Mercurial > repos > recetox > matchms_remove_spectra

comparison test-data/split/num-chunks/chunk_0.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: 1-NITROPYRENE
2 SYNONYM: 1-NITROPYRENE
3 DB#: JP000001
4 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
5 MW: 247.063328528
6 FORMULA: C16H9NO2
7 PRECURSORMZ: 0
8 ACCESSION: JP000001
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
10 LICENSE: CC BY-NC-SA
11 INSTRUMENT: VARIAN MAT-44
12 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
13 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
14 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
15 EXACT_MASS: 247.06333
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: 1495210335755
22 MOLECULAR_FORMULA: C16H9NO2
23 TOTAL_EXACT_MASS: 247.063328528
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 NAME: 3,4-DICHLOROPHENOL
102 SYNONYM: 3,4-DICHLOROPHENOL
103 DB#: JP000003
104 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
105 MW: 161.963920108
106 FORMULA: C6H4Cl2O
107 PRECURSORMZ: 0
108 ACCESSION: JP000003
109 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
110 LICENSE: CC BY-NC-SA
111 INSTRUMENT: VARIAN MAT-44
112 SMILES: Oc(c1)cc(Cl)c(Cl)c1
113 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
114 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
115 EXACT_MASS: 161.96392
116 INSTRUMENT_TYPE: EI-B
117 MS_LEVEL: MS1
118 IONIZATION_ENERGY: 70 eV
119 ION_TYPE: [M]+*
120 IONIZATION_MODE: positive
121 LAST_AUTO-CURATION: 1495210335820
122 MOLECULAR_FORMULA: C6H4Cl2O
123 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,6-DICHLOROPHENOL
163 SYNONYM: 2,6-DICHLOROPHENOL
164 DB#: JP000005
165 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
166 MW: 161.963920108
167 FORMULA: C6H4Cl2O
168 PRECURSORMZ: 0
169 ACCESSION: JP000005
170 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
171 LICENSE: CC BY-NC-SA
172 INSTRUMENT: VARIAN MAT-44
173 SMILES: Clc(c1)c(O)c(Cl)cc1
174 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
175 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
176 EXACT_MASS: 161.96392
177 INSTRUMENT_TYPE: EI-B
178 MS_LEVEL: MS1
179 IONIZATION_ENERGY: 70 eV
180 ION_TYPE: [M]+*
181 IONIZATION_MODE: positive
182 LAST_AUTO-CURATION: 1495210335848
183 MOLECULAR_FORMULA: C6H4Cl2O
184 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,4-DICHLOROPHENOL
221 SYNONYM: 2,4-DICHLOROPHENOL
222 DB#: JP000007
223 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
224 MW: 161.963920108
225 FORMULA: C6H4Cl2O
226 PRECURSORMZ: 0
227 ACCESSION: JP000007
228 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
229 LICENSE: CC BY-NC-SA
230 INSTRUMENT: VARIAN MAT-44
231 SMILES: Oc(c1)c(Cl)cc(Cl)c1
232 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
233 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
234 EXACT_MASS: 161.96392
235 INSTRUMENT_TYPE: EI-B
236 MS_LEVEL: MS1
237 IONIZATION_ENERGY: 70 eV
238 ION_TYPE: [M]+*
239 IONIZATION_MODE: positive
240 LAST_AUTO-CURATION: 1495210335864
241 MOLECULAR_FORMULA: C6H4Cl2O
242 TOTAL_EXACT_MASS: 161.963920108
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 NAME: 2,4,5-TRICHLOROPHENOL
283 SYNONYM: 2,4,5-TRICHLOROPHENOL
284 DB#: JP000009
285 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
286 MW: 195.924947756
287 FORMULA: C6H3Cl3O
288 PRECURSORMZ: 0
289 ACCESSION: JP000009
290 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
291 LICENSE: CC BY-NC-SA
292 INSTRUMENT: VARIAN MAT-44
293 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
294 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
295 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
296 EXACT_MASS: 195.92495
297 INSTRUMENT_TYPE: EI-B
298 MS_LEVEL: MS1
299 IONIZATION_ENERGY: 70 eV
300 ION_TYPE: [M]+*
301 IONIZATION_MODE: positive
302 LAST_AUTO-CURATION: 1495210336033
303 MOLECULAR_FORMULA: C6H3Cl3O
304 TOTAL_EXACT_MASS: 195.924947756
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