ACCESSION: MSBNK-Osaka_Univ-OUF00490
RECORD_TITLE: Xanthosine; GC-EI-TOF; MS; n TMS; RT:992.744 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$NAME: Xanthosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₄O₆
CH$EXACT_MASS: 284.07568
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N2)c(n3)C(=O)NC(=O)2
CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 146-80-5
CH$LINK: CHEMSPIDER 1152
CH$LINK: PUBCHEM 1189
CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-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$CHROMATOGRAPHY: RETENTION_INDEX 2656.784
AC$CHROMATOGRAPHY: RETENTION_TIME 992.744 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0032-0963000000-08e48347b76242e521e6
PK$NUM_PEAK: 339
PK$PEAK: m/z int. rel.int.
  85 41 41
  86 33 33
  87 35 35
  88 12 12
  89 67 67
  90 8 8
  91 6 6
  92 6 6
  93 5 5
  94 6 6
  95 13 13
  96 7 7
  97 30 30
  98 19 19
  99 52 52
  100 148 148
  101 118 118
  102 36 36
  103 585 585
  104 58 58
  105 36 36
  106 5 5
  107 5 5
  108 3 3
  109 8 8
  110 8 8
  111 42 42
  112 14 14
  113 57 57
  114 16 16
  115 121 121
  116 63 63
  117 155 155
  118 22 22
  119 29 29
  120 6 6
  121 4 4
  122 4 4
  123 6 6
  124 8 8
  125 13 13
  126 18 18
  127 31 31
  128 15 15
  129 194 194
  130 33 33
  131 184 184
  132 45 45
  133 213 213
  134 35 35
  135 28 28
  136 8 8
  137 6 6
  138 12 12
  139 8 8
  140 11 11
  141 25 25
  142 33 33
  143 89 89
  144 34 34
  145 38 38
  146 19 19
  147 999 999
  148 161 161
  149 114 114
  150 16 16
  151 10 10
  152 8 8
  153 21 21
  154 7 7
  155 12 12
  156 13 13
  157 52 52
  158 69 69
  159 23 23
  160 11 11
  161 8 8
  162 2 2
  163 7 7
  164 8 8
  165 7 7
  166 23 23
  167 9 9
  168 10 10
  169 118 118
  170 23 23
  171 22 22
  172 15 15
  173 15 15
  174 18 18
  175 10 10
  176 5 5
  177 8 8
  178 6 6
  179 5 5
  180 8 8
  181 8 8
  182 6 6
  183 6 6
  184 6 6
  185 7 7
  186 4 4
  187 6 6
  188 6 6
  189 40 40
  190 13 13
  191 25 25
  192 10 10
  193 9 9
  194 9 9
  195 5 5
  196 3 3
  197 5 5
  198 4 4
  199 4 4
  200 2 2
  201 5 5
  202 3 3
  203 9 9
  204 14 14
  205 10 10
  206 12 12
  207 34 34
  208 14 14
  209 32 32
  210 9 9
  211 7 7
  212 3 3
  213 1 1
  214 2 2
  215 17 17
  216 7 7
  217 336 336
  218 77 77
  219 41 41
  220 11 11
  221 11 11
  222 11 11
  223 14 14
  224 9 9
  225 6 6
  226 2 2
  227 2 2
  228 2 2
  229 14 14
  230 569 569
  231 141 141
  232 64 64
  233 15 15
  234 9 9
  235 7 7
  236 5 5
  237 18 18
  238 17 17
  239 9 9
  240 6 6
  241 3 3
  242 2 2
  243 158 158
  244 47 47
  245 486 486
  246 114 114
  247 51 51
  248 11 11
  249 6 6
  250 4 4
  251 6 6
  252 10 10
  253 5 5
  254 5 5
  255 2 2
  256 2 2
  257 15 15
  258 42 42
  259 108 108
  260 31 31
  261 14 14
  262 3 3
  263 3 3
  264 4 4
  265 46 46
  266 20 20
  267 10 10
  268 4 4
  269 3 3
  270 1 1
  271 1 1
  273 1 1
  275 1 1
  276 1 1
  277 4 4
  278 4 4
  279 22 22
  280 18 18
  281 217 217
  282 80 80
  283 42 42
  284 12 12
  285 4 4
  286 1 1
  287 1 1
  288 1 1
  289 2 2
  291 4 4
  292 4 4
  293 6 6
  294 11 11
  295 57 57
  296 41 41
  297 171 171
  298 50 50
  299 21 21
  300 5 5
  301 3 3
  302 2 2
  303 1 1
  304 2 2
  305 3 3
  306 2 2
  307 8 8
  308 5 5
  309 12 12
  310 8 8
  311 4 4
  312 2 2
  313 1 1
  314 1 1
  316 1 1
  317 1 1
  318 2 2
  319 5 5
  320 6 6
  321 17 17
  322 9 9
  323 9 9
  324 22 22
  325 658 658
  326 194 194
  327 77 77
  328 16 16
  329 4 4
  330 1 1
  331 2 2
  332 1 1
  333 4 4
  334 2 2
  335 4 4
  336 6 6
  337 6 6
  338 4 4
  339 5 5
  340 2 2
  341 1 1
  347 3 3
  348 35 35
  349 14 14
  350 8 8
  351 5 5
  352 5 5
  353 30 30
  354 19 19
  355 11 11
  356 4 4
  357 2 2
  362 1 1
  363 1 1
  364 1 1
  365 2 2
  366 2 2
  367 16 16
  368 57 57
  369 220 220
  370 93 93
  371 43 43
  372 13 13
  373 4 4
  374 1 1
  375 2 2
  376 2 2
  377 1 1
  380 1 1
  381 3 3
  382 3 3
  383 2 2
  384 2 2
  385 1 1
  393 1 1
  394 3 3
  395 21 21
  396 12 12
  397 10 10
  398 6 6
  399 3 3
  400 2 2
  409 4 4
  410 11 11
  411 47 47
  412 23 23
  413 11 11
  414 4 4
  415 1 1
  422 2 2
  423 12 12
  424 8 8
  425 6 6
  426 14 14
  427 9 9
  428 4 4
  429 1 1
  430 1 1
  435 1 1
  436 1 1
  437 1 1
  438 1 1
  439 1 1
  440 1 1
  442 1 1
  443 1 1
  449 3 3
  450 1 1
  451 4 4
  452 2 2
  459 1 1
  464 3 3
  465 5 5
  466 3 3
  467 2 2
  468 1 1
  481 1 1
  482 3 3
  483 8 8
  484 6 6
  485 4 4
  486 2 2
  487 1 1
  488 1 1
  497 1 1
  498 2 2
  499 1 1
//