ACCESSION: MSBNK-Osaka_Univ-OUF00273
RECORD_TITLE: Hypoxanthine; GC-EI-TOF; MS; n TMS; RT:695.675 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$NAME: Hypoxanthine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 68-94-0
CH$LINK: CHEBI 17368 464746
CH$LINK: CHEMSPIDER 768
CH$LINK: KEGG C00262
CH$LINK: PUBCHEM CID:790
CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045983

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$CHROMATOGRAPHY: RETENTION_INDEX 1811.161
AC$CHROMATOGRAPHY: RETENTION_TIME 695.675 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-014i-1790000000-ae93bf8bf07b30b65e1a
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  85 114 114
  86 62 62
  87 12 12
  89 6 6
  90 2 2
  91 3 3
  92 16 16
  93 16 16
  94 9 9
  95 54 54
  96 23 23
  97 22 22
  98 52 52
  99 62 62
  100 104 104
  101 18 18
  102 9 9
  103 7 7
  105 3 3
  106 3 3
  108 2 2
  109 7 7
  110 43 43
  111 93 93
  112 38 38
  113 9 9
  114 6 6
  115 8 8
  116 8 8
  117 13 13
  118 2 2
  119 12 12
  120 4 4
  121 3 3
  122 3 3
  123 44 44
  124 27 27
  125 118 118
  126 24 24
  127 7 7
  128 14 14
  129 1 1
  130 7 7
  131 72 72
  132 22 22
  133 25 25
  134 4 4
  136 12 12
  137 7 7
  138 40 40
  139 32 32
  141 4 4
  142 4 4
  143 8 8
  144 5 5
  147 87 87
  148 19 19
  149 10 10
  150 18 18
  151 8 8
  152 33 33
  153 22 22
  154 7 7
  155 1 1
  156 5 5
  157 7 7
  158 87 87
  159 16 16
  160 7 7
  163 6 6
  164 3 3
  165 29 29
  166 105 105
  167 17 17
  168 7 7
  170 5 5
  171 3 3
  172 103 103
  173 47 47
  174 4 4
  175 6 6
  177 14 14
  178 1 1
  179 6 6
  180 30 30
  181 94 94
  182 12 12
  183 9 9
  184 2 2
  185 4 4
  191 24 24
  192 27 27
  193 139 139
  194 20 20
  195 7 7
  197 5 5
  198 1 1
  205 2 2
  206 147 147
  207 93 93
  208 46 46
  209 5 5
  211 13 13
  212 6 6
  213 2 2
  220 1 1
  221 1 1
  222 18 18
  223 11 11
  224 10 10
  225 6 6
  235 9 9
  236 5 5
  237 3 3
  238 43 43
  239 25 25
  240 12 12
  247 2 2
  249 25 25
  250 6 6
  251 3 3
  252 2 2
  264 16 16
  265 999 999
  266 259 259
  267 108 108
  268 12 12
  271 1 1
  279 37 37
  280 333 333
  281 96 96
  282 36 36
  313 2 2
  340 1 1
  374 1 1
  410 1 1
  477 1 1
  499 1 1
//