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
//