ACCESSION: MSBNK-Osaka_Univ-OUF00022
RECORD_TITLE: 2-Dehydro-D-gluconic acid; GC-EI-TOF; MS; n TMS; RT:719.212 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$CHROMATOGRAPHY: RETENTION_INDEX 1867.877
AC$CHROMATOGRAPHY: RETENTION_TIME 719.212 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udj-0921000000-ef1e669719c2c003d088
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 16 16
  87 19 19
  88 12 12
  89 220 220
  90 21 21
  91 10 10
  92 2 2
  93 3 3
  94 5 5
  95 3 3
  96 6 6
  97 2 2
  98 12 12
  99 15 15
  100 12 12
  101 51 51
  102 23 23
  103 999 999
  104 100 100
  105 53 53
  106 4 4
  107 1 1
  110 1 1
  111 5 5
  112 4 4
  113 24 24
  114 33 33
  115 19 19
  116 18 18
  117 193 193
  118 21 21
  119 31 31
  120 4 4
  121 2 2
  122 1 1
  124 3 3
  125 1 1
  126 15 15
  127 7 7
  128 10 10
  129 123 123
  130 25 25
  131 92 92
  132 17 17
  133 246 246
  134 35 35
  135 20 20
  136 2 2
  137 1 1
  138 1 1
  139 1 1
  140 4 4
  141 4 4
  142 10 10
  143 26 26
  144 7 7
  145 13 13
  146 5 5
  147 680 680
  148 109 109
  149 71 71
  150 9 9
  151 5 5
  152 5 5
  153 1 1
  154 4 4
  155 2 2
  156 5 5
  157 25 25
  158 13 13
  159 11 11
  160 3 3
  161 7 7
  162 2 2
  163 23 23
  164 4 4
  165 3 3
  166 5 5
  167 3 3
  168 5 5
  169 1 1
  170 5 5
  171 4 4
  172 128 128
  173 33 33
  174 15 15
  175 18 18
  176 4 4
  177 17 17
  178 4 4
  179 2 2
  180 1 1
  181 1 1
  182 4 4
  183 2 2
  184 13 13
  185 5 5
  186 181 181
  187 55 55
  188 31 31
  189 86 86
  190 25 25
  191 63 63
  192 14 14
  193 9 9
  194 14 14
  195 4 4
  196 3 3
  197 1 1
  198 6 6
  199 2 2
  200 10 10
  201 189 189
  202 42 42
  203 30 30
  204 49 49
  205 56 56
  206 14 14
  207 16 16
  208 3 3
  209 1 1
  210 6 6
  211 1 1
  212 2 2
  214 20 20
  215 8 8
  216 15 15
  217 373 373
  218 81 81
  219 44 44
  220 9 9
  221 23 23
  222 5 5
  223 3 3
  224 1 1
  226 1 1
  228 3 3
  229 5 5
  230 11 11
  231 10 10
  232 4 4
  233 2 2
  235 18 18
  236 4 4
  237 2 2
  240 6 6
  241 1 1
  242 10 10
  243 2 2
  244 2 2
  245 2 2
  246 7 7
  247 3 3
  248 1 1
  254 2 2
  255 1 1
  256 5 5
  257 2 2
  258 8 8
  259 3 3
  260 2 2
  261 4 4
  262 1 1
  263 1 1
  264 1 1
  265 1 1
  266 1 1
  268 5 5
  269 2 2
  270 3 3
  271 1 1
  272 2 2
  273 1 1
  274 2 2
  275 2 2
  276 17 17
  277 36 36
  278 13 13
  279 6 6
  280 2 2
  281 1 1
  282 2 2
  283 2 2
  284 6 6
  285 2 2
  286 3 3
  287 1 1
  288 12 12
  289 5 5
  290 5 5
  291 9 9
  292 3 3
  293 2 2
  298 1 1
  302 2 2
  303 3 3
  304 2 2
  305 3 3
  306 4 4
  307 39 39
  308 14 14
  309 7 7
  310 1 1
  314 8 8
  315 3 3
  316 2 2
  318 1 1
  319 2 2
  320 1 1
  328 1 1
  329 1 1
  330 1 1
  331 1 1
  332 1 1
  333 1 1
  342 1 1
  344 1 1
  345 1 1
  346 1 1
  347 2 2
  348 10 10
  349 190 190
  350 74 74
  351 34 34
  352 9 9
  353 2 2
  356 1 1
  357 1 1
  358 2 2
  359 1 1
  364 1 1
  372 2 2
  373 1 1
  377 2 2
  378 28 28
  379 13 13
  380 6 6
  381 1 1
  388 1 1
  390 4 4
  391 2 2
  404 1 1
//