ACCESSION: MSBNK-Osaka_Univ-OUF00023
RECORD_TITLE: 2-Dehydro-D-gluconic acid; GC-EI-TOF; MS; n TMS; RT:711.613 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$NAME: 2-Dehydro-D-gluconate
CH$NAME: 2-Dehydro-D-gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₇
CH$EXACT_MASS: 194.04265
CH$SMILES: OCC(O)C(O)C(O)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
CH$LINK: CAS 669-90-9
CH$LINK: CHEBI 16808 27469
CH$LINK: CHEMSPIDER 2299693
CH$LINK: PUBCHEM CID:3035456
CH$LINK: INCHIKEY VBUYCZFBVCCYFD-JJYYJPOSSA-N
CH$LINK: COMPTOX DTXSID9027287

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$CHROMATOGRAPHY: RETENTION_INDEX 1849.566
AC$CHROMATOGRAPHY: RETENTION_TIME 711.613 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxs-1931000000-8d3c4f3f6395ae978ce0
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 33 33
  87 26 26
  88 16 16
  89 302 302
  90 31 31
  91 15 15
  92 3 3
  93 3 3
  94 5 5
  95 5 5
  96 13 13
  97 3 3
  98 15 15
  99 18 18
  100 21 21
  101 66 66
  102 34 34
  103 999 999
  104 102 102
  105 65 65
  106 6 6
  107 2 2
  108 1 1
  109 1 1
  110 3 3
  111 7 7
  112 4 4
  113 35 35
  114 27 27
  115 23 23
  116 23 23
  117 246 246
  118 29 29
  119 30 30
  120 5 5
  121 3 3
  122 1 1
  124 4 4
  125 1 1
  126 20 20
  127 10 10
  128 21 21
  129 124 124
  130 22 22
  131 103 103
  132 22 22
  133 247 247
  134 35 35
  135 24 24
  136 4 4
  137 2 2
  138 2 2
  139 2 2
  140 6 6
  141 6 6
  142 19 19
  143 32 32
  144 8 8
  145 17 17
  146 3 3
  147 829 829
  148 137 137
  149 91 91
  150 12 12
  151 6 6
  152 5 5
  153 2 2
  154 4 4
  155 4 4
  156 8 8
  157 21 21
  158 16 16
  159 12 12
  160 4 4
  161 8 8
  162 2 2
  163 32 32
  164 6 6
  165 3 3
  166 5 5
  167 3 3
  168 8 8
  169 2 2
  170 10 10
  171 6 6
  172 133 133
  173 34 34
  174 25 25
  175 24 24
  176 7 7
  177 19 19
  178 4 4
  179 2 2
  182 6 6
  183 2 2
  184 48 48
  185 11 11
  186 223 223
  187 69 69
  188 34 34
  189 93 93
  190 28 28
  191 72 72
  192 18 18
  193 10 10
  194 9 9
  195 4 4
  196 4 4
  197 3 3
  198 12 12
  199 3 3
  200 14 14
  201 235 235
  202 54 54
  203 32 32
  204 72 72
  205 78 78
  206 21 21
  207 21 21
  208 5 5
  209 1 1
  210 8 8
  211 1 1
  212 7 7
  213 2 2
  214 23 23
  215 10 10
  216 21 21
  217 472 472
  218 103 103
  219 55 55
  220 9 9
  221 29 29
  222 8 8
  223 4 4
  226 1 1
  227 2 2
  228 4 4
  229 7 7
  230 13 13
  231 13 13
  232 4 4
  233 1 1
  234 1 1
  238 1 1
  240 8 8
  241 2 2
  242 5 5
  243 1 1
  244 4 4
  245 2 2
  246 10 10
  247 3 3
  248 1 1
  249 1 1
  250 1 1
  251 1 1
  252 1 1
  253 1 1
  254 3 3
  255 3 3
  256 8 8
  257 3 3
  258 12 12
  259 12 12
  260 7 7
  261 4 4
  262 1 1
  263 1 1
  264 1 1
  265 2 2
  266 1 1
  267 1 1
  268 2 2
  269 1 1
  270 4 4
  271 1 1
  272 2 2
  273 1 1
  274 2 2
  275 2 2
  276 41 41
  277 48 48
  278 20 20
  279 9 9
  280 3 3
  281 1 1
  282 1 1
  283 1 1
  284 4 4
  286 3 3
  287 1 1
  288 19 19
  289 9 9
  290 9 9
  291 12 12
  292 5 5
  293 2 2
  294 1 1
  300 1 1
  301 1 1
  302 4 4
  303 3 3
  304 3 3
  305 5 5
  306 5 5
  307 50 50
  308 20 20
  309 9 9
  310 1 1
  314 6 6
  315 2 2
  316 3 3
  317 1 1
  318 2 2
  319 7 7
  320 3 3
  321 1 1
  328 3 3
  329 1 1
  330 4 4
  331 2 2
  332 5 5
  333 2 2
  334 1 1
  335 1 1
  344 3 3
  345 1 1
  346 4 4
  347 5 5
  348 16 16
  349 223 223
  350 95 95
  351 43 43
  352 12 12
  353 3 3
  357 1 1
  358 2 2
  360 1 1
  362 1 1
  363 1 1
  372 2 2
  373 1 1
  374 2 2
  377 2 2
  378 22 22
  379 10 10
  380 4 4
  381 1 1
  388 1 1
  390 8 8
  391 4 4
  392 2 2
  402 1 1
  404 2 2
  405 1 1
  406 1 1
  432 1 1
  436 1 1
  446 3 3
  447 2 2
  448 1 1
  462 1 1
  478 3 3
  479 1 1
  480 1 1
//