Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/num-chunks/chunk_0.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
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children 1b09315a3f87
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5:f9c4f477ae91 6:e1ee139b279a
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: 3,4-DICHLOROPHENOL
102 DB#: JP000003
103 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
104 MW: 161.963920108
105 FORMULA: C6H4Cl2O
106 ACCESSION: JP000003
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)cc(Cl)c(Cl)c1
111 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
112 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
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: 1495210335820
119 MOLECULAR_FORMULA: C6H4Cl2O
120 TOTAL_EXACT_MASS: 161.963920108
121 COMPOUND_NAME: 3,4-DICHLOROPHENOL
122 PRECURSOR_MZ: 0.0
123 PARENT_MASS: 161.96392
124 NUM PEAKS: 36
125 51.0 2.25
126 53.0 6.4
127 60.0 4.13
128 61.0 9.78
129 62.0 20.36
130 63.0 32.41
131 64.0 5.58
132 71.0 2.16
133 72.0 8.31
134 73.0 13.57
135 74.0 6.23
136 75.0 5.23
137 81.0 8.28
138 82.0 5.27
139 83.0 2.81
140 91.0 2.06
141 97.0 6.25
142 98.0 25.55
143 99.0 33.74
144 100.0 9.84
145 101.0 12.32
146 107.0 2.31
147 109.0 2.08
148 126.0 7.67
149 127.0 3.67
150 128.0 2.81
151 133.0 5.09
152 134.0 7.44
153 135.0 3.61
154 136.0 4.75
155 161.0 3.6
156 162.0 99.99
157 163.0 8.7
158 164.0 62.28
159 165.0 4.54
160 166.0 9.78
161
162 SYNONYM: 2,6-DICHLOROPHENOL
163 DB#: JP000005
164 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
165 MW: 161.963920108
166 FORMULA: C6H4Cl2O
167 ACCESSION: JP000005
168 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
169 LICENSE: CC BY-NC-SA
170 INSTRUMENT: VARIAN MAT-44
171 SMILES: Clc(c1)c(O)c(Cl)cc1
172 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
173 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
174 INSTRUMENT_TYPE: EI-B
175 MS_LEVEL: MS1
176 IONIZATION_ENERGY: 70 eV
177 ION_TYPE: [M]+*
178 IONIZATION_MODE: positive
179 LAST_AUTO-CURATION: 1495210335848
180 MOLECULAR_FORMULA: C6H4Cl2O
181 TOTAL_EXACT_MASS: 161.963920108
182 COMPOUND_NAME: 2,6-DICHLOROPHENOL
183 PRECURSOR_MZ: 0.0
184 PARENT_MASS: 161.96392
185 NUM PEAKS: 33
186 53.0 7.25
187 60.0 3.0
188 61.0 8.88
189 62.0 17.84
190 63.0 70.92
191 64.0 8.02
192 65.0 2.01
193 72.0 5.48
194 73.0 12.35
195 74.0 4.63
196 75.0 4.81
197 81.0 6.73
198 82.0 4.37
199 83.0 2.09
200 91.0 3.83
201 97.0 7.27
202 98.0 34.04
203 99.0 15.04
204 100.0 13.17
205 101.0 4.37
206 107.0 2.61
207 125.0 2.01
208 126.0 33.42
209 127.0 3.34
210 128.0 11.41
211 133.0 3.34
212 135.0 2.17
213 161.0 2.35
214 162.0 99.99
215 163.0 8.23
216 164.0 63.43
217 165.0 4.35
218 166.0 9.91
219
220 SYNONYM: 2,4-DICHLOROPHENOL
221 DB#: JP000007
222 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
223 MW: 161.963920108
224 FORMULA: C6H4Cl2O
225 ACCESSION: JP000007
226 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
227 LICENSE: CC BY-NC-SA
228 INSTRUMENT: VARIAN MAT-44
229 SMILES: Oc(c1)c(Cl)cc(Cl)c1
230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
231 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
232 INSTRUMENT_TYPE: EI-B
233 MS_LEVEL: MS1
234 IONIZATION_ENERGY: 70 eV
235 ION_TYPE: [M]+*
236 IONIZATION_MODE: positive
237 LAST_AUTO-CURATION: 1495210335864
238 MOLECULAR_FORMULA: C6H4Cl2O
239 TOTAL_EXACT_MASS: 161.963920108
240 COMPOUND_NAME: 2,4-DICHLOROPHENOL
241 PRECURSOR_MZ: 0.0
242 PARENT_MASS: 161.96392
243 NUM PEAKS: 37
244 51.0 3.07
245 53.0 12.34
246 60.0 6.21
247 61.0 19.31
248 62.0 35.08
249 63.0 99.99
250 64.0 10.24
251 66.0 2.25
252 71.0 3.05
253 72.0 10.59
254 73.0 19.52
255 74.0 8.59
256 75.0 6.44
257 81.0 6.82
258 82.0 4.45
259 83.0 2.77
260 84.0 2.03
261 91.0 2.34
262 96.0 3.78
263 97.0 31.79
264 98.0 38.03
265 99.0 21.59
266 100.0 13.06
267 101.0 4.67
268 125.0 4.82
269 126.0 20.32
270 127.0 3.76
271 128.0 7.38
272 133.0 4.02
273 134.0 2.72
274 135.0 2.64
275 161.0 19.22
276 162.0 94.19
277 163.0 15.34
278 164.0 55.32
279 165.0 5.54
280 166.0 9.19
281
282 SYNONYM: 2,4,5-TRICHLOROPHENOL
283 DB#: JP000009
284 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
285 MW: 195.924947756
286 FORMULA: C6H3Cl3O
287 ACCESSION: JP000009
288 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
289 LICENSE: CC BY-NC-SA
290 INSTRUMENT: VARIAN MAT-44
291 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
292 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
293 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
294 INSTRUMENT_TYPE: EI-B
295 MS_LEVEL: MS1
296 IONIZATION_ENERGY: 70 eV
297 ION_TYPE: [M]+*
298 IONIZATION_MODE: positive
299 LAST_AUTO-CURATION: 1495210336033
300 MOLECULAR_FORMULA: C6H3Cl3O
301 TOTAL_EXACT_MASS: 195.924947756
302 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
303 PRECURSOR_MZ: 0.0
304 PARENT_MASS: 195.92495
305 NUM PEAKS: 65
306 51.0 2.58
307 53.0 14.73
308 59.0 2.03
309 60.0 12.75
310 61.0 30.62
311 62.0 36.79
312 63.0 19.11
313 64.0 2.15
314 65.0 5.23
315 66.0 13.42
316 67.0 7.46
317 69.0 2.46
318 71.0 6.55
319 72.0 13.85
320 73.0 16.02
321 74.0 7.55
322 75.0 4.47
323 79.0 2.34
324 80.0 8.06
325 81.0 5.21
326 82.0 3.22
327 83.0 7.1
328 84.0 6.05
329 85.0 6.38
330 86.0 2.53
331 87.0 3.44
332 89.0 1.93
333 95.0 3.8
334 96.0 33.63
335 97.0 67.27
336 98.0 25.02
337 99.0 31.7
338 100.0 5.86
339 106.0 2.03
340 107.0 8.66
341 108.0 3.94
342 109.0 6.55
343 131.0 12.51
344 132.0 48.06
345 133.0 32.0
346 134.0 33.42
347 135.0 18.37
348 136.0 6.55
349 137.0 2.96
350 149.0 6.48
351 151.0 3.39
352 160.0 10.69
353 161.0 4.76
354 162.0 10.76
355 163.0 3.58
356 164.0 3.61
357 167.0 4.06
358 169.0 3.89
359 177.0 4.76
360 179.0 2.94
361 192.0 6.69
362 194.0 4.64
363 195.0 6.79
364 196.0 99.99
365 197.0 11.45
366 198.0 92.58
367 199.0 7.82
368 200.0 29.54
369 201.0 2.08
370 202.0 3.15
371