ACCESSION: MSBNK-Osaka_Univ-OUF00260
RECORD_TITLE: Guanine; GC-EI-TOF; MS; n TMS; RT:819.444 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$NAME: Guanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₅N₅O
CH$EXACT_MASS: 151.04941
CH$SMILES: C1=NC2=C(N1)C(=O)N=C(N2)N
CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 73-40-5
CH$LINK: CHEBI 16235
CH$LINK: CHEMSPIDER 744
CH$LINK: KEGG C00242
CH$LINK: PUBCHEM CID:135398634
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9052476

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$CHROMATOGRAPHY: RETENTION_INDEX 2127.049
AC$CHROMATOGRAPHY: RETENTION_TIME 819.444 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-1938000000-e15e09f2007f35659bb9
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  85 72 72
  86 44 44
  87 21 21
  88 7 7
  89 7 7
  90 1 1
  92 2 2
  93 7 7
  94 1 1
  95 11 11
  96 6 6
  97 10 10
  98 60 60
  99 254 254
  100 159 159
  101 37 37
  102 24 24
  103 22 22
  105 11 11
  107 5 5
  108 5 5
  109 1 1
  110 23 23
  111 53 53
  112 17 17
  113 29 29
  114 10 10
  115 37 37
  116 22 22
  117 29 29
  118 9 9
  119 6 6
  120 1 1
  122 3 3
  123 9 9
  124 21 21
  125 27 27
  126 19 19
  127 14 14
  128 24 24
  129 9 9
  130 62 62
  131 140 140
  132 79 79
  133 48 48
  134 12 12
  135 1 1
  136 10 10
  137 6 6
  138 14 14
  139 17 17
  140 18 18
  141 45 45
  142 29 29
  143 23 23
  144 14 14
  145 2 2
  146 2 2
  147 331 331
  148 58 58
  149 37 37
  150 7 7
  151 11 11
  152 19 19
  153 17 17
  154 12 12
  155 26 26
  156 24 24
  157 51 51
  158 117 117
  159 29 29
  160 9 9
  161 4 4
  163 1 1
  164 5 5
  165 7 7
  166 49 49
  167 21 21
  168 26 26
  169 45 45
  170 12 12
  171 94 94
  172 28 28
  173 42 42
  174 12 12
  176 4 4
  178 3 3
  179 6 6
  180 67 67
  181 28 28
  182 24 24
  183 3 3
  184 4 4
  185 2 2
  187 6 6
  188 1 1
  189 7 7
  190 34 34
  193 3 3
  194 3 3
  195 3 3
  196 8 8
  197 15 15
  198 22 22
  199 9 9
  200 3 3
  201 3 3
  204 4 4
  205 9 9
  206 4 4
  207 9 9
  208 7 7
  209 3 3
  210 6 6
  211 10 10
  212 4 4
  215 4 4
  216 1 1
  219 3 3
  220 2 2
  221 10 10
  222 17 17
  223 15 15
  224 6 6
  225 3 3
  226 1 1
  229 2 2
  232 1 1
  234 5 5
  235 6 6
  236 3 3
  237 21 21
  238 79 79
  239 35 35
  240 18 18
  242 1 1
  248 3 3
  249 3 3
  250 1 1
  252 10 10
  253 9 9
  254 7 7
  256 2 2
  262 40 40
  263 15 15
  264 158 158
  265 40 40
  266 23 23
  267 12 12
  268 5 5
  272 1 1
  277 9 9
  278 58 58
  279 40 40
  280 54 54
  281 19 19
  282 1 1
  286 1 1
  287 3 3
  290 1 1
  291 3 3
  292 4 4
  293 34 34
  294 43 43
  295 22 22
  296 8 8
  300 1 1
  301 1 1
  303 1 1
  305 5 5
  306 1 1
  309 2 2
  310 3 3
  311 3 3
  313 1 1
  316 3 3
  319 1 1
  320 1 1
  322 3 3
  323 2 2
  324 1 1
  327 1 1
  330 1 1
  334 1 1
  336 24 24
  337 9 9
  338 2 2
  343 3 3
  344 1 1
  345 1 1
  346 2 2
  348 3 3
  350 14 14
  351 61 61
  352 999 999
  353 407 407
  354 182 182
  355 51 51
  356 12 12
  357 3 3
  358 3 3
  359 1 1
  365 4 4
  366 25 25
  367 275 275
  368 96 96
  369 50 50
  370 15 15
  371 2 2
  375 3 3
  378 3 3
  380 1 1
  381 2 2
  384 2 2
  388 1 1
  393 3 3
  395 1 1
  396 3 3
  397 1 1
  398 1 1
  402 2 2
  404 1 1
  413 1 1
  415 1 1
  427 2 2
  431 2 2
  432 1 1
  436 3 3
  438 3 3
  443 1 1
  452 1 1
  460 1 1
  468 4 4
  474 1 1
  476 1 1
  479 5 5
  483 3 3
  488 2 2
  490 1 1
  500 1 1
//