ACCESSION: MSBNK-Osaka_Univ-OUF00080
RECORD_TITLE: 5-Keto-D-Gluconic acid; GC-EI-TOF; MS; n TMS; RT:742.383 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$CHROMATOGRAPHY: RETENTION_INDEX 1924.944
AC$CHROMATOGRAPHY: RETENTION_TIME 742.383 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f72-0921000000-03119f49012ca2320ed5
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
  85 37 37
  86 15 15
  87 32 32
  88 26 26
  89 323 323
  90 27 27
  91 16 16
  92 3 3
  93 2 2
  94 3 3
  95 3 3
  96 4 4
  97 3 3
  98 13 13
  99 22 22
  100 77 77
  101 67 67
  102 71 71
  103 869 869
  104 90 90
  105 66 66
  106 6 6
  107 3 3
  108 1 1
  110 3 3
  111 6 6
  112 6 6
  113 26 26
  114 56 56
  115 40 40
  116 29 29
  117 224 224
  118 30 30
  119 49 49
  120 7 7
  121 4 4
  122 1 1
  124 1 1
  125 2 2
  126 17 17
  127 11 11
  128 18 18
  129 57 57
  130 62 62
  131 129 129
  132 26 26
  133 429 429
  134 57 57
  135 30 30
  136 4 4
  137 1 1
  138 1 1
  139 1 1
  140 7 7
  141 6 6
  142 46 46
  143 108 108
  144 22 22
  145 18 18
  146 9 9
  147 999 999
  148 164 164
  149 108 108
  150 15 15
  151 8 8
  152 4 4
  153 2 2
  154 8 8
  155 3 3
  156 11 11
  157 13 13
  158 17 17
  159 16 16
  160 7 7
  161 12 12
  162 2 2
  163 56 56
  164 10 10
  165 6 6
  166 2 2
  167 1 1
  168 5 5
  169 2 2
  170 8 8
  171 27 27
  172 112 112
  173 159 159
  174 35 35
  175 21 21
  176 4 4
  177 33 33
  178 7 7
  179 4 4
  182 1 1
  183 1 1
  184 3 3
  185 3 3
  186 12 12
  187 9 9
  188 18 18
  189 544 544
  190 111 111
  191 92 92
  192 17 17
  193 9 9
  194 3 3
  195 1 1
  196 1 1
  198 3 3
  199 2 2
  200 13 13
  201 33 33
  202 28 28
  203 14 14
  204 80 80
  205 31 31
  206 12 12
  207 35 35
  208 8 8
  209 4 4
  210 2 2
  211 1 1
  212 3 3
  213 1 1
  214 19 19
  215 8 8
  216 30 30
  217 79 79
  218 20 20
  219 55 55
  220 15 15
  221 54 54
  222 14 14
  223 8 8
  224 2 2
  225 1 1
  226 2 2
  227 1 1
  228 6 6
  229 4 4
  230 18 18
  231 18 18
  232 13 13
  233 8 8
  234 2 2
  235 17 17
  236 4 4
  237 2 2
  238 2 2
  239 1 1
  240 4 4
  241 2 2
  242 14 14
  243 4 4
  244 9 9
  245 13 13
  246 13 13
  247 13 13
  248 6 6
  249 3 3
  250 1 1
  253 1 1
  254 1 1
  256 3 3
  257 1 1
  258 2 2
  259 1 1
  260 7 7
  261 3 3
  262 15 15
  263 62 62
  264 15 15
  265 8 8
  266 1 1
  270 10 10
  271 2 2
  272 2 2
  274 9 9
  275 14 14
  276 8 8
  277 304 304
  278 97 97
  279 62 62
  280 16 16
  281 5 5
  282 1 1
  286 1 1
  288 14 14
  289 6 6
  290 3 3
  291 12 12
  292 91 91
  293 71 71
  294 29 29
  295 13 13
  296 3 3
  297 1 1
  301 1 1
  302 8 8
  303 4 4
  304 4 4
  305 25 25
  306 11 11
  307 6 6
  308 2 2
  315 1 1
  316 8 8
  317 4 4
  318 5 5
  319 7 7
  320 5 5
  321 73 73
  322 27 27
  323 14 14
  324 3 3
  328 1 1
  330 1 1
  331 1 1
  332 6 6
  333 36 36
  334 44 44
  335 30 30
  336 16 16
  337 6 6
  338 1 1
  344 4 4
  345 1 1
  348 2 2
  349 21 21
  350 9 9
  351 4 4
  352 1 1
  363 6 6
  364 158 158
  365 66 66
  366 31 31
  367 10 10
  368 2 2
  376 5 5
  377 2 2
  378 3 3
  379 3 3
  380 1 1
  407 2 2
  408 1 1
  434 3 3
  435 1 1
  449 1 1
  463 1 1
  478 1 1
  479 1 1
  480 1 1
  481 1 1
//