ACCESSION: MSBNK-Osaka_Univ-OUF00344
RECORD_TITLE: D-(-)-Mannitol; GC-EI-TOF; MS; n TMS; RT:735.894 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$NAME: D-(-)-Mannitol
CH$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$LINK: CAS 69-65-8
CH$LINK: CHEBI 16899
CH$LINK: CHEMSPIDER 6015
CH$LINK: KEGG D00062
CH$LINK: PUBCHEM CID:6251
CH$LINK: INCHIKEY FBPFZTCFMRRESA-KVTDHHQDSA-N
CH$LINK: COMPTOX DTXSID1023235

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$CHROMATOGRAPHY: RETENTION_INDEX 1908.494
AC$CHROMATOGRAPHY: RETENTION_TIME 735.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-066s-0942000000-20043a375d72ca08dce9
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 3 3
  87 21 21
  88 20 20
  89 91 91
  90 9 9
  91 5 5
  93 1 1
  94 1 1
  95 2 2
  96 1 1
  97 20 20
  98 2 2
  99 12 12
  100 2 2
  101 71 71
  102 14 14
  103 637 637
  104 63 63
  105 31 31
  106 2 2
  107 1 1
  109 1 1
  111 8 8
  112 2 2
  113 17 17
  114 3 3
  115 17 17
  116 23 23
  117 379 379
  118 39 39
  119 31 31
  120 3 3
  121 2 2
  125 2 2
  127 8 8
  128 2 2
  129 263 263
  130 34 34
  131 85 85
  132 13 13
  133 185 185
  134 28 28
  135 17 17
  136 2 2
  137 1 1
  139 1 1
  140 1 1
  141 6 6
  142 5 5
  143 45 45
  144 6 6
  145 11 11
  146 4 4
  147 999 999
  148 161 161
  149 103 103
  150 11 11
  151 6 6
  152 1 1
  153 2 2
  154 1 1
  155 12 12
  156 4 4
  157 214 214
  158 29 29
  159 17 17
  160 2 2
  161 9 9
  162 2 2
  163 16 16
  164 3 3
  165 1 1
  167 3 3
  168 1 1
  169 11 11
  170 2 2
  171 2 2
  172 1 1
  173 3 3
  174 1 1
  175 20 20
  176 4 4
  177 10 10
  178 2 2
  179 1 1
  181 1 1
  182 1 1
  183 22 22
  184 4 4
  185 3 3
  186 1 1
  187 3 3
  188 1 1
  189 98 98
  190 27 27
  191 88 88
  192 17 17
  193 8 8
  194 1 1
  201 5 5
  202 3 3
  203 14 14
  204 117 117
  205 485 485
  206 100 100
  207 55 55
  208 8 8
  209 3 3
  210 1 1
  215 6 6
  216 2 2
  217 491 491
  218 108 108
  219 48 48
  220 7 7
  221 32 32
  222 8 8
  223 4 4
  224 1 1
  225 1 1
  228 1 1
  229 59 59
  230 21 21
  231 38 38
  232 8 8
  233 4 4
  234 1 1
  235 1 1
  237 1 1
  239 3 3
  240 1 1
  241 1 1
  242 1 1
  243 5 5
  244 2 2
  245 2 2
  246 2 2
  247 3 3
  248 1 1
  249 1 1
  254 1 1
  255 20 20
  256 5 5
  257 7 7
  258 2 2
  259 10 10
  260 3 3
  261 1 1
  263 1 1
  265 6 6
  266 2 2
  267 1 1
  273 2 2
  277 20 20
  278 11 11
  279 5 5
  280 2 2
  291 23 23
  292 8 8
  293 4 4
  294 1 1
  304 1 1
  305 24 24
  306 13 13
  307 68 68
  308 21 21
  309 10 10
  310 2 2
  317 2 2
  318 7 7
  319 443 443
  320 143 143
  321 70 70
  322 16 16
  323 4 4
  329 2 2
  330 1 1
  331 25 25
  332 8 8
  333 5 5
  334 1 1
  344 1 1
  345 21 21
  346 7 7
  347 4 4
  348 1 1
  408 1 1
  409 4 4
  410 2 2
  411 1 1
  419 6 6
  420 4 4
  421 11 11
  422 5 5
  423 3 3
  434 1 1
//