ACCESSION: MSBNK-Osaka_Univ-OUF00281
RECORD_TITLE: Inosine; GC-EI-TOF; MS; n TMS; RT:964.994 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$NAME: Inosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₄O₅
CH$EXACT_MASS: 268.08077
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-63-9
CH$LINK: CHEBI 105792
CH$LINK: CHEMSPIDER 782
CH$LINK: PUBCHEM 804
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID2045993

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$CHROMATOGRAPHY: RETENTION_INDEX 2564.173
AC$CHROMATOGRAPHY: RETENTION_TIME 964.994 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0frt-0890000000-c0c5ebc2bbf12c1a7edf
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
  85 76 76
  86 32 32
  87 38 38
  88 20 20
  89 84 84
  90 10 10
  91 7 7
  92 8 8
  93 15 15
  94 7 7
  95 22 22
  96 9 9
  97 61 61
  98 24 24
  99 75 75
  100 44 44
  101 147 147
  102 32 32
  103 856 856
  104 87 87
  105 50 50
  106 7 7
  107 7 7
  108 2 2
  109 8 8
  110 60 60
  111 88 88
  112 19 19
  113 76 76
  114 20 20
  115 134 134
  116 86 86
  117 189 189
  118 27 27
  119 51 51
  120 11 11
  121 7 7
  122 6 6
  123 16 16
  124 18 18
  125 27 27
  126 21 21
  127 40 40
  128 12 12
  129 276 276
  130 44 44
  131 142 142
  132 32 32
  133 254 254
  134 54 54
  135 36 36
  136 9 9
  137 10 10
  138 55 55
  139 21 21
  140 21 21
  141 36 36
  142 40 40
  143 147 147
  144 31 31
  145 65 65
  146 21 21
  147 707 707
  148 115 115
  149 107 107
  150 27 27
  151 15 15
  152 13 13
  153 32 32
  154 7 7
  155 20 20
  156 21 21
  157 53 53
  158 24 24
  159 13 13
  160 6 6
  161 8 8
  162 15 15
  163 31 31
  164 16 16
  165 21 21
  166 73 73
  167 24 24
  168 15 15
  169 168 168
  170 32 32
  171 35 35
  172 12 12
  173 15 15
  174 4 4
  175 12 12
  176 6 6
  177 33 33
  178 13 13
  179 15 15
  180 18 18
  181 15 15
  182 9 9
  183 6 6
  184 4 4
  185 6 6
  186 4 4
  187 8 8
  188 4 4
  189 65 65
  190 16 16
  191 47 47
  192 29 29
  193 501 501
  194 84 84
  195 29 29
  196 5 5
  197 4 4
  198 1 1
  199 3 3
  201 8 8
  202 2 2
  203 13 13
  204 28 28
  205 27 27
  206 29 29
  207 136 136
  208 62 62
  209 212 212
  210 43 43
  211 14 14
  212 4 4
  213 1 1
  214 1 1
  215 44 44
  216 14 14
  217 999 999
  218 213 213
  219 117 117
  220 22 22
  221 29 29
  222 12 12
  223 7 7
  224 3 3
  225 1 1
  229 27 27
  230 808 808
  231 207 207
  232 89 89
  233 26 26
  234 6 6
  235 18 18
  236 9 9
  237 309 309
  238 59 59
  239 21 21
  240 6 6
  241 4 4
  243 225 225
  244 59 59
  245 529 529
  246 123 123
  247 61 61
  248 16 16
  249 9 9
  250 4 4
  251 5 5
  252 5 5
  254 1 1
  257 26 26
  258 60 60
  259 306 306
  260 75 75
  261 35 35
  262 5 5
  263 5 5
  264 5 5
  265 69 69
  266 27 27
  267 22 22
  268 5 5
  269 1 1
  271 1 1
  275 2 2
  276 2 2
  277 3 3
  278 3 3
  279 28 28
  280 124 124
  281 381 381
  282 106 106
  283 45 45
  284 7 7
  285 1 1
  287 2 2
  291 7 7
  292 2 2
  293 5 5
  294 6 6
  295 5 5
  296 3 3
  297 1 1
  303 1 1
  304 1 1
  305 2 2
  306 6 6
  307 79 79
  308 27 27
  309 32 32
  310 11 11
  311 6 6
  313 1 1
  319 5 5
  320 12 12
  321 9 9
  322 11 11
  323 59 59
  324 22 22
  325 6 6
  326 1 1
  331 1 1
  333 5 5
  334 3 3
  335 29 29
  336 10 10
  337 4 4
  338 12 12
  339 15 15
  340 3 3
  341 1 1
  347 11 11
  348 53 53
  349 22 22
  350 10 10
  351 3 3
  352 1 1
  353 1 1
  354 1 1
  355 1 1
  361 3 3
  363 14 14
  364 4 4
  365 1 1
  375 2 2
  376 7 7
  377 6 6
  378 3 3
  379 2 2
  380 1 1
  393 1 1
  394 3 3
  395 24 24
  396 12 12
  397 6 6
  399 1 1
  407 1 1
  408 1 1
  424 2 2
  425 1 1
  437 2 2
  441 1 1
  444 1 1
  451 3 3
  452 4 4
  453 15 15
  454 6 6
  455 2 2
  465 1 1
  466 6 6
  467 3 3
  468 1 1
  469 1 1
//