Mercurial > repos > recetox > matchms_remove_spectra
comparison test-data/split/sample_input.msp @ 0:80df426e7e47 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:07:29 +0000 |
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-1:000000000000 | 0:80df426e7e47 |
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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 Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "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" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[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" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N" | |
9 Num Peaks: 75 | |
10 51 2.66 | |
11 55 8 | |
12 57 7.33 | |
13 58 1.33 | |
14 59 1.33 | |
15 60 14 | |
16 61 1.33 | |
17 62 3.33 | |
18 63 3.33 | |
19 66 1.33 | |
20 68 8.66 | |
21 70 2 | |
22 72 5.33 | |
23 73 7.33 | |
24 74 3.33 | |
25 75 2.66 | |
26 76 2 | |
27 78 1.33 | |
28 80 4 | |
29 81 2 | |
30 82 1.33 | |
31 83 3.33 | |
32 86 12.66 | |
33 87 8.66 | |
34 92 2 | |
35 93 10 | |
36 94 6 | |
37 98 14.66 | |
38 99 83.33 | |
39 100 60.66 | |
40 104 4 | |
41 107 1.33 | |
42 108 1.33 | |
43 110 3.33 | |
44 112 1.33 | |
45 113 1.33 | |
46 115 1.33 | |
47 116 1.33 | |
48 120 1.33 | |
49 122 4 | |
50 123 2.66 | |
51 124 2.66 | |
52 125 2 | |
53 126 1.33 | |
54 134 1.33 | |
55 135 2 | |
56 137 1.33 | |
57 147 1.33 | |
58 149 2 | |
59 150 4.66 | |
60 151 3.33 | |
61 159 2 | |
62 162 2 | |
63 163 2.66 | |
64 173 2 | |
65 174 8.66 | |
66 175 4.66 | |
67 177 2 | |
68 187 5.33 | |
69 188 4.66 | |
70 189 56.66 | |
71 190 12 | |
72 191 16.66 | |
73 198 10.66 | |
74 199 9.33 | |
75 200 72.66 | |
76 201 99.99 | |
77 202 16 | |
78 203 1.33 | |
79 207 1.33 | |
80 214 1.33 | |
81 217 25.33 | |
82 218 5.33 | |
83 247 52.66 | |
84 248 10.16 | |
85 | |
86 | |
87 Name: 2,4-DINITROPHENOL | |
88 Synonym: 2,4-DINITROPHENOL | |
89 DB#: JP000002 | |
90 InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N | |
91 MW: 184.01202122799998 | |
92 Formula: C6H4N2O5 | |
93 PrecursorMZ: 0 | |
94 Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" | |
95 Num Peaks: 64 | |
96 51 27.22 | |
97 52 19.9 | |
98 53 61.8 | |
99 54 6.76 | |
100 55 13.95 | |
101 56 3.86 | |
102 57 11.52 | |
103 60 6.43 | |
104 61 13.38 | |
105 62 36.19 | |
106 63 61.37 | |
107 64 26.2 | |
108 65 6.74 | |
109 66 5.1 | |
110 67 7.43 | |
111 68 10.32 | |
112 69 29.16 | |
113 70 5.53 | |
114 71 6.11 | |
115 73 4.14 | |
116 74 3.92 | |
117 75 3.49 | |
118 76 4.33 | |
119 77 6.21 | |
120 78 5.1 | |
121 79 35.07 | |
122 80 9.85 | |
123 81 16 | |
124 82 5.37 | |
125 83 6.13 | |
126 84 2.96 | |
127 85 3 | |
128 90 12.01 | |
129 91 53.25 | |
130 92 28.32 | |
131 93 18.25 | |
132 94 3.51 | |
133 95 6.41 | |
134 96 5.43 | |
135 97 5.12 | |
136 98 2.43 | |
137 105 3.76 | |
138 106 6.35 | |
139 107 38.97 | |
140 108 7.11 | |
141 109 3.98 | |
142 111 2.63 | |
143 120 2.12 | |
144 121 4.45 | |
145 122 4 | |
146 123 3.14 | |
147 126 2.12 | |
148 136 2.77 | |
149 137 3.14 | |
150 138 3.55 | |
151 149 4.12 | |
152 153 4.02 | |
153 154 39.3 | |
154 155 3.16 | |
155 168 3.29 | |
156 183 3.26 | |
157 184 99.99 | |
158 185 8.17 | |
159 186 1.34 | |
160 | |
161 | |
162 Name: 3,4-DICHLOROPHENOL | |
163 Synonym: 3,4-DICHLOROPHENOL | |
164 DB#: JP000003 | |
165 InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N | |
166 MW: 161.963920108 | |
167 Formula: C6H4Cl2O | |
168 PrecursorMZ: 0 | |
169 Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N" | |
170 Num Peaks: 36 | |
171 51 2.25 | |
172 53 6.4 | |
173 60 4.13 | |
174 61 9.78 | |
175 62 20.36 | |
176 63 32.41 | |
177 64 5.58 | |
178 71 2.16 | |
179 72 8.31 | |
180 73 13.57 | |
181 74 6.23 | |
182 75 5.23 | |
183 81 8.28 | |
184 82 5.27 | |
185 83 2.81 | |
186 91 2.06 | |
187 97 6.25 | |
188 98 25.55 | |
189 99 33.74 | |
190 100 9.84 | |
191 101 12.32 | |
192 107 2.31 | |
193 109 2.08 | |
194 126 7.67 | |
195 127 3.67 | |
196 128 2.81 | |
197 133 5.09 | |
198 134 7.44 | |
199 135 3.61 | |
200 136 4.75 | |
201 161 3.6 | |
202 162 99.99 | |
203 163 8.7 | |
204 164 62.28 | |
205 165 4.54 | |
206 166 9.78 | |
207 | |
208 | |
209 Name: 2,5-DICHLOROPHENOL | |
210 Synonym: 2,5-DICHLOROPHENOL | |
211 DB#: JP000004 | |
212 InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N | |
213 MW: 161.963920108 | |
214 Formula: C6H4Cl2O | |
215 PrecursorMZ: 0 | |
216 Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" | |
217 Num Peaks: 44 | |
218 51 5.05 | |
219 52 2.29 | |
220 53 22.87 | |
221 59 3.69 | |
222 60 16.58 | |
223 61 33.26 | |
224 62 62.1 | |
225 63 99.99 | |
226 64 11.61 | |
227 65 2.73 | |
228 66 4.11 | |
229 71 2.98 | |
230 72 12.03 | |
231 73 32.28 | |
232 74 12.69 | |
233 75 11.42 | |
234 81 6.65 | |
235 82 4.64 | |
236 83 3.82 | |
237 84 3.02 | |
238 85 2.81 | |
239 87 2.86 | |
240 89 2.17 | |
241 90 2.05 | |
242 91 6.28 | |
243 96 3.57 | |
244 97 15.64 | |
245 98 39 | |
246 99 33.72 | |
247 100 13.84 | |
248 101 10.87 | |
249 126 9.01 | |
250 127 3.11 | |
251 128 3.25 | |
252 133 6.28 | |
253 134 4.28 | |
254 135 4.21 | |
255 136 2.59 | |
256 161 11.74 | |
257 162 89.04 | |
258 163 12.37 | |
259 164 52.89 | |
260 165 4.62 | |
261 166 8.78 | |
262 | |
263 | |
264 Name: 2,6-DICHLOROPHENOL | |
265 Synonym: 2,6-DICHLOROPHENOL | |
266 DB#: JP000005 | |
267 InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N | |
268 MW: 161.963920108 | |
269 Formula: C6H4Cl2O | |
270 PrecursorMZ: 0 | |
271 Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" | |
272 Num Peaks: 33 | |
273 53 7.25 | |
274 60 3 | |
275 61 8.88 | |
276 62 17.84 | |
277 63 70.92 | |
278 64 8.02 | |
279 65 2.01 | |
280 72 5.48 | |
281 73 12.35 | |
282 74 4.63 | |
283 75 4.81 | |
284 81 6.73 | |
285 82 4.37 | |
286 83 2.09 | |
287 91 3.83 | |
288 97 7.27 | |
289 98 34.04 | |
290 99 15.04 | |
291 100 13.17 | |
292 101 4.37 | |
293 107 2.61 | |
294 125 2.01 | |
295 126 33.42 | |
296 127 3.34 | |
297 128 11.41 | |
298 133 3.34 | |
299 135 2.17 | |
300 161 2.35 | |
301 162 99.99 | |
302 163 8.23 | |
303 164 63.43 | |
304 165 4.35 | |
305 166 9.91 | |
306 | |
307 | |
308 Name: 2,3-DICHLOROPHENOL | |
309 Synonym: 2,3-DICHLOROPHENOL | |
310 DB#: JP000006 | |
311 InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N | |
312 MW: 161.963920108 | |
313 Formula: C6H4Cl2O | |
314 PrecursorMZ: 0 | |
315 Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N" | |
316 Num Peaks: 42 | |
317 51 4.43 | |
318 53 10.39 | |
319 60 9.21 | |
320 61 24.93 | |
321 62 43.19 | |
322 63 99.99 | |
323 64 12.57 | |
324 65 4.81 | |
325 66 3.39 | |
326 71 3.67 | |
327 72 15.34 | |
328 73 25.07 | |
329 74 11.84 | |
330 75 8.79 | |
331 81 4.78 | |
332 82 3.25 | |
333 83 2.63 | |
334 84 3.87 | |
335 85 2.49 | |
336 87 5.09 | |
337 89 2.21 | |
338 91 6.02 | |
339 96 3.11 | |
340 97 12.05 | |
341 98 35.88 | |
342 99 22.09 | |
343 100 13.5 | |
344 101 6.26 | |
345 107 3.33 | |
346 109 2.73 | |
347 125 3.11 | |
348 126 59.16 | |
349 127 5.61 | |
350 128 19.32 | |
351 133 5.33 | |
352 135 2.84 | |
353 161 2.52 | |
354 162 68.96 | |
355 163 6.51 | |
356 164 51.64 | |
357 165 2.9 | |
358 166 7.58 | |
359 | |
360 | |
361 Name: 2,4-DICHLOROPHENOL | |
362 Synonym: 2,4-DICHLOROPHENOL | |
363 DB#: JP000007 | |
364 InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N | |
365 MW: 161.963920108 | |
366 Formula: C6H4Cl2O | |
367 PrecursorMZ: 0 | |
368 Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" | |
369 Num Peaks: 37 | |
370 51 3.07 | |
371 53 12.34 | |
372 60 6.21 | |
373 61 19.31 | |
374 62 35.08 | |
375 63 99.99 | |
376 64 10.24 | |
377 66 2.25 | |
378 71 3.05 | |
379 72 10.59 | |
380 73 19.52 | |
381 74 8.59 | |
382 75 6.44 | |
383 81 6.82 | |
384 82 4.45 | |
385 83 2.77 | |
386 84 2.03 | |
387 91 2.34 | |
388 96 3.78 | |
389 97 31.79 | |
390 98 38.03 | |
391 99 21.59 | |
392 100 13.06 | |
393 101 4.67 | |
394 125 4.82 | |
395 126 20.32 | |
396 127 3.76 | |
397 128 7.38 | |
398 133 4.02 | |
399 134 2.72 | |
400 135 2.64 | |
401 161 19.22 | |
402 162 94.19 | |
403 163 15.34 | |
404 164 55.32 | |
405 165 5.54 | |
406 166 9.19 | |
407 | |
408 | |
409 Name: 3,5-DICHLOROPHENOL | |
410 Synonym: 3,5-DICHLOROPHENOL | |
411 DB#: JP000008 | |
412 InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N | |
413 MW: 161.963920108 | |
414 Formula: C6H4Cl2O | |
415 PrecursorMZ: 0 | |
416 Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N" | |
417 Num Peaks: 32 | |
418 51 1.24 | |
419 53 4.19 | |
420 60 3.61 | |
421 61 8.59 | |
422 62 16.38 | |
423 63 31.53 | |
424 64 4.94 | |
425 72 4.88 | |
426 73 10.01 | |
427 74 4.53 | |
428 75 3.92 | |
429 81 6.85 | |
430 82 4.37 | |
431 83 2.46 | |
432 97 7.3 | |
433 98 27.86 | |
434 99 28.43 | |
435 100 10.31 | |
436 101 9.88 | |
437 126 8.1 | |
438 127 4.51 | |
439 128 3.3 | |
440 133 4.08 | |
441 134 6.58 | |
442 135 2.96 | |
443 136 4.15 | |
444 161 3.31 | |
445 162 99.99 | |
446 163 8.57 | |
447 164 60.06 | |
448 165 4.43 | |
449 166 9.68 | |
450 | |
451 | |
452 Name: 2,4,5-TRICHLOROPHENOL | |
453 Synonym: 2,4,5-TRICHLOROPHENOL | |
454 DB#: JP000009 | |
455 InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N | |
456 MW: 195.924947756 | |
457 Formula: C6H3Cl3O | |
458 PrecursorMZ: 0 | |
459 Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" | |
460 Num Peaks: 65 | |
461 51 2.58 | |
462 53 14.73 | |
463 59 2.03 | |
464 60 12.75 | |
465 61 30.62 | |
466 62 36.79 | |
467 63 19.11 | |
468 64 2.15 | |
469 65 5.23 | |
470 66 13.42 | |
471 67 7.46 | |
472 69 2.46 | |
473 71 6.55 | |
474 72 13.85 | |
475 73 16.02 | |
476 74 7.55 | |
477 75 4.47 | |
478 79 2.34 | |
479 80 8.06 | |
480 81 5.21 | |
481 82 3.22 | |
482 83 7.1 | |
483 84 6.05 | |
484 85 6.38 | |
485 86 2.53 | |
486 87 3.44 | |
487 89 1.93 | |
488 95 3.8 | |
489 96 33.63 | |
490 97 67.27 | |
491 98 25.02 | |
492 99 31.7 | |
493 100 5.86 | |
494 106 2.03 | |
495 107 8.66 | |
496 108 3.94 | |
497 109 6.55 | |
498 131 12.51 | |
499 132 48.06 | |
500 133 32 | |
501 134 33.42 | |
502 135 18.37 | |
503 136 6.55 | |
504 137 2.96 | |
505 149 6.48 | |
506 151 3.39 | |
507 160 10.69 | |
508 161 4.76 | |
509 162 10.76 | |
510 163 3.58 | |
511 164 3.61 | |
512 167 4.06 | |
513 169 3.89 | |
514 177 4.76 | |
515 179 2.94 | |
516 192 6.69 | |
517 194 4.64 | |
518 195 6.79 | |
519 196 99.99 | |
520 197 11.45 | |
521 198 92.58 | |
522 199 7.82 | |
523 200 29.54 | |
524 201 2.08 | |
525 202 3.15 | |
526 | |
527 | |
528 Name: 2,4,6-TRICHLOROPHENOL | |
529 Synonym: 2,4,6-TRICHLOROPHENOL | |
530 DB#: JP000010 | |
531 InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N | |
532 MW: 195.924947756 | |
533 Formula: C6H3Cl3O | |
534 PrecursorMZ: 0 | |
535 Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" | |
536 Num Peaks: 66 | |
537 53 14.63 | |
538 55 2.49 | |
539 57 2.2 | |
540 60 12.21 | |
541 61 32.06 | |
542 62 42.22 | |
543 63 36.9 | |
544 64 4.32 | |
545 65 8.43 | |
546 66 23 | |
547 67 12.65 | |
548 68 2.71 | |
549 71 6.78 | |
550 72 13.68 | |
551 73 17.64 | |
552 74 8.84 | |
553 75 5.57 | |
554 80 9.94 | |
555 81 8.84 | |
556 82 4.21 | |
557 83 8.62 | |
558 84 6.16 | |
559 85 5.83 | |
560 87 3.92 | |
561 89 2.2 | |
562 90 2.89 | |
563 91 2.09 | |
564 95 4.84 | |
565 96 34.11 | |
566 97 70.76 | |
567 98 39.72 | |
568 99 38.18 | |
569 100 10.63 | |
570 101 2.64 | |
571 106 2.45 | |
572 107 9.09 | |
573 108 3.77 | |
574 109 7.22 | |
575 111 2.23 | |
576 125 3.44 | |
577 126 8.91 | |
578 127 2.05 | |
579 128 3.52 | |
580 131 18.48 | |
581 132 57.96 | |
582 133 22.12 | |
583 134 40.71 | |
584 135 10.45 | |
585 136 7.81 | |
586 160 31.84 | |
587 161 5.2 | |
588 162 50.47 | |
589 163 5.2 | |
590 164 22.81 | |
591 166 5.57 | |
592 167 4.1 | |
593 168 2.56 | |
594 169 3.63 | |
595 195 3.59 | |
596 196 99.99 | |
597 197 9.68 | |
598 198 91.34 | |
599 199 7.07 | |
600 200 28.42 | |
601 201 2.09 | |
602 202 3.04 | |
603 |