ACCESSION: MSBNK-Osaka_Univ-OUF00328
RECORD_TITLE: L-(-)-Sorbose; GC-EI-TOF; MS; n TMS; RT:713.865 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$CHROMATOGRAPHY: RETENTION_INDEX 1854.993
AC$CHROMATOGRAPHY: RETENTION_TIME 713.865 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0931000000-cbbdaa562ff506136b82
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  85 27 27
  86 13 13
  87 21 21
  88 17 17
  89 206 206
  90 19 19
  91 8 8
  92 1 1
  93 1 1
  94 2 2
  95 1 1
  96 2 2
  97 2 2
  98 6 6
  99 10 10
  100 28 28
  101 48 48
  102 15 15
  103 999 999
  104 99 99
  105 65 65
  106 5 5
  107 2 2
  108 1 1
  109 1 1
  110 3 3
  111 5 5
  112 2 2
  113 18 18
  114 137 137
  115 31 31
  116 21 21
  117 146 146
  118 18 18
  119 27 27
  120 3 3
  121 1 1
  124 3 3
  125 1 1
  126 6 6
  127 6 6
  128 9 9
  129 105 105
  130 22 22
  131 53 53
  132 10 10
  133 136 136
  134 19 19
  135 12 12
  136 1 1
  138 1 1
  140 3 3
  141 4 4
  142 13 13
  143 21 21
  144 5 5
  145 11 11
  146 3 3
  147 493 493
  148 79 79
  149 55 55
  150 7 7
  151 4 4
  152 2 2
  153 1 1
  154 2 2
  155 2 2
  156 6 6
  157 21 21
  158 7 7
  159 6 6
  160 2 2
  161 4 4
  162 1 1
  163 19 19
  164 4 4
  165 2 2
  166 2 2
  167 1 1
  168 5 5
  169 2 2
  170 6 6
  171 2 2
  172 18 18
  173 37 37
  174 12 12
  175 16 16
  176 4 4
  177 6 6
  178 1 1
  179 1 1
  180 4 4
  181 1 1
  182 2 2
  183 1 1
  184 1 1
  185 1 1
  186 3 3
  187 3 3
  188 5 5
  189 72 72
  190 19 19
  191 43 43
  192 8 8
  193 4 4
  194 1 1
  196 4 4
  197 1 1
  198 6 6
  199 1 1
  200 4 4
  201 16 16
  202 16 16
  203 10 10
  204 40 40
  205 55 55
  206 14 14
  207 10 10
  208 2 2
  209 1 1
  214 5 5
  215 3 3
  216 8 8
  217 568 568
  218 125 125
  219 55 55
  220 9 9
  221 15 15
  222 4 4
  223 2 2
  228 2 2
  229 5 5
  230 5 5
  231 13 13
  232 4 4
  233 2 2
  240 3 3
  241 1 1
  242 2 2
  243 2 2
  244 6 6
  245 3 3
  246 1 1
  247 1 1
  254 1 1
  255 1 1
  256 4 4
  257 1 1
  258 1 1
  260 1 1
  261 1 1
  262 26 26
  263 17 17
  264 5 5
  265 3 3
  266 1 1
  268 2 2
  269 1 1
  270 3 3
  271 1 1
  272 1 1
  274 1 1
  275 2 2
  276 4 4
  277 35 35
  278 15 15
  279 7 7
  280 2 2
  281 1 1
  286 1 1
  288 2 2
  289 1 1
  291 5 5
  292 1 1
  293 1 1
  300 2 2
  302 1 1
  303 1 1
  304 1 1
  305 4 4
  306 4 4
  307 169 169
  308 51 51
  309 25 25
  310 5 5
  311 1 1
  318 2 2
  319 7 7
  320 3 3
  321 1 1
  330 1 1
  332 1 1
  333 3 3
  334 5 5
  335 10 10
  336 8 8
  337 3 3
  338 1 1
  344 1 1
  350 3 3
  351 1 1
  359 1 1
  363 1 1
  364 20 20
  365 8 8
  366 4 4
  367 1 1
  376 1 1
  390 2 2
  391 1 1
  464 1 1
  465 1 1
  466 1 1
//