ACCESSION: MSBNK-RIKEN-PR010016
RECORD_TITLE: Myo-Inositol; GC-EI-TOF; MS; 6 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Myo-Inositol
CH$NAME: Bios I
CH$NAME: meso-Inositol
CH$NAME: Cyclohexitol
CH$NAME: L-myo-Inositol
CH$NAME: Dambose
CH$NAME: Meat sugar
CH$NAME: 1D-myo-Inositol
CH$NAME: D-myo-Inositol
CH$NAME: 1L-myo-Inositol
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
CH$LINK: CHEMPDB INS
CH$LINK: KEGG C00137
CH$LINK: NIKKAJI J4.282J
CH$LINK: PUBCHEM 3437
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$CHROMATOGRAPHY: RETENTION_INDEX 2083.6
AC$CHROMATOGRAPHY: RETENTION_TIME 499.327 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C24H60O6Si6
MS$FOCUSED_ION: DERIVATIVE_MASS 612.30055
MS$FOCUSED_ION: DERIVATIVE_TYPE 6 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-8942000000-f5d7abd38d6ff547a0a9
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  60 2 2
  61 3 3
  65 1 1
  66 5 5
  67 4 4
  69 2 2
  70 2 2
  71 2 2
  72 12 12
  73 999 999
  74 87 87
  75 46 46
  76 3 3
  77 7 7
  81 10 10
  82 1 1
  83 5 5
  84 1 1
  85 4 4
  87 4 4
  88 1 1
  89 2 2
  97 1 1
  99 4 4
  101 9 9
  102 4 4
  103 105 105
  104 10 10
  105 6 6
  109 2 2
  111 5 5
  113 5 5
  114 1 1
  115 5 5
  116 6 6
  117 11 11
  118 1 1
  119 6 6
  125 1 1
  127 5 5
  128 1 1
  129 118 118
  130 13 13
  131 38 38
  132 5 5
  133 91 91
  134 13 13
  135 8 8
  139 1 1
  141 2 2
  142 2 2
  143 25 25
  144 3 3
  145 4 4
  146 1 1
  147 362 362
  148 56 56
  149 33 33
  150 3 3
  151 2 2
  153 1 1
  155 2 2
  156 1 1
  157 7 7
  158 1 1
  159 2 2
  161 8 8
  162 1 1
  163 2 2
  169 2 2
  173 1 1
  175 4 4
  177 9 9
  178 1 1
  179 1 1
  181 1 1
  185 1 1
  189 12 12
  190 9 9
  191 185 185
  192 32 32
  193 16 16
  194 2 2
  201 1 1
  203 5 5
  204 56 56
  205 15 15
  206 6 6
  207 9 9
  208 2 2
  209 1 1
  215 3 3
  216 1 1
  217 256 256
  218 52 52
  219 22 22
  220 3 3
  221 23 23
  222 6 6
  223 3 3
  229 1 1
  230 4 4
  231 3 3
  232 1 1
  235 1 1
  239 1 1
  243 6 6
  244 1 1
  245 2 2
  255 1 1
  265 54 54
  266 14 14
  267 7 7
  268 1 1
  271 1 1
  291 11 11
  292 3 3
  293 5 5
  294 1 1
  304 3 3
  305 127 127
  306 39 39
  307 20 20
  308 4 4
  309 1 1
  317 4 4
  318 80 80
  319 34 34
  320 14 14
  321 4 4
  331 1 1
  343 3 3
  344 1 1
  345 1 1
  367 11 11
  368 4 4
  369 2 2
  392 1 1
  393 7 7
  394 2 2
  395 1 1
  417 1 1
  419 3 3
  420 1 1
  431 2 2
  432 23 23
  433 18 18
  434 8 8
  435 3 3
  436 1 1
  507 6 6
  508 3 3
  509 2 2
  612 1 1
  613 1 1
//