ACCESSION: MSBNK-Osaka_Univ-OUF00215
RECORD_TITLE: D-(-)-Sorbitol; GC-EI-TOF; MS; n TMS; RT:738.796 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$NAME: D-(-)-Sorbitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.07904
CH$SMILES: OCC([H])(O)C([H])(O)C([H])(O)C([H])(O)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
CH$LINK: CAS 50-70-4
CH$LINK: CHEBI 17924
CH$LINK: CHEMSPIDER 5576
CH$LINK: KEGG D00096
CH$LINK: PUBCHEM CID:5780
CH$LINK: INCHIKEY FBPFZTCFMRRESA-JGWLITMVSA-N
CH$LINK: COMPTOX DTXSID5023588

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$CHROMATOGRAPHY: RETENTION_INDEX 1915.850
AC$CHROMATOGRAPHY: RETENTION_TIME 738.796 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ldj-0941000000-19d96a9ba7ba0c482c83
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 2 2
  87 19 19
  88 12 12
  89 84 84
  90 7 7
  91 5 5
  92 1 1
  93 1 1
  94 1 1
  95 2 2
  96 1 1
  97 20 20
  98 2 2
  99 13 13
  100 1 1
  101 70 70
  102 11 11
  103 635 635
  104 62 62
  105 31 31
  106 2 2
  107 1 1
  109 1 1
  111 8 8
  112 1 1
  113 16 16
  114 2 2
  115 16 16
  116 20 20
  117 338 338
  118 33 33
  119 28 28
  120 3 3
  121 2 2
  125 2 2
  127 8 8
  128 1 1
  129 239 239
  130 25 25
  131 72 72
  132 11 11
  133 168 168
  134 24 24
  135 16 16
  136 2 2
  137 1 1
  139 1 1
  141 6 6
  142 3 3
  143 40 40
  144 5 5
  145 12 12
  146 1 1
  147 999 999
  148 152 152
  149 96 96
  150 11 11
  151 5 5
  153 2 2
  155 9 9
  156 1 1
  157 178 178
  158 19 19
  159 15 15
  160 2 2
  161 9 9
  162 1 1
  163 15 15
  164 2 2
  165 1 1
  167 3 3
  168 1 1
  169 12 12
  170 2 2
  171 2 2
  173 3 3
  175 17 17
  176 3 3
  177 8 8
  178 2 2
  179 1 1
  181 1 1
  183 23 23
  184 3 3
  185 2 2
  187 2 2
  188 1 1
  189 90 90
  190 26 26
  191 86 86
  192 17 17
  193 9 9
  194 1 1
  201 4 4
  202 3 3
  203 13 13
  204 107 107
  205 440 440
  206 91 91
  207 51 51
  208 8 8
  209 3 3
  215 5 5
  216 2 2
  217 488 488
  218 101 101
  219 46 46
  220 6 6
  221 30 30
  222 7 7
  223 4 4
  224 1 1
  229 49 49
  230 15 15
  231 45 45
  232 9 9
  233 4 4
  234 1 1
  237 1 1
  239 3 3
  241 1 1
  243 6 6
  244 2 2
  245 1 1
  246 1 1
  247 4 4
  248 1 1
  249 1 1
  250 1 1
  255 18 18
  256 4 4
  257 6 6
  258 1 1
  259 12 12
  260 3 3
  261 1 1
  263 1 1
  265 6 6
  266 2 2
  267 1 1
  273 1 1
  277 20 20
  278 12 12
  279 5 5
  280 2 2
  291 18 18
  292 6 6
  293 3 3
  305 22 22
  306 13 13
  307 78 78
  308 23 23
  309 11 11
  310 2 2
  317 1 1
  318 2 2
  319 385 385
  320 122 122
  321 60 60
  322 13 13
  323 3 3
  329 2 2
  330 1 1
  331 29 29
  332 10 10
  333 5 5
  334 1 1
  344 1 1
  345 17 17
  346 6 6
  347 3 3
  409 4 4
  410 2 2
  411 1 1
  419 5 5
  420 3 3
  421 10 10
  422 5 5
  423 2 2
//