ACCESSION: MSBNK-Osaka_Univ-OUF00283
RECORD_TITLE: Inositol; GC-EI-TOF; MS; n TMS; RT:800.609 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$NAME: Inositol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: O[C@H]([C@@H](O)1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
CH$LINK: CAS 87-89-8
CH$LINK: CHEBI 17268 23927 27372 27374 27987 25492 24848 23311 22357 10642
CH$LINK: CHEMSPIDER 868
CH$LINK: KEGG C00137 C06153 C06152
CH$LINK: PUBCHEM 892
CH$LINK: INCHIKEY CDAISMWEOUEBRE-GPIVLXJGSA-N
CH$LINK: COMPTOX DTXSID7023146

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$CHROMATOGRAPHY: RETENTION_INDEX 2075.905
AC$CHROMATOGRAPHY: RETENTION_TIME 800.609 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0942000000-b78076224adf13bade25
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 3 3
  87 16 16
  88 5 5
  89 9 9
  90 2 2
  91 3 3
  92 1 1
  93 1 1
  94 1 1
  95 3 3
  96 1 1
  97 3 3
  98 2 2
  99 14 14
  100 2 2
  101 29 29
  102 12 12
  103 246 246
  104 25 25
  105 17 17
  106 2 2
  107 1 1
  109 8 8
  110 1 1
  111 15 15
  112 3 3
  113 14 14
  114 3 3
  115 14 14
  116 19 19
  117 30 30
  118 5 5
  119 17 17
  120 2 2
  121 2 2
  125 4 4
  126 2 2
  127 13 13
  128 3 3
  129 268 268
  130 34 34
  131 95 95
  132 16 16
  133 235 235
  134 35 35
  135 22 22
  136 3 3
  137 1 1
  139 3 3
  140 1 1
  141 7 7
  142 7 7
  143 73 73
  144 10 10
  145 11 11
  146 4 4
  147 999 999
  148 159 159
  149 103 103
  150 12 12
  151 8 8
  152 1 1
  153 5 5
  154 2 2
  155 7 7
  156 6 6
  157 22 22
  158 4 4
  159 7 7
  160 1 1
  161 21 21
  162 4 4
  163 8 8
  164 1 1
  165 1 1
  166 1 1
  167 2 2
  168 1 1
  169 6 6
  170 1 1
  171 2 2
  173 4 4
  174 1 1
  175 12 12
  176 2 2
  177 23 23
  178 4 4
  179 3 3
  181 4 4
  182 1 1
  183 2 2
  185 3 3
  186 1 1
  187 3 3
  188 1 1
  189 34 34
  190 31 31
  191 365 365
  192 68 68
  193 34 34
  194 4 4
  195 1 1
  197 1 1
  199 1 1
  200 1 1
  201 4 4
  202 1 1
  203 15 15
  204 135 135
  205 40 40
  206 15 15
  207 25 25
  208 6 6
  209 3 3
  211 1 1
  213 1 1
  215 10 10
  216 5 5
  217 633 633
  218 130 130
  219 58 58
  220 8 8
  221 73 73
  222 19 19
  223 10 10
  224 2 2
  225 1 1
  227 2 2
  228 2 2
  229 4 4
  230 16 16
  231 10 10
  232 3 3
  233 1 1
  235 2 2
  237 1 1
  239 3 3
  240 1 1
  241 1 1
  242 1 1
  243 15 15
  244 4 4
  245 5 5
  246 2 2
  247 1 1
  249 1 1
  253 1 1
  255 4 4
  256 1 1
  257 2 2
  258 1 1
  263 1 1
  264 1 1
  265 93 93
  266 25 25
  267 13 13
  268 3 3
  269 1 1
  270 1 1
  271 4 4
  272 1 1
  277 2 2
  278 3 3
  279 2 2
  280 1 1
  289 1 1
  290 1 1
  291 36 36
  292 12 12
  293 14 14
  294 4 4
  295 1 1
  303 2 2
  304 13 13
  305 352 352
  306 112 112
  307 57 57
  308 13 13
  309 3 3
  316 1 1
  317 11 11
  318 199 199
  319 87 87
  320 39 39
  321 10 10
  322 3 3
  329 1 1
  331 3 3
  332 1 1
  343 7 7
  344 3 3
  345 4 4
  346 1 1
  366 1 1
  367 18 18
  368 7 7
  369 4 4
  370 1 1
  379 2 2
  380 1 1
  392 3 3
  393 11 11
  394 5 5
  395 3 3
  406 1 1
  407 1 1
  417 1 1
  418 1 1
  419 5 5
  420 3 3
  421 1 1
  431 4 4
  432 31 31
  433 27 27
  434 14 14
  435 6 6
  436 2 2
//