ACCESSION: MSBNK-Osaka_Univ-OUF00169
RECORD_TITLE: D-Glucaric acid; GC-EI-TOF; MS; n TMS; RT:769.969 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$NAME: D-Glucarate
CH$NAME: D-Glucaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₈
CH$EXACT_MASS: 210.03757
CH$SMILES: OC(=O)C(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
CH$LINK: CAS 87-73-0
CH$LINK: CHEBI 16002 30612
CH$LINK: CHEMSPIDER 30577
CH$LINK: PUBCHEM CID:33037
CH$LINK: INCHIKEY DSLZVSRJTYRBFB-LLEIAEIESA-N
CH$LINK: COMPTOX DTXSID60859455

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$CHROMATOGRAPHY: RETENTION_INDEX 1994.869
AC$CHROMATOGRAPHY: RETENTION_TIME 769.969 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000w-0934000000-065f1d82bf37b3646812
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 3 3
  87 17 17
  88 3 3
  89 8 8
  92 2 2
  93 2 2
  94 1 1
  95 5 5
  96 2 2
  99 19 19
  100 5 5
  101 30 30
  102 88 88
  103 92 92
  104 8 8
  105 6 6
  107 1 1
  109 2 2
  110 1 1
  111 5 5
  112 3 3
  113 8 8
  114 1 1
  115 18 18
  116 9 9
  117 44 44
  118 5 5
  119 19 19
  120 2 2
  126 1 1
  127 13 13
  128 3 3
  129 72 72
  130 44 44
  131 101 101
  132 16 16
  133 180 180
  134 24 24
  135 13 13
  136 1 1
  137 1 1
  139 1 1
  140 1 1
  141 6 6
  142 7 7
  143 227 227
  144 27 27
  145 17 17
  146 4 4
  147 999 999
  148 170 170
  149 113 113
  150 13 13
  151 5 5
  154 1 1
  155 4 4
  156 2 2
  157 9 9
  159 6 6
  161 7 7
  162 3 3
  163 6 6
  165 1 1
  169 6 6
  170 4 4
  171 62 62
  172 6 6
  173 8 8
  174 1 1
  175 13 13
  176 2 2
  177 7 7
  183 7 7
  185 1 1
  187 3 3
  189 148 148
  190 36 36
  191 60 60
  192 10 10
  193 10 10
  197 1 1
  198 1 1
  200 1 1
  201 5 5
  203 8 8
  204 61 61
  205 18 18
  206 8 8
  207 29 29
  208 5 5
  209 3 3
  210 2 2
  211 2 2
  214 1 1
  215 5 5
  216 3 3
  217 127 127
  218 26 26
  219 62 62
  220 17 17
  221 98 98
  222 23 23
  223 11 11
  224 2 2
  226 2 2
  227 1 1
  229 9 9
  230 2 2
  231 13 13
  232 2 2
  233 2 2
  237 3 3
  238 1 1
  241 1 1
  242 2 2
  244 2 2
  245 23 23
  246 5 5
  247 2 2
  249 1 1
  250 1 1
  253 2 2
  254 1 1
  255 2 2
  256 1 1
  257 11 11
  258 1 1
  259 3 3
  261 1 1
  263 4 4
  264 3 3
  265 2 2
  268 1 1
  270 1 1
  271 1 1
  277 43 43
  278 21 21
  279 9 9
  280 5 5
  281 1 1
  285 1 1
  289 1 1
  291 25 25
  292 237 237
  293 132 132
  294 53 53
  295 13 13
  296 2 2
  297 1 1
  299 1 1
  301 1 1
  303 1 1
  304 4 4
  305 86 86
  306 51 51
  307 23 23
  308 7 7
  309 2 2
  312 2 2
  317 1 1
  318 2 2
  319 6 6
  320 4 4
  321 8 8
  322 4 4
  323 2 2
  331 4 4
  332 37 37
  333 532 532
  334 360 360
  335 148 148
  336 46 46
  337 8 8
  338 1 1
  339 1 1
  345 10 10
  346 8 8
  347 5 5
  348 1 1
  351 2 2
  354 1 1
  357 1 1
  362 1 1
  363 3 3
  364 1 1
  370 1 1
  372 4 4
  373 24 24
  374 17 17
  375 7 7
  376 2 2
  377 1 1
  379 5 5
  380 3 3
  381 4 4
  382 1 1
  385 1 1
  390 2 2
  391 1 1
  392 2 2
  393 8 8
  394 5 5
  395 5 5
  403 1 1
  404 1 1
  406 2 2
  417 1 1
  419 12 12
  420 8 8
  421 5 5
  422 8 8
  423 23 23
  424 19 19
  425 10 10
  426 1 1
  427 1 1
  433 1 1
  435 8 8
  436 9 9
  437 3 3
  445 1 1
  446 2 2
  447 8 8
  448 7 7
  449 2 2
  453 1 1
  462 1 1
  464 2 2
  477 1 1
  493 1 1
  497 1 1
//