MassBank Record: MSBNK-Osaka_Univ-OUF00490
ACCESSION: MSBNK-Osaka_Univ-OUF00490
RECORD_TITLE: Xanthosine; GC-EI-TOF; MS; n TMS; RT:992.744 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$NAME: Xanthosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H12N4O6
CH$EXACT_MASS: 284.07568
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N2)c(n3)C(=O)NC(=O)2
CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS
146-80-5
CH$LINK: CHEMSPIDER
1152
CH$LINK: PUBCHEM 1189
CH$LINK: INCHIKEY
UBORTCNDUKBEOP-UUOKFMHZSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 2656.784
AC$CHROMATOGRAPHY: RETENTION_TIME 992.744 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0032-0963000000-08e48347b76242e521e6
PK$NUM_PEAK: 339
PK$PEAK: m/z int. rel.int.
85 41 41
86 33 33
87 35 35
88 12 12
89 67 67
90 8 8
91 6 6
92 6 6
93 5 5
94 6 6
95 13 13
96 7 7
97 30 30
98 19 19
99 52 52
100 148 148
101 118 118
102 36 36
103 585 585
104 58 58
105 36 36
106 5 5
107 5 5
108 3 3
109 8 8
110 8 8
111 42 42
112 14 14
113 57 57
114 16 16
115 121 121
116 63 63
117 155 155
118 22 22
119 29 29
120 6 6
121 4 4
122 4 4
123 6 6
124 8 8
125 13 13
126 18 18
127 31 31
128 15 15
129 194 194
130 33 33
131 184 184
132 45 45
133 213 213
134 35 35
135 28 28
136 8 8
137 6 6
138 12 12
139 8 8
140 11 11
141 25 25
142 33 33
143 89 89
144 34 34
145 38 38
146 19 19
147 999 999
148 161 161
149 114 114
150 16 16
151 10 10
152 8 8
153 21 21
154 7 7
155 12 12
156 13 13
157 52 52
158 69 69
159 23 23
160 11 11
161 8 8
162 2 2
163 7 7
164 8 8
165 7 7
166 23 23
167 9 9
168 10 10
169 118 118
170 23 23
171 22 22
172 15 15
173 15 15
174 18 18
175 10 10
176 5 5
177 8 8
178 6 6
179 5 5
180 8 8
181 8 8
182 6 6
183 6 6
184 6 6
185 7 7
186 4 4
187 6 6
188 6 6
189 40 40
190 13 13
191 25 25
192 10 10
193 9 9
194 9 9
195 5 5
196 3 3
197 5 5
198 4 4
199 4 4
200 2 2
201 5 5
202 3 3
203 9 9
204 14 14
205 10 10
206 12 12
207 34 34
208 14 14
209 32 32
210 9 9
211 7 7
212 3 3
213 1 1
214 2 2
215 17 17
216 7 7
217 336 336
218 77 77
219 41 41
220 11 11
221 11 11
222 11 11
223 14 14
224 9 9
225 6 6
226 2 2
227 2 2
228 2 2
229 14 14
230 569 569
231 141 141
232 64 64
233 15 15
234 9 9
235 7 7
236 5 5
237 18 18
238 17 17
239 9 9
240 6 6
241 3 3
242 2 2
243 158 158
244 47 47
245 486 486
246 114 114
247 51 51
248 11 11
249 6 6
250 4 4
251 6 6
252 10 10
253 5 5
254 5 5
255 2 2
256 2 2
257 15 15
258 42 42
259 108 108
260 31 31
261 14 14
262 3 3
263 3 3
264 4 4
265 46 46
266 20 20
267 10 10
268 4 4
269 3 3
270 1 1
271 1 1
273 1 1
275 1 1
276 1 1
277 4 4
278 4 4
279 22 22
280 18 18
281 217 217
282 80 80
283 42 42
284 12 12
285 4 4
286 1 1
287 1 1
288 1 1
289 2 2
291 4 4
292 4 4
293 6 6
294 11 11
295 57 57
296 41 41
297 171 171
298 50 50
299 21 21
300 5 5
301 3 3
302 2 2
303 1 1
304 2 2
305 3 3
306 2 2
307 8 8
308 5 5
309 12 12
310 8 8
311 4 4
312 2 2
313 1 1
314 1 1
316 1 1
317 1 1
318 2 2
319 5 5
320 6 6
321 17 17
322 9 9
323 9 9
324 22 22
325 658 658
326 194 194
327 77 77
328 16 16
329 4 4
330 1 1
331 2 2
332 1 1
333 4 4
334 2 2
335 4 4
336 6 6
337 6 6
338 4 4
339 5 5
340 2 2
341 1 1
347 3 3
348 35 35
349 14 14
350 8 8
351 5 5
352 5 5
353 30 30
354 19 19
355 11 11
356 4 4
357 2 2
362 1 1
363 1 1
364 1 1
365 2 2
366 2 2
367 16 16
368 57 57
369 220 220
370 93 93
371 43 43
372 13 13
373 4 4
374 1 1
375 2 2
376 2 2
377 1 1
380 1 1
381 3 3
382 3 3
383 2 2
384 2 2
385 1 1
393 1 1
394 3 3
395 21 21
396 12 12
397 10 10
398 6 6
399 3 3
400 2 2
409 4 4
410 11 11
411 47 47
412 23 23
413 11 11
414 4 4
415 1 1
422 2 2
423 12 12
424 8 8
425 6 6
426 14 14
427 9 9
428 4 4
429 1 1
430 1 1
435 1 1
436 1 1
437 1 1
438 1 1
439 1 1
440 1 1
442 1 1
443 1 1
449 3 3
450 1 1
451 4 4
452 2 2
459 1 1
464 3 3
465 5 5
466 3 3
467 2 2
468 1 1
481 1 1
482 3 3
483 8 8
484 6 6
485 4 4
486 2 2
487 1 1
488 1 1
497 1 1
498 2 2
499 1 1
//
system version 2.2.8-SNAPSHOT