Mercurial > repos > recetox > matchms_fingerprint_similarity

comparison test-data/split/num-chunks/chunk_0.msp @ 0:84af792d3a78 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 14:27:04 +0000
parents
children 5be32c7ce669
comparison
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-1:000000000000 0:84af792d3a78
1 SYNONYM: 1-NITROPYRENE
2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
3 FORMULA: C16H9NO2
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(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
8 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
9 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
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: 1495210335755
16 MOLECULAR_FORMULA: C16H9NO2
17 TOTAL_EXACT_MASS: 247.063328528
18 COMPOUND_NAME: 1-NITROPYRENE
19 SPECTRUM_ID: JP000001
20 NOMINAL_MASS: 247.063328528
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 247.06333
23 NUM PEAKS: 75
24 51.0 2.66
25 55.0 8.0
26 57.0 7.33
27 58.0 1.33
28 59.0 1.33
29 60.0 14.0
30 61.0 1.33
31 62.0 3.33
32 63.0 3.33
33 66.0 1.33
34 68.0 8.66
35 70.0 2.0
36 72.0 5.33
37 73.0 7.33
38 74.0 3.33
39 75.0 2.66
40 76.0 2.0
41 78.0 1.33
42 80.0 4.0
43 81.0 2.0
44 82.0 1.33
45 83.0 3.33
46 86.0 12.66
47 87.0 8.66
48 92.0 2.0
49 93.0 10.0
50 94.0 6.0
51 98.0 14.66
52 99.0 83.33
53 100.0 60.66
54 104.0 4.0
55 107.0 1.33
56 108.0 1.33
57 110.0 3.33
58 112.0 1.33
59 113.0 1.33
60 115.0 1.33
61 116.0 1.33
62 120.0 1.33
63 122.0 4.0
64 123.0 2.66
65 124.0 2.66
66 125.0 2.0
67 126.0 1.33
68 134.0 1.33
69 135.0 2.0
70 137.0 1.33
71 147.0 1.33
72 149.0 2.0
73 150.0 4.66
74 151.0 3.33
75 159.0 2.0
76 162.0 2.0
77 163.0 2.66
78 173.0 2.0
79 174.0 8.66
80 175.0 4.66
81 177.0 2.0
82 187.0 5.33
83 188.0 4.66
84 189.0 56.66
85 190.0 12.0
86 191.0 16.66
87 198.0 10.66
88 199.0 9.33
89 200.0 72.66
90 201.0 99.99
91 202.0 16.0
92 203.0 1.33
93 207.0 1.33
94 214.0 1.33
95 217.0 25.33
96 218.0 5.33
97 247.0 52.66
98 248.0 10.16
99
100 SYNONYM: 3,4-DICHLOROPHENOL
101 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
102 FORMULA: C6H4Cl2O
103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
104 LICENSE: CC BY-NC-SA
105 INSTRUMENT: VARIAN MAT-44
106 SMILES: Oc(c1)cc(Cl)c(Cl)c1
107 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
108 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
109 INSTRUMENT_TYPE: EI-B
110 MS_LEVEL: MS1
111 IONIZATION_ENERGY: 70 eV
112 ION_TYPE: [M]+*
113 IONIZATION_MODE: positive
114 LAST_AUTO-CURATION: 1495210335820
115 MOLECULAR_FORMULA: C6H4Cl2O
116 TOTAL_EXACT_MASS: 161.963920108
117 COMPOUND_NAME: 3,4-DICHLOROPHENOL
118 SPECTRUM_ID: JP000003
119 NOMINAL_MASS: 161.963920108
120 PRECURSOR_MZ: 0.0
121 PARENT_MASS: 161.96392
122 NUM PEAKS: 36
123 51.0 2.25
124 53.0 6.4
125 60.0 4.13
126 61.0 9.78
127 62.0 20.36
128 63.0 32.41
129 64.0 5.58
130 71.0 2.16
131 72.0 8.31
132 73.0 13.57
133 74.0 6.23
134 75.0 5.23
135 81.0 8.28
136 82.0 5.27
137 83.0 2.81
138 91.0 2.06
139 97.0 6.25
140 98.0 25.55
141 99.0 33.74
142 100.0 9.84
143 101.0 12.32
144 107.0 2.31
145 109.0 2.08
146 126.0 7.67
147 127.0 3.67
148 128.0 2.81
149 133.0 5.09
150 134.0 7.44
151 135.0 3.61
152 136.0 4.75
153 161.0 3.6
154 162.0 99.99
155 163.0 8.7
156 164.0 62.28
157 165.0 4.54
158 166.0 9.78
159
160 SYNONYM: 2,6-DICHLOROPHENOL
161 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
162 FORMULA: C6H4Cl2O
163 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
164 LICENSE: CC BY-NC-SA
165 INSTRUMENT: VARIAN MAT-44
166 SMILES: Clc(c1)c(O)c(Cl)cc1
167 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
168 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
169 INSTRUMENT_TYPE: EI-B
170 MS_LEVEL: MS1
171 IONIZATION_ENERGY: 70 eV
172 ION_TYPE: [M]+*
173 IONIZATION_MODE: positive
174 LAST_AUTO-CURATION: 1495210335848
175 MOLECULAR_FORMULA: C6H4Cl2O
176 TOTAL_EXACT_MASS: 161.963920108
177 COMPOUND_NAME: 2,6-DICHLOROPHENOL
178 SPECTRUM_ID: JP000005
179 NOMINAL_MASS: 161.963920108
180 PRECURSOR_MZ: 0.0
181 PARENT_MASS: 161.96392
182 NUM PEAKS: 33
183 53.0 7.25
184 60.0 3.0
185 61.0 8.88
186 62.0 17.84
187 63.0 70.92
188 64.0 8.02
189 65.0 2.01
190 72.0 5.48
191 73.0 12.35
192 74.0 4.63
193 75.0 4.81
194 81.0 6.73
195 82.0 4.37
196 83.0 2.09
197 91.0 3.83
198 97.0 7.27
199 98.0 34.04
200 99.0 15.04
201 100.0 13.17
202 101.0 4.37
203 107.0 2.61
204 125.0 2.01
205 126.0 33.42
206 127.0 3.34
207 128.0 11.41
208 133.0 3.34
209 135.0 2.17
210 161.0 2.35
211 162.0 99.99
212 163.0 8.23
213 164.0 63.43
214 165.0 4.35
215 166.0 9.91
216
217 SYNONYM: 2,4-DICHLOROPHENOL
218 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
219 FORMULA: C6H4Cl2O
220 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
221 LICENSE: CC BY-NC-SA
222 INSTRUMENT: VARIAN MAT-44
223 SMILES: Oc(c1)c(Cl)cc(Cl)c1
224 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
225 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
226 INSTRUMENT_TYPE: EI-B
227 MS_LEVEL: MS1
228 IONIZATION_ENERGY: 70 eV
229 ION_TYPE: [M]+*
230 IONIZATION_MODE: positive
231 LAST_AUTO-CURATION: 1495210335864
232 MOLECULAR_FORMULA: C6H4Cl2O
233 TOTAL_EXACT_MASS: 161.963920108
234 COMPOUND_NAME: 2,4-DICHLOROPHENOL
235 SPECTRUM_ID: JP000007
236 NOMINAL_MASS: 161.963920108
237 PRECURSOR_MZ: 0.0
238 PARENT_MASS: 161.96392
239 NUM PEAKS: 37
240 51.0 3.07
241 53.0 12.34
242 60.0 6.21
243 61.0 19.31
244 62.0 35.08
245 63.0 99.99
246 64.0 10.24
247 66.0 2.25
248 71.0 3.05
249 72.0 10.59
250 73.0 19.52
251 74.0 8.59
252 75.0 6.44
253 81.0 6.82
254 82.0 4.45
255 83.0 2.77
256 84.0 2.03
257 91.0 2.34
258 96.0 3.78
259 97.0 31.79
260 98.0 38.03
261 99.0 21.59
262 100.0 13.06
263 101.0 4.67
264 125.0 4.82
265 126.0 20.32
266 127.0 3.76
267 128.0 7.38
268 133.0 4.02
269 134.0 2.72
270 135.0 2.64
271 161.0 19.22
272 162.0 94.19
273 163.0 15.34
274 164.0 55.32
275 165.0 5.54
276 166.0 9.19
277
278 SYNONYM: 2,4,5-TRICHLOROPHENOL
279 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
280 FORMULA: C6H3Cl3O
281 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
282 LICENSE: CC BY-NC-SA
283 INSTRUMENT: VARIAN MAT-44
284 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
285 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
286 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
287 INSTRUMENT_TYPE: EI-B
288 MS_LEVEL: MS1
289 IONIZATION_ENERGY: 70 eV
290 ION_TYPE: [M]+*
291 IONIZATION_MODE: positive
292 LAST_AUTO-CURATION: 1495210336033
293 MOLECULAR_FORMULA: C6H3Cl3O
294 TOTAL_EXACT_MASS: 195.924947756
295 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
296 SPECTRUM_ID: JP000009
297 NOMINAL_MASS: 195.924947756
298 PRECURSOR_MZ: 0.0
299 PARENT_MASS: 195.92495
300 NUM PEAKS: 65
301 51.0 2.58
302 53.0 14.73
303 59.0 2.03
304 60.0 12.75
305 61.0 30.62
306 62.0 36.79
307 63.0 19.11
308 64.0 2.15
309 65.0 5.23
310 66.0 13.42
311 67.0 7.46
312 69.0 2.46
313 71.0 6.55
314 72.0 13.85
315 73.0 16.02
316 74.0 7.55
317 75.0 4.47
318 79.0 2.34
319 80.0 8.06
320 81.0 5.21
321 82.0 3.22
322 83.0 7.1
323 84.0 6.05
324 85.0 6.38
325 86.0 2.53
326 87.0 3.44
327 89.0 1.93
328 95.0 3.8
329 96.0 33.63
330 97.0 67.27
331 98.0 25.02
332 99.0 31.7
333 100.0 5.86
334 106.0 2.03
335 107.0 8.66
336 108.0 3.94
337 109.0 6.55
338 131.0 12.51
339 132.0 48.06
340 133.0 32.0
341 134.0 33.42
342 135.0 18.37
343 136.0 6.55
344 137.0 2.96
345 149.0 6.48
346 151.0 3.39
347 160.0 10.69
348 161.0 4.76
349 162.0 10.76
350 163.0 3.58
351 164.0 3.61
352 167.0 4.06
353 169.0 3.89
354 177.0 4.76
355 179.0 2.94
356 192.0 6.69
357 194.0 4.64
358 195.0 6.79
359 196.0 99.99
360 197.0 11.45
361 198.0 92.58
362 199.0 7.82
363 200.0 29.54
364 201.0 2.08
365 202.0 3.15
366