Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/split/num-chunks/chunk_1.msp @ 0:9ff95a1a2705 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
parents
children dbe94781524a
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-1:000000000000 0:9ff95a1a2705
1 SYNONYM: 2,4-DINITROPHENOL
2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
3 FORMULA: C6H4N2O5
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
9 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
10 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210335764
16 MOLECULAR_FORMULA: C6H4N2O5
17 TOTAL_EXACT_MASS: 184.01202122799998
18 COMPOUND_NAME: 2,4-DINITROPHENOL
19 SPECTRUM_ID: JP000002
20 NOMINAL_MASS: 184.01202122799998
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 184.01202
23 NUM PEAKS: 64
24 51.0 27.22
25 52.0 19.9
26 53.0 61.8
27 54.0 6.76
28 55.0 13.95
29 56.0 3.86
30 57.0 11.52
31 60.0 6.43
32 61.0 13.38
33 62.0 36.19
34 63.0 61.37
35 64.0 26.2
36 65.0 6.74
37 66.0 5.1
38 67.0 7.43
39 68.0 10.32
40 69.0 29.16
41 70.0 5.53
42 71.0 6.11
43 73.0 4.14
44 74.0 3.92
45 75.0 3.49
46 76.0 4.33
47 77.0 6.21
48 78.0 5.1
49 79.0 35.07
50 80.0 9.85
51 81.0 16.0
52 82.0 5.37
53 83.0 6.13
54 84.0 2.96
55 85.0 3.0
56 90.0 12.01
57 91.0 53.25
58 92.0 28.32
59 93.0 18.25
60 94.0 3.51
61 95.0 6.41
62 96.0 5.43
63 97.0 5.12
64 98.0 2.43
65 105.0 3.76
66 106.0 6.35
67 107.0 38.97
68 108.0 7.11
69 109.0 3.98
70 111.0 2.63
71 120.0 2.12
72 121.0 4.45
73 122.0 4.0
74 123.0 3.14
75 126.0 2.12
76 136.0 2.77
77 137.0 3.14
78 138.0 3.55
79 149.0 4.12
80 153.0 4.02
81 154.0 39.3
82 155.0 3.16
83 168.0 3.29
84 183.0 3.26
85 184.0 99.99
86 185.0 8.17
87 186.0 1.34
88
89 SYNONYM: 2,5-DICHLOROPHENOL
90 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
91 FORMULA: C6H4Cl2O
92 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
93 LICENSE: CC BY-NC-SA
94 INSTRUMENT: VARIAN MAT-44
95 SMILES: Oc(c1)c(Cl)ccc(Cl)1
96 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
97 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
98 INSTRUMENT_TYPE: EI-B
99 MS_LEVEL: MS1
100 IONIZATION_ENERGY: 70 eV
101 ION_TYPE: [M]+*
102 IONIZATION_MODE: positive
103 LAST_AUTO-CURATION: 1495210335825
104 MOLECULAR_FORMULA: C6H4Cl2O
105 TOTAL_EXACT_MASS: 161.963920108
106 COMPOUND_NAME: 2,5-DICHLOROPHENOL
107 SPECTRUM_ID: JP000004
108 NOMINAL_MASS: 161.963920108
109 PRECURSOR_MZ: 0.0
110 PARENT_MASS: 161.96392
111 NUM PEAKS: 44
112 51.0 5.05
113 52.0 2.29
114 53.0 22.87
115 59.0 3.69
116 60.0 16.58
117 61.0 33.26
118 62.0 62.1
119 63.0 99.99
120 64.0 11.61
121 65.0 2.73
122 66.0 4.11
123 71.0 2.98
124 72.0 12.03
125 73.0 32.28
126 74.0 12.69
127 75.0 11.42
128 81.0 6.65
129 82.0 4.64
130 83.0 3.82
131 84.0 3.02
132 85.0 2.81
133 87.0 2.86
134 89.0 2.17
135 90.0 2.05
136 91.0 6.28
137 96.0 3.57
138 97.0 15.64
139 98.0 39.0
140 99.0 33.72
141 100.0 13.84
142 101.0 10.87
143 126.0 9.01
144 127.0 3.11
145 128.0 3.25
146 133.0 6.28
147 134.0 4.28
148 135.0 4.21
149 136.0 2.59
150 161.0 11.74
151 162.0 89.04
152 163.0 12.37
153 164.0 52.89
154 165.0 4.62
155 166.0 8.78
156
157 SYNONYM: 2,3-DICHLOROPHENOL
158 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
159 FORMULA: C6H4Cl2O
160 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
161 LICENSE: CC BY-NC-SA
162 INSTRUMENT: VARIAN MAT-44
163 SMILES: Oc(c1)c(Cl)c(Cl)cc1
164 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
165 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
166 INSTRUMENT_TYPE: EI-B
167 MS_LEVEL: MS1
168 IONIZATION_ENERGY: 70 eV
169 ION_TYPE: [M]+*
170 IONIZATION_MODE: positive
171 LAST_AUTO-CURATION: 1495210335870
172 MOLECULAR_FORMULA: C6H4Cl2O
173 TOTAL_EXACT_MASS: 161.963920108
174 COMPOUND_NAME: 2,3-DICHLOROPHENOL
175 SPECTRUM_ID: JP000006
176 NOMINAL_MASS: 161.963920108
177 PRECURSOR_MZ: 0.0
178 PARENT_MASS: 161.96392
179 NUM PEAKS: 42
180 51.0 4.43
181 53.0 10.39
182 60.0 9.21
183 61.0 24.93
184 62.0 43.19
185 63.0 99.99
186 64.0 12.57
187 65.0 4.81
188 66.0 3.39
189 71.0 3.67
190 72.0 15.34
191 73.0 25.07
192 74.0 11.84
193 75.0 8.79
194 81.0 4.78
195 82.0 3.25
196 83.0 2.63
197 84.0 3.87
198 85.0 2.49
199 87.0 5.09
200 89.0 2.21
201 91.0 6.02
202 96.0 3.11
203 97.0 12.05
204 98.0 35.88
205 99.0 22.09
206 100.0 13.5
207 101.0 6.26
208 107.0 3.33
209 109.0 2.73
210 125.0 3.11
211 126.0 59.16
212 127.0 5.61
213 128.0 19.32
214 133.0 5.33
215 135.0 2.84
216 161.0 2.52
217 162.0 68.96
218 163.0 6.51
219 164.0 51.64
220 165.0 2.9
221 166.0 7.58
222
223 SYNONYM: 3,5-DICHLOROPHENOL
224 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
225 FORMULA: C6H4Cl2O
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)cc(Cl)cc(Cl)1
230 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
231 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
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: 1495210336053
238 MOLECULAR_FORMULA: C6H4Cl2O
239 TOTAL_EXACT_MASS: 161.963920108
240 COMPOUND_NAME: 3,5-DICHLOROPHENOL
241 SPECTRUM_ID: JP000008
242 NOMINAL_MASS: 161.963920108
243 PRECURSOR_MZ: 0.0
244 PARENT_MASS: 161.96392
245 NUM PEAKS: 32
246 51.0 1.24
247 53.0 4.19
248 60.0 3.61
249 61.0 8.59
250 62.0 16.38
251 63.0 31.53
252 64.0 4.94
253 72.0 4.88
254 73.0 10.01
255 74.0 4.53
256 75.0 3.92
257 81.0 6.85
258 82.0 4.37
259 83.0 2.46
260 97.0 7.3
261 98.0 27.86
262 99.0 28.43
263 100.0 10.31
264 101.0 9.88
265 126.0 8.1
266 127.0 4.51
267 128.0 3.3
268 133.0 4.08
269 134.0 6.58
270 135.0 2.96
271 136.0 4.15
272 161.0 3.31
273 162.0 99.99
274 163.0 8.57
275 164.0 60.06
276 165.0 4.43
277 166.0 9.68
278
279 SYNONYM: 2,4,6-TRICHLOROPHENOL
280 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
281 FORMULA: C6H3Cl3O
282 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
283 LICENSE: CC BY-NC-SA
284 INSTRUMENT: VARIAN MAT-44
285 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
286 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
287 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
288 INSTRUMENT_TYPE: EI-B
289 MS_LEVEL: MS1
290 IONIZATION_ENERGY: 70 eV
291 ION_TYPE: [M]+*
292 IONIZATION_MODE: positive
293 LAST_AUTO-CURATION: 1495210336053
294 MOLECULAR_FORMULA: C6H3Cl3O
295 TOTAL_EXACT_MASS: 195.924947756
296 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
297 SPECTRUM_ID: JP000010
298 NOMINAL_MASS: 195.924947756
299 PRECURSOR_MZ: 0.0
300 PARENT_MASS: 195.92495
301 NUM PEAKS: 66
302 53.0 14.63
303 55.0 2.49
304 57.0 2.2
305 60.0 12.21
306 61.0 32.06
307 62.0 42.22
308 63.0 36.9
309 64.0 4.32
310 65.0 8.43
311 66.0 23.0
312 67.0 12.65
313 68.0 2.71
314 71.0 6.78
315 72.0 13.68
316 73.0 17.64
317 74.0 8.84
318 75.0 5.57
319 80.0 9.94
320 81.0 8.84
321 82.0 4.21
322 83.0 8.62
323 84.0 6.16
324 85.0 5.83
325 87.0 3.92
326 89.0 2.2
327 90.0 2.89
328 91.0 2.09
329 95.0 4.84
330 96.0 34.11
331 97.0 70.76
332 98.0 39.72
333 99.0 38.18
334 100.0 10.63
335 101.0 2.64
336 106.0 2.45
337 107.0 9.09
338 108.0 3.77
339 109.0 7.22
340 111.0 2.23
341 125.0 3.44
342 126.0 8.91
343 127.0 2.05
344 128.0 3.52
345 131.0 18.48
346 132.0 57.96
347 133.0 22.12
348 134.0 40.71
349 135.0 10.45
350 136.0 7.81
351 160.0 31.84
352 161.0 5.2
353 162.0 50.47
354 163.0 5.2
355 164.0 22.81
356 166.0 5.57
357 167.0 4.1
358 168.0 2.56
359 169.0 3.63
360 195.0 3.59
361 196.0 99.99
362 197.0 9.68
363 198.0 91.34
364 199.0 7.07
365 200.0 28.42
366 201.0 2.09
367 202.0 3.04
368