Mercurial > repos > recetox > matchms

comparison test-data/split/num-chunks/chunk_1.msp @ 6:ff2455f76a26 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 12:01:41 +0000
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5:28f7f2e60331 6:ff2455f76a26
1 SYNONYM: 2,4-DINITROPHENOL
2 DB#: JP000002
3 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
4 MW: 184.01202122799998
5 FORMULA: C6H4N2O5
6 ACCESSION: JP000002
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(c1)cc([N+1]([O-1])=O)c(O)c1
11 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
12 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)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: 1495210335764
19 MOLECULAR_FORMULA: C6H4N2O5
20 TOTAL_EXACT_MASS: 184.01202122799998
21 COMPOUND_NAME: 2,4-DINITROPHENOL
22 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 184.01202
24 NUM PEAKS: 64
25 51.0 27.22
26 52.0 19.9
27 53.0 61.8
28 54.0 6.76
29 55.0 13.95
30 56.0 3.86
31 57.0 11.52
32 60.0 6.43
33 61.0 13.38
34 62.0 36.19
35 63.0 61.37
36 64.0 26.2
37 65.0 6.74
38 66.0 5.1
39 67.0 7.43
40 68.0 10.32
41 69.0 29.16
42 70.0 5.53
43 71.0 6.11
44 73.0 4.14
45 74.0 3.92
46 75.0 3.49
47 76.0 4.33
48 77.0 6.21
49 78.0 5.1
50 79.0 35.07
51 80.0 9.85
52 81.0 16.0
53 82.0 5.37
54 83.0 6.13
55 84.0 2.96
56 85.0 3.0
57 90.0 12.01
58 91.0 53.25
59 92.0 28.32
60 93.0 18.25
61 94.0 3.51
62 95.0 6.41
63 96.0 5.43
64 97.0 5.12
65 98.0 2.43
66 105.0 3.76
67 106.0 6.35
68 107.0 38.97
69 108.0 7.11
70 109.0 3.98
71 111.0 2.63
72 120.0 2.12
73 121.0 4.45
74 122.0 4.0
75 123.0 3.14
76 126.0 2.12
77 136.0 2.77
78 137.0 3.14
79 138.0 3.55
80 149.0 4.12
81 153.0 4.02
82 154.0 39.3
83 155.0 3.16
84 168.0 3.29
85 183.0 3.26
86 184.0 99.99
87 185.0 8.17
88 186.0 1.34
89
90 SYNONYM: 2,5-DICHLOROPHENOL
91 DB#: JP000004
92 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
93 MW: 161.963920108
94 FORMULA: C6H4Cl2O
95 ACCESSION: JP000004
96 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
97 LICENSE: CC BY-NC-SA
98 INSTRUMENT: VARIAN MAT-44
99 SMILES: Oc(c1)c(Cl)ccc(Cl)1
100 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
101 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
102 INSTRUMENT_TYPE: EI-B
103 MS_LEVEL: MS1
104 IONIZATION_ENERGY: 70 eV
105 ION_TYPE: [M]+*
106 IONIZATION_MODE: positive
107 LAST_AUTO-CURATION: 1495210335825
108 MOLECULAR_FORMULA: C6H4Cl2O
109 TOTAL_EXACT_MASS: 161.963920108
110 COMPOUND_NAME: 2,5-DICHLOROPHENOL
111 PRECURSOR_MZ: 0.0
112 PARENT_MASS: 161.96392
113 NUM PEAKS: 44
114 51.0 5.05
115 52.0 2.29
116 53.0 22.87
117 59.0 3.69
118 60.0 16.58
119 61.0 33.26
120 62.0 62.1
121 63.0 99.99
122 64.0 11.61
123 65.0 2.73
124 66.0 4.11
125 71.0 2.98
126 72.0 12.03
127 73.0 32.28
128 74.0 12.69
129 75.0 11.42
130 81.0 6.65
131 82.0 4.64
132 83.0 3.82
133 84.0 3.02
134 85.0 2.81
135 87.0 2.86
136 89.0 2.17
137 90.0 2.05
138 91.0 6.28
139 96.0 3.57
140 97.0 15.64
141 98.0 39.0
142 99.0 33.72
143 100.0 13.84
144 101.0 10.87
145 126.0 9.01
146 127.0 3.11
147 128.0 3.25
148 133.0 6.28
149 134.0 4.28
150 135.0 4.21
151 136.0 2.59
152 161.0 11.74
153 162.0 89.04
154 163.0 12.37
155 164.0 52.89
156 165.0 4.62
157 166.0 8.78
158
159 SYNONYM: 2,3-DICHLOROPHENOL
160 DB#: JP000006
161 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
162 MW: 161.963920108
163 FORMULA: C6H4Cl2O
164 ACCESSION: JP000006
165 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
166 LICENSE: CC BY-NC-SA
167 INSTRUMENT: VARIAN MAT-44
168 SMILES: Oc(c1)c(Cl)c(Cl)cc1
169 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
170 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
171 INSTRUMENT_TYPE: EI-B
172 MS_LEVEL: MS1
173 IONIZATION_ENERGY: 70 eV
174 ION_TYPE: [M]+*
175 IONIZATION_MODE: positive
176 LAST_AUTO-CURATION: 1495210335870
177 MOLECULAR_FORMULA: C6H4Cl2O
178 TOTAL_EXACT_MASS: 161.963920108
179 COMPOUND_NAME: 2,3-DICHLOROPHENOL
180 PRECURSOR_MZ: 0.0
181 PARENT_MASS: 161.96392
182 NUM PEAKS: 42
183 51.0 4.43
184 53.0 10.39
185 60.0 9.21
186 61.0 24.93
187 62.0 43.19
188 63.0 99.99
189 64.0 12.57
190 65.0 4.81
191 66.0 3.39
192 71.0 3.67
193 72.0 15.34
194 73.0 25.07
195 74.0 11.84
196 75.0 8.79
197 81.0 4.78
198 82.0 3.25
199 83.0 2.63
200 84.0 3.87
201 85.0 2.49
202 87.0 5.09
203 89.0 2.21
204 91.0 6.02
205 96.0 3.11
206 97.0 12.05
207 98.0 35.88
208 99.0 22.09
209 100.0 13.5
210 101.0 6.26
211 107.0 3.33
212 109.0 2.73
213 125.0 3.11
214 126.0 59.16
215 127.0 5.61
216 128.0 19.32
217 133.0 5.33
218 135.0 2.84
219 161.0 2.52
220 162.0 68.96
221 163.0 6.51
222 164.0 51.64
223 165.0 2.9
224 166.0 7.58
225
226 SYNONYM: 3,5-DICHLOROPHENOL
227 DB#: JP000008
228 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
229 MW: 161.963920108
230 FORMULA: C6H4Cl2O
231 ACCESSION: JP000008
232 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
233 LICENSE: CC BY-NC-SA
234 INSTRUMENT: VARIAN MAT-44
235 SMILES: Oc(c1)cc(Cl)cc(Cl)1
236 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
237 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
238 INSTRUMENT_TYPE: EI-B
239 MS_LEVEL: MS1
240 IONIZATION_ENERGY: 70 eV
241 ION_TYPE: [M]+*
242 IONIZATION_MODE: positive
243 LAST_AUTO-CURATION: 1495210336053
244 MOLECULAR_FORMULA: C6H4Cl2O
245 TOTAL_EXACT_MASS: 161.963920108
246 COMPOUND_NAME: 3,5-DICHLOROPHENOL
247 PRECURSOR_MZ: 0.0
248 PARENT_MASS: 161.96392
249 NUM PEAKS: 32
250 51.0 1.24
251 53.0 4.19
252 60.0 3.61
253 61.0 8.59
254 62.0 16.38
255 63.0 31.53
256 64.0 4.94
257 72.0 4.88
258 73.0 10.01
259 74.0 4.53
260 75.0 3.92
261 81.0 6.85
262 82.0 4.37
263 83.0 2.46
264 97.0 7.3
265 98.0 27.86
266 99.0 28.43
267 100.0 10.31
268 101.0 9.88
269 126.0 8.1
270 127.0 4.51
271 128.0 3.3
272 133.0 4.08
273 134.0 6.58
274 135.0 2.96
275 136.0 4.15
276 161.0 3.31
277 162.0 99.99
278 163.0 8.57
279 164.0 60.06
280 165.0 4.43
281 166.0 9.68
282
283 SYNONYM: 2,4,6-TRICHLOROPHENOL
284 DB#: JP000010
285 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
286 MW: 195.924947756
287 FORMULA: C6H3Cl3O
288 ACCESSION: JP000010
289 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
290 LICENSE: CC BY-NC-SA
291 INSTRUMENT: VARIAN MAT-44
292 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
293 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
294 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
295 INSTRUMENT_TYPE: EI-B
296 MS_LEVEL: MS1
297 IONIZATION_ENERGY: 70 eV
298 ION_TYPE: [M]+*
299 IONIZATION_MODE: positive
300 LAST_AUTO-CURATION: 1495210336053
301 MOLECULAR_FORMULA: C6H3Cl3O
302 TOTAL_EXACT_MASS: 195.924947756
303 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
304 PRECURSOR_MZ: 0.0
305 PARENT_MASS: 195.92495
306 NUM PEAKS: 66
307 53.0 14.63
308 55.0 2.49
309 57.0 2.2
310 60.0 12.21
311 61.0 32.06
312 62.0 42.22
313 63.0 36.9
314 64.0 4.32
315 65.0 8.43
316 66.0 23.0
317 67.0 12.65
318 68.0 2.71
319 71.0 6.78
320 72.0 13.68
321 73.0 17.64
322 74.0 8.84
323 75.0 5.57
324 80.0 9.94
325 81.0 8.84
326 82.0 4.21
327 83.0 8.62
328 84.0 6.16
329 85.0 5.83
330 87.0 3.92
331 89.0 2.2
332 90.0 2.89
333 91.0 2.09
334 95.0 4.84
335 96.0 34.11
336 97.0 70.76
337 98.0 39.72
338 99.0 38.18
339 100.0 10.63
340 101.0 2.64
341 106.0 2.45
342 107.0 9.09
343 108.0 3.77
344 109.0 7.22
345 111.0 2.23
346 125.0 3.44
347 126.0 8.91
348 127.0 2.05
349 128.0 3.52
350 131.0 18.48
351 132.0 57.96
352 133.0 22.12
353 134.0 40.71
354 135.0 10.45
355 136.0 7.81
356 160.0 31.84
357 161.0 5.2
358 162.0 50.47
359 163.0 5.2
360 164.0 22.81
361 166.0 5.57
362 167.0 4.1
363 168.0 2.56
364 169.0 3.63
365 195.0 3.59
366 196.0 99.99
367 197.0 9.68
368 198.0 91.34
369 199.0 7.07
370 200.0 28.42
371 201.0 2.09
372 202.0 3.04
373