MassBank Record: MSBNK-Osaka_Univ-OUF00489
ACCESSION: MSBNK-Osaka_Univ-OUF00489
RECORD_TITLE: Xanthine; GC-EI-TOF; MS; n TMS; RT:777.894 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$NAME: Xanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H4N4O2
CH$EXACT_MASS: 152.03343
CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS
69-89-6
CH$LINK: CHEBI
17712 48517
CH$LINK: CHEMSPIDER
1151
CH$LINK: KEGG
C00385
CH$LINK: PUBCHEM
CID:1188
CH$LINK: INCHIKEY
LRFVTYWOQMYALW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4035120
AC$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 2015.653
AC$CHROMATOGRAPHY: RETENTION_TIME 777.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0f6t-0924000000-9b80e0a2a60c73ca0180
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
85 35 35
86 63 63
87 18 18
89 2 2
95 6 6
97 2 2
98 33 33
99 48 48
100 297 297
101 38 38
102 21 21
103 30 30
105 13 13
111 28 28
112 5 5
113 10 10
114 1 1
115 31 31
116 6 6
117 47 47
118 1 1
119 7 7
125 14 14
126 7 7
127 3 3
128 14 14
129 3 3
130 27 27
131 221 221
132 64 64
133 115 115
134 16 16
139 6 6
140 10 10
141 5 5
142 18 18
143 5 5
144 20 20
145 4 4
147 999 999
148 161 161
149 92 92
150 9 9
151 3 3
152 3 3
156 6 6
157 28 28
158 159 159
159 29 29
160 10 10
164 6 6
166 5 5
169 15 15
170 8 8
171 14 14
172 16 16
173 7 7
174 18 18
177 3 3
181 3 3
182 3 3
196 4 4
197 9 9
198 3 3
205 9 9
206 3 3
207 1 1
208 5 5
212 7 7
219 1 1
221 5 5
222 15 15
224 2 2
228 5 5
236 18 18
237 10 10
238 39 39
239 2 2
246 1 1
251 5 5
252 8 8
256 2 2
264 5 5
265 91 91
266 10 10
278 44 44
279 155 155
280 61 61
281 45 45
282 2 2
293 8 8
294 195 195
295 92 92
296 27 27
297 4 4
312 3 3
337 7 7
338 1 1
339 2 2
352 42 42
353 589 589
354 243 243
355 112 112
356 32 32
357 2 2
358 1 1
367 33 33
368 232 232
369 100 100
370 33 33
371 6 6
399 2 2
418 2 2
427 2 2
462 1 1
464 2 2
498 1 1
//
system version 2.2.8-SNAPSHOT