ACCESSION: MSBNK-Osaka_Univ-OUF00003
RECORD_TITLE: 1,5-Anhydro-D-glucitol; GC-EI-TOF; MS; n TMS; RT:708.133 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$NAME: 1,5-Anhydro-D-glucitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₅
CH$EXACT_MASS: 164.06847
CH$SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])(O)C1
CH$IUPAC: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
CH$LINK: CAS 154-58-5
CH$LINK: CHEBI 16070
CH$LINK: CHEMSPIDER 58485
CH$LINK: KEGG C07326
CH$LINK: PUBCHEM CID:64960
CH$LINK: INCHIKEY MPCAJMNYNOGXPB-SLPGGIOYSA-N
CH$LINK: COMPTOX DTXSID60893379

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$CHROMATOGRAPHY: RETENTION_INDEX 1841.181
AC$CHROMATOGRAPHY: RETENTION_TIME 708.133 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0930000000-3e9a279cc11867623df9
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
  85 32 32
  86 7 7
  87 31 31
  88 11 11
  89 78 78
  90 8 8
  91 7 7
  92 2 2
  93 2 2
  94 6 6
  95 4 4
  96 2 2
  97 38 38
  98 6 6
  99 34 34
  100 6 6
  101 197 197
  102 30 30
  103 373 373
  104 38 38
  105 29 29
  106 3 3
  107 3 3
  108 1 1
  109 5 5
  110 6 6
  111 31 31
  112 5 5
  113 52 52
  114 9 9
  115 67 67
  116 138 138
  117 241 241
  118 31 31
  119 43 43
  120 6 6
  121 5 5
  122 1 1
  123 1 1
  124 1 1
  125 5 5
  126 2 2
  127 24 24
  128 14 14
  129 404 404
  130 64 64
  131 140 140
  132 24 24
  133 292 292
  134 43 43
  135 32 32
  136 4 4
  137 2 2
  138 1 1
  139 3 3
  140 2 2
  141 12 12
  142 12 12
  143 114 114
  144 17 17
  145 30 30
  146 6 6
  147 999 999
  148 162 162
  149 175 175
  150 24 24
  151 14 14
  152 2 2
  153 6 6
  154 4 4
  155 45 45
  156 10 10
  157 115 115
  158 17 17
  159 31 31
  160 6 6
  161 15 15
  162 6 6
  163 46 46
  164 8 8
  165 5 5
  166 1 1
  167 16 16
  168 4 4
  169 59 59
  170 13 13
  171 14 14
  172 3 3
  173 9 9
  174 9 9
  175 23 23
  176 5 5
  177 27 27
  178 6 6
  179 4 4
  180 1 1
  181 1 1
  182 8 8
  183 103 103
  184 17 17
  185 16 16
  186 3 3
  187 6 6
  188 1 1
  189 92 92
  190 28 28
  191 366 366
  192 73 73
  193 35 35
  194 5 5
  195 2 2
  199 1 1
  200 1 1
  201 5 5
  202 2 2
  203 105 105
  204 119 119
  205 54 54
  206 15 15
  207 14 14
  208 3 3
  209 1 1
  213 1 1
  214 1 1
  215 27 27
  216 9 9
  217 587 587
  218 305 305
  219 103 103
  220 27 27
  221 24 24
  222 6 6
  223 3 3
  229 18 18
  230 12 12
  231 52 52
  232 13 13
  233 10 10
  234 3 3
  235 2 2
  241 1 1
  242 5 5
  243 20 20
  244 10 10
  245 33 33
  246 15 15
  247 7 7
  248 2 2
  255 4 4
  256 3 3
  257 82 82
  258 21 21
  259 100 100
  260 24 24
  261 10 10
  262 1 1
  263 1 1
  265 2 2
  271 8 8
  272 31 31
  273 24 24
  274 8 8
  275 3 3
  277 1 1
  278 1 1
  291 6 6
  292 2 2
  293 1 1
  303 1 1
  304 1 1
  305 12 12
  306 12 12
  307 9 9
  308 3 3
  309 1 1
  317 2 2
  318 2 2
  319 17 17
  320 7 7
  321 3 3
  322 1 1
  331 9 9
  332 10 10
  333 4 4
  334 2 2
  335 3 3
  336 1 1
  347 6 6
  348 5 5
  349 13 13
  350 5 5
  351 2 2
  362 19 19
  363 8 8
  364 3 3
  437 2 2
  438 1 1
  452 1 1
//