ACCESSION: MSBNK-Osaka_Univ-OUF00096
RECORD_TITLE: Adenine; GC-EI-TOF; MS; n TMS; RT:722.309 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$NAME: Adenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₅N₅
CH$EXACT_MASS: 135.05450
CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 73-24-5
CH$LINK: CHEBI 16708
CH$LINK: CHEMSPIDER 185
CH$LINK: KEGG C00147 D00034
CH$LINK: PUBCHEM CID:190
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022557

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$CHROMATOGRAPHY: RETENTION_INDEX 1875.340
AC$CHROMATOGRAPHY: RETENTION_TIME 722.309 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03di-2690000000-6dc072eb8483a2c38e18
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  85 143 143
  86 43 43
  87 11 11
  88 8 8
  89 13 13
  90 2 2
  91 1 1
  92 10 10
  93 15 15
  94 8 8
  95 30 30
  96 20 20
  97 20 20
  98 30 30
  99 133 133
  100 95 95
  101 37 37
  102 9 9
  103 4 4
  104 4 4
  107 9 9
  108 9 9
  109 12 12
  110 19 19
  111 93 93
  112 17 17
  113 15 15
  114 7 7
  115 2 2
  116 9 9
  117 1 1
  119 11 11
  120 5 5
  121 5 5
  122 14 14
  123 30 30
  124 16 16
  125 27 27
  126 11 11
  127 4 4
  128 1 1
  129 1 1
  130 26 26
  131 4 4
  132 6 6
  133 1 1
  134 4 4
  135 25 25
  136 11 11
  137 28 28
  138 30 30
  139 12 12
  140 8 8
  141 10 10
  142 2 2
  143 1 1
  144 1 1
  147 2 2
  148 1 1
  149 17 17
  150 14 14
  151 15 15
  152 17 17
  153 6 6
  154 5 5
  155 6 6
  156 3 3
  157 10 10
  158 2 2
  161 1 1
  162 13 13
  163 3 3
  164 34 34
  165 97 97
  166 24 24
  167 14 14
  168 11 11
  169 2 2
  170 2 2
  171 6 6
  172 1 1
  173 1 1
  175 2 2
  176 33 33
  177 10 10
  178 8 8
  179 23 23
  180 29 29
  181 7 7
  182 7 7
  183 10 10
  184 3 3
  185 1 1
  186 1 1
  190 4 4
  191 33 33
  192 237 237
  193 40 40
  194 21 21
  195 4 4
  196 5 5
  197 2 2
  204 3 3
  205 2 2
  206 57 57
  207 27 27
  208 9 9
  209 3 3
  210 5 5
  211 3 3
  213 9 9
  214 20 20
  215 2 2
  221 13 13
  222 13 13
  223 6 6
  224 2 2
  234 8 8
  235 5 5
  236 5 5
  237 31 31
  238 20 20
  239 5 5
  240 1 1
  241 1 1
  248 19 19
  249 7 7
  250 4 4
  251 4 4
  252 1 1
  262 4 4
  263 20 20
  264 999 999
  265 260 260
  266 99 99
  267 18 18
  268 3 3
  270 1 1
  271 1 1
  273 1 1
  274 1 1
  275 1 1
  278 29 29
  279 208 208
  280 57 57
  281 23 23
  282 3 3
  286 1 1
  290 1 1
  337 1 1
  452 1 1
  477 1 1
//