPE: EI-B
142 MS_LEVEL: MS1
143 IONIZATION_ENERGY: 70 eV
144 ION_TYPE: [M]+*
145 IONIZATION_MODE: positive
146 LAST_AUTO-CURATION: 1495210335864
147 MOLECULAR_FORMULA: C6H4Cl2O
148 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 3,5-DICHLOROPHENOL
189 SYNONYM: 3,5-DICHLOROPHENOL
190 DB#: JP000008
191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
192 MW: 161.963920108
193 FORMULA: C6H4Cl2O
194 PRECURSORMZ: 0
195 ACCESSION: JP000008
196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
197 LICENSE: CC BY-NC-SA
198 INSTRUMENT: VARIAN MAT-44
199 SMILES: Oc(c1)cc(Cl)cc(Cl)1
200 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
201 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
202 EXACT_MASS: 161.96392
203 INSTRUMENT_TYPE: EI-B
204 MS_LEVEL: MS1
205 IONIZATION_ENERGY: 70 eV
206 ION_TYPE: [M]+*
207 IONIZATION_MODE: positive
208 LAST_AUTO-CURATION: 1495210336053
209 MOLECULAR_FORMULA: C6H4Cl2O
210 TOTAL_EXACT_MASS: 161.963920108
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