MassBank Record: OUF00489



 Xanthine; GC-EI-TOF; MS; n TMS; RT:777.894 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00489
RECORD_TITLE: Xanthine; GC-EI-TOF; MS; n TMS; RT:777.894 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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$LINK: PUBCHEM 1188 CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2015.653 AC$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 //