ACCESSION: MSBNK-Osaka_Univ-OUF00240
RECORD_TITLE: Gluconic acid; GC-EI-TOF; MS; n TMS; RT:764.344 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$NAME: Gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₇
CH$EXACT_MASS: 196.05830
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
CH$LINK: CAS 526-95-4
CH$LINK: CHEBI 18391 33198
CH$LINK: CHEMSPIDER 10240
CH$LINK: KEGG C08038 C11852 C12278 C13511 D00642 D00858 D00935 D01298 D02010 D02390 D02395
CH$LINK: PUBCHEM CID:10690
CH$LINK: INCHIKEY RGHNJXZEOKUKBD-SQOUGZDYSA-N
CH$LINK: COMPTOX DTXSID8027169

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$CHROMATOGRAPHY: RETENTION_INDEX 1980.611
AC$CHROMATOGRAPHY: RETENTION_TIME 764.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0932000000-202af87cea2d1f7184ab
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 3 3
  87 20 20
  88 14 14
  89 57 57
  90 6 6
  91 2 2
  92 2 2
  93 2 2
  95 2 2
  97 19 19
  98 3 3
  99 16 16
  100 3 3
  101 53 53
  102 58 58
  103 406 406
  104 42 42
  105 23 23
  106 2 2
  107 7 7
  109 1 1
  111 8 8
  112 1 1
  113 16 16
  114 4 4
  115 19 19
  116 20 20
  117 233 233
  118 26 26
  119 28 28
  120 4 4
  121 2 2
  125 3 3
  126 1 1
  127 9 9
  128 2 2
  129 187 187
  130 51 51
  131 94 94
  132 17 17
  133 182 182
  134 28 28
  135 17 17
  136 2 2
  139 1 1
  141 7 7
  142 5 5
  143 117 117
  144 16 16
  145 17 17
  146 4 4
  147 999 999
  148 163 163
  149 107 107
  150 14 14
  151 7 7
  153 9 9
  154 1 1
  155 5 5
  156 2 2
  157 85 85
  158 12 12
  159 10 10
  160 2 2
  161 11 11
  162 1 1
  163 12 12
  164 2 2
  165 1 1
  169 23 23
  170 3 3
  171 26 26
  172 4 4
  173 6 6
  174 1 1
  175 20 20
  176 3 3
  177 9 9
  178 1 1
  185 1 1
  187 2 2
  188 1 1
  189 124 124
  190 35 35
  191 73 73
  192 16 16
  193 7 7
  194 1 1
  195 1 1
  197 13 13
  198 2 2
  199 2 2
  200 1 1
  201 6 6
  202 2 2
  203 15 15
  204 115 115
  205 210 210
  206 47 47
  207 39 39
  208 8 8
  209 3 3
  211 1 1
  215 7 7
  216 2 2
  217 248 248
  218 55 55
  219 49 49
  220 20 20
  221 56 56
  222 15 15
  223 8 8
  227 4 4
  228 1 1
  229 30 30
  230 9 9
  231 16 16
  232 5 5
  233 2 2
  235 1 1
  241 4 4
  242 1 1
  243 10 10
  244 4 4
  245 20 20
  246 5 5
  247 3 3
  249 1 1
  250 1 1
  257 3 3
  258 1 1
  259 5 5
  261 2 2
  263 1 1
  265 5 5
  266 1 1
  269 6 6
  270 1 1
  271 4 4
  272 1 1
  277 41 41
  278 16 16
  279 10 10
  280 2 2
  281 1 1
  289 1 1
  291 25 25
  292 219 219
  293 74 74
  294 37 37
  295 8 8
  296 2 2
  304 5 5
  305 101 101
  306 37 37
  307 34 34
  308 10 10
  309 3 3
  310 1 1
  315 5 5
  316 1 1
  317 4 4
  318 5 5
  319 97 97
  320 36 36
  321 24 24
  322 5 5
  323 1 1
  330 1 1
  331 18 18
  332 17 17
  333 217 217
  334 81 81
  335 39 39
  336 10 10
  337 2 2
  343 2 2
  344 1 1
  345 13 13
  346 5 5
  347 2 2
  349 1 1
  358 2 2
  359 36 36
  360 14 14
  361 8 8
  362 1 1
  379 3 3
  380 1 1
  389 1 1
  390 1 1
  393 4 4
  394 2 2
  395 1 1
  405 4 4
  406 5 5
  407 3 3
  408 1 1
  421 3 3
  422 5 5
  423 29 29
  424 16 16
  425 7 7
  426 2 2
  432 1 1
  433 18 18
  434 13 13
  435 20 20
  436 10 10
  437 5 5
  438 1 1
//