ACCESSION: MSBNK-Osaka_Univ-OUF00327
RECORD_TITLE: L-(-)-Sorbose; GC-EI-TOF; MS; n TMS; RT:711.666 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$NAME: L-(-)-Sorbose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: OCC(O)C(O)C(O)C(=O)CO
CH$IUPAC: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
CH$LINK: CAS 87-79-6
CH$LINK: CHEBI 13172 17266
CH$LINK: CHEMSPIDER 6638
CH$LINK: PUBCHEM CID:6904
CH$LINK: INCHIKEY BJHIKXHVCXFQLS-OTWZMJIISA-N
CH$LINK: COMPTOX DTXSID1048704

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$CHROMATOGRAPHY: RETENTION_INDEX 1849.694
AC$CHROMATOGRAPHY: RETENTION_TIME 711.666 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0930000000-5c7e066a1c547514ac20
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 6 6
  87 15 15
  88 15 15
  89 146 146
  90 13 13
  91 6 6
  92 1 1
  94 2 2
  96 2 2
  97 1 1
  98 4 4
  99 9 9
  100 24 24
  101 37 37
  102 12 12
  103 999 999
  104 98 98
  105 47 47
  106 4 4
  107 1 1
  110 1 1
  111 3 3
  112 2 2
  113 11 11
  114 30 30
  115 16 16
  116 13 13
  117 142 142
  118 17 17
  119 19 19
  120 2 2
  121 1 1
  125 1 1
  126 7 7
  127 5 5
  128 8 8
  129 83 83
  130 17 17
  131 47 47
  132 8 8
  133 157 157
  134 21 21
  135 11 11
  136 1 1
  140 3 3
  141 3 3
  142 10 10
  143 17 17
  144 5 5
  145 10 10
  146 4 4
  147 371 371
  148 59 59
  149 40 40
  150 5 5
  151 3 3
  152 1 1
  154 2 2
  155 1 1
  156 5 5
  157 17 17
  158 7 7
  159 6 6
  160 2 2
  161 4 4
  162 1 1
  163 16 16
  164 3 3
  165 2 2
  166 1 1
  168 3 3
  169 1 1
  170 2 2
  171 1 1
  172 29 29
  173 35 35
  174 9 9
  175 14 14
  176 3 3
  177 8 8
  178 1 1
  179 1 1
  180 2 2
  182 1 1
  184 1 1
  185 1 1
  186 3 3
  187 3 3
  188 6 6
  189 61 61
  190 15 15
  191 34 34
  192 6 6
  193 3 3
  196 1 1
  198 2 2
  199 1 1
  200 4 4
  201 16 16
  202 12 12
  203 8 8
  204 32 32
  205 42 42
  206 10 10
  207 10 10
  208 2 2
  209 1 1
  214 6 6
  215 2 2
  216 11 11
  217 471 471
  218 100 100
  219 46 46
  220 7 7
  221 11 11
  222 2 2
  223 1 1
  228 2 2
  229 3 3
  230 6 6
  231 12 12
  232 4 4
  233 2 2
  235 2 2
  240 1 1
  242 2 2
  243 1 1
  244 6 6
  245 2 2
  246 2 2
  247 4 4
  248 1 1
  254 1 1
  256 6 6
  257 2 2
  258 1 1
  260 5 5
  261 2 2
  262 5 5
  263 10 10
  264 3 3
  265 1 1
  268 1 1
  270 1 1
  272 1 1
  274 1 1
  275 2 2
  276 3 3
  277 31 31
  278 13 13
  279 6 6
  280 2 2
  288 3 3
  289 1 1
  291 5 5
  292 2 2
  293 1 1
  302 3 3
  303 2 2
  304 1 1
  305 3 3
  306 3 3
  307 143 143
  308 44 44
  309 21 21
  310 5 5
  311 1 1
  318 2 2
  319 2 2
  320 1 1
  330 2 2
  332 1 1
  333 2 2
  334 4 4
  335 9 9
  336 3 3
  337 1 1
  350 1 1
  364 16 16
  365 6 6
  366 3 3
//