ACCESSION: MSBNK-Osaka_Univ-OUF00079
RECORD_TITLE: 5-Keto-D-Gluconic acid; GC-EI-TOF; MS; n TMS; RT:739.488 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$NAME: 5-Keto-D-Gluconate
CH$NAME: 5-Keto-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 21675-47-8
CH$LINK: CHEMSPIDER 140496
CH$LINK: PUBCHEM CID:159793
CH$LINK: INCHIKEY VBUYCZFBVCCYFD-FLRLBIABSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1917.604
AC$CHROMATOGRAPHY: RETENTION_TIME 739.488 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000b-1931000000-e20a64088131b934ca82
PK$NUM_PEAK: 274
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 17 17
  87 29 29
  88 17 17
  89 392 392
  90 36 36
  91 18 18
  92 3 3
  93 3 3
  94 4 4
  95 4 4
  96 3 3
  97 3 3
  98 11 11
  99 22 22
  100 70 70
  101 64 64
  102 57 57
  103 416 416
  104 46 46
  105 75 75
  106 8 8
  107 3 3
  108 2 2
  109 1 1
  110 8 8
  111 6 6
  112 5 5
  113 19 19
  114 135 135
  115 45 45
  116 32 32
  117 129 129
  118 20 20
  119 53 53
  120 7 7
  121 4 4
  122 1 1
  123 1 1
  124 2 2
  125 3 3
  126 14 14
  127 12 12
  128 19 19
  129 91 91
  130 57 57
  131 115 115
  132 24 24
  133 270 270
  134 40 40
  135 24 24
  136 3 3
  137 2 2
  138 2 2
  139 1 1
  140 7 7
  141 6 6
  142 52 52
  143 106 106
  144 21 21
  145 18 18
  146 4 4
  147 999 999
  148 162 162
  149 112 112
  150 14 14
  151 9 9
  152 5 5
  153 2 2
  154 6 6
  155 3 3
  156 8 8
  157 12 12
  158 13 13
  159 11 11
  160 5 5
  161 9 9
  162 2 2
  163 39 39
  164 7 7
  165 4 4
  166 4 4
  167 3 3
  168 8 8
  169 3 3
  170 28 28
  171 18 18
  172 45 45
  173 132 132
  174 34 34
  175 18 18
  176 4 4
  177 13 13
  178 3 3
  179 2 2
  181 1 1
  182 8 8
  183 4 4
  184 4 4
  185 3 3
  186 10 10
  187 6 6
  188 15 15
  189 470 470
  190 100 100
  191 81 81
  192 15 15
  193 7 7
  194 3 3
  195 1 1
  196 1 1
  198 16 16
  199 3 3
  200 9 9
  201 27 27
  202 36 36
  203 15 15
  204 82 82
  205 25 25
  206 10 10
  207 19 19
  208 5 5
  209 3 3
  210 5 5
  211 1 1
  212 5 5
  213 2 2
  214 16 16
  215 8 8
  216 18 18
  217 134 134
  218 30 30
  219 56 56
  220 14 14
  221 56 56
  222 14 14
  223 9 9
  224 2 2
  225 1 1
  226 3 3
  227 2 2
  228 6 6
  229 4 4
  230 8 8
  231 16 16
  232 11 11
  233 7 7
  234 3 3
  235 2 2
  236 1 1
  237 1 1
  238 1 1
  239 1 1
  240 8 8
  241 3 3
  242 11 11
  243 5 5
  244 8 8
  245 13 13
  246 6 6
  247 5 5
  248 2 2
  249 1 1
  250 1 1
  254 2 2
  255 1 1
  256 7 7
  257 4 4
  258 2 2
  259 2 2
  260 3 3
  261 2 2
  262 65 65
  263 63 63
  264 18 18
  265 8 8
  266 2 2
  268 1 1
  269 1 1
  270 5 5
  271 2 2
  272 4 4
  273 1 1
  274 5 5
  275 2 2
  276 3 3
  277 273 273
  278 87 87
  279 54 54
  280 14 14
  281 5 5
  282 2 2
  283 1 1
  284 2 2
  286 2 2
  287 1 1
  288 11 11
  289 4 4
  290 3 3
  291 9 9
  292 80 80
  293 61 61
  294 26 26
  295 10 10
  296 3 3
  300 1 1
  302 5 5
  303 2 2
  304 4 4
  305 39 39
  306 14 14
  307 8 8
  308 2 2
  314 3 3
  315 1 1
  316 2 2
  317 1 1
  318 5 5
  319 6 6
  320 5 5
  321 69 69
  322 24 24
  323 11 11
  324 3 3
  328 3 3
  329 1 1
  330 4 4
  331 2 2
  332 6 6
  333 52 52
  334 43 43
  335 27 27
  336 23 23
  337 9 9
  338 3 3
  344 2 2
  345 1 1
  346 1 1
  347 1 1
  348 1 1
  349 2 2
  350 1 1
  356 1 1
  358 1 1
  363 5 5
  364 152 152
  365 63 63
  366 29 29
  367 9 9
  368 2 2
  374 1 1
  376 4 4
  377 2 2
  378 1 1
  379 1 1
  380 1 1
  403 1 1
  404 3 3
  405 1 1
  407 2 2
  420 1 1
  447 1 1
  448 1 1
  449 1 1
  450 2 2
  451 1 1
  462 1 1
  463 1 1
  477 2 2
  478 15 15
  479 10 10
  480 5 5
  481 3 3
  482 1 1
//