MassBank Record: MSBNK-Osaka_Univ-OUF00485
ACCESSION: MSBNK-Osaka_Univ-OUF00485
RECORD_TITLE: Uric acid; GC-EI-TOF; MS; n TMS; RT:805.093 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: Uric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O3
CH$EXACT_MASS: 168.02834
CH$SMILES: O=C(N1)NC(N2)=C(NC(=O)2)C(=O)1
CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CH$LINK: CAS
69-93-2
CH$LINK: CHEBI
149476 17775 46811 46814 46817 46823
CH$LINK: CHEMSPIDER
1142
CH$LINK: KEGG
C00366
CH$LINK: PUBCHEM
CID:1175
CH$LINK: INCHIKEY
LEHOTFFKMJEONL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3042508
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2087.798
AC$CHROMATOGRAPHY: RETENTION_TIME 805.093 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0537-0913400000-bd24364053510c462ade
PK$NUM_PEAK: 342
PK$PEAK: m/z int. rel.int.
85 49 49
86 101 101
87 44 44
88 11 11
89 11 11
90 2 2
91 2 2
92 5 5
93 8 8
94 4 4
95 7 7
96 7 7
97 10 10
98 48 48
99 56 56
100 546 546
101 70 70
102 41 41
103 38 38
104 7 7
105 19 19
106 2 2
107 3 3
108 2 2
109 3 3
110 13 13
111 30 30
112 13 13
113 27 27
114 32 32
115 51 51
116 29 29
117 82 82
118 17 17
119 19 19
120 4 4
121 3 3
122 3 3
123 3 3
124 12 12
125 23 23
126 14 14
127 27 27
128 20 20
129 19 19
130 72 72
131 296 296
132 78 78
133 132 132
134 21 21
135 12 12
136 3 3
137 5 5
138 4 4
139 10 10
140 12 12
141 87 87
142 36 36
143 22 22
144 30 30
145 19 19
146 12 12
147 999 999
148 166 166
149 87 87
150 13 13
151 11 11
152 10 10
153 9 9
154 9 9
155 25 25
156 30 30
157 51 51
158 127 127
159 31 31
160 37 37
161 9 9
162 4 4
164 2 2
165 2 2
166 4 4
167 14 14
168 17 17
169 27 27
170 17 17
171 97 97
172 141 141
173 40 40
174 91 91
175 17 17
176 10 10
177 3 3
178 4 4
179 5 5
180 6 6
181 12 12
182 22 22
183 26 26
184 26 26
185 26 26
186 11 11
187 9 9
188 30 30
189 15 15
190 11 11
191 7 7
192 3 3
193 3 3
194 5 5
195 18 18
196 9 9
197 18 18
198 24 24
199 55 55
200 14 14
201 9 9
202 4 4
203 3 3
204 15 15
205 11 11
206 5 5
207 6 6
208 6 6
209 8 8
210 10 10
211 13 13
212 9 9
213 15 15
214 7 7
215 12 12
216 5 5
217 4 4
218 2 2
219 3 3
220 3 3
221 8 8
222 9 9
223 5 5
224 20 20
225 14 14
226 9 9
227 7 7
228 5 5
229 7 7
230 7 7
231 7 7
232 10 10
233 3 3
234 2 2
235 2 2
236 5 5
237 3 3
238 13 13
239 7 7
240 15 15
241 7 7
242 8 8
243 4 4
244 4 4
245 20 20
246 8 8
247 3 3
248 2 2
249 3 3
250 3 3
251 8 8
252 23 23
253 14 14
254 13 13
255 6 6
256 7 7
257 3 3
258 2 2
259 2 2
260 1 1
261 1 1
262 1 1
263 2 2
264 1 1
265 5 5
266 7 7
267 14 14
268 13 13
269 7 7
270 5 5
271 2 2
272 1 1
273 2 2
276 1 1
277 3 3
278 3 3
279 17 17
280 9 9
281 12 12
282 6 6
283 4 4
284 7 7
285 3 3
286 3 3
287 1 1
288 1 1
291 3 3
292 4 4
293 16 16
294 23 23
295 21 21
296 12 12
297 7 7
298 7 7
299 4 4
300 2 2
301 1 1
302 1 1
306 1 1
307 2 2
308 11 11
309 12 12
310 14 14
311 13 13
312 8 8
313 5 5
314 3 3
315 2 2
316 1 1
317 1 1
318 1 1
321 1 1
322 1 1
323 4 4
324 10 10
325 14 14
326 37 37
327 21 21
328 21 21
329 9 9
330 3 3
331 1 1
334 1 1
335 1 1
337 4 4
338 4 4
339 7 7
340 7 7
341 12 12
342 7 7
343 3 3
344 2 2
349 1 1
350 2 2
351 22 22
352 22 22
353 80 80
354 41 41
355 20 20
356 8 8
357 2 2
358 2 2
359 2 2
361 1 1
362 1 1
364 2 2
365 7 7
366 28 28
367 156 156
368 158 158
369 93 93
370 41 41
371 16 16
372 6 6
373 3 3
374 3 3
375 3 3
376 4 4
377 3 3
378 3 3
379 3 3
380 3 3
381 15 15
382 193 193
383 176 176
384 98 98
385 48 48
386 17 17
387 6 6
388 2 2
396 1 1
397 1 1
398 1 1
399 2 2
400 3 3
401 4 4
402 2 2
403 1 1
409 1 1
410 1 1
411 3 3
412 3 3
413 5 5
414 5 5
415 4 4
416 3 3
417 2 2
418 1 1
420 1 1
423 1 1
424 2 2
425 9 9
426 10 10
427 6 6
428 3 3
429 2 2
430 1 1
431 1 1
433 1 1
435 1 1
436 1 1
437 1 1
438 3 3
439 10 10
440 64 64
441 544 544
442 433 433
443 211 211
444 83 83
445 26 26
446 10 10
447 5 5
448 5 5
449 4 4
450 5 5
451 5 5
452 4 4
453 4 4
454 7 7
455 64 64
456 409 409
457 278 278
458 141 141
459 52 52
460 17 17
461 4 4
462 1 1
//
system version 2.2.8-SNAPSHOT