ACCESSION: MSBNK-Osaka_Univ-OUF00178
RECORD_TITLE: D-Glucuronic acid; GC-EI-TOF; MS; n TMS; RT:746.734 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$NAME: D-Glucuronate
CH$NAME: D-Glucuronic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₇
CH$EXACT_MASS: 194.04265
CH$SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
CH$LINK: CAS 6556-12-3
CH$LINK: CHEBI 130140
CH$LINK: CHEMSPIDER 590
CH$LINK: PUBCHEM 610
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N
CH$LINK: COMPTOX DTXSID50894097

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$CHROMATOGRAPHY: RETENTION_INDEX 1935.972
AC$CHROMATOGRAPHY: RETENTION_TIME 746.734 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001j-0923000000-8344b5905c77187d5d3f
PK$NUM_PEAK: 247
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 15 15
  87 16 16
  88 9 9
  89 281 281
  90 25 25
  91 10 10
  92 2 2
  94 2 2
  96 9 9
  97 3 3
  98 2 2
  99 27 27
  100 49 49
  101 48 48
  102 73 73
  103 351 351
  104 35 35
  105 75 75
  106 4 4
  107 2 2
  108 2 2
  111 9 9
  112 4 4
  113 9 9
  114 17 17
  115 30 30
  116 25 25
  117 55 55
  118 9 9
  119 34 34
  120 3 3
  121 2 2
  124 3 3
  125 4 4
  126 9 9
  127 15 15
  128 10 10
  129 102 102
  130 65 65
  131 124 124
  132 27 27
  133 314 314
  134 45 45
  135 24 24
  136 2 2
  137 1 1
  139 2 2
  140 3 3
  141 5 5
  142 11 11
  143 254 254
  144 36 36
  145 26 26
  146 8 8
  147 999 999
  148 164 164
  149 112 112
  150 11 11
  151 6 6
  152 1 1
  153 1 1
  154 6 6
  155 2 2
  156 2 2
  157 11 11
  158 8 8
  159 9 9
  160 492 492
  161 75 75
  162 26 26
  163 39 39
  164 6 6
  165 3 3
  166 3 3
  167 1 1
  168 3 3
  169 2 2
  170 5 5
  171 102 102
  172 38 38
  173 20 20
  174 7 7
  175 14 14
  176 4 4
  177 18 18
  178 1 1
  179 3 3
  182 8 8
  183 7 7
  184 1 1
  185 4 4
  186 1 1
  187 4 4
  188 5 5
  189 167 167
  190 49 49
  191 79 79
  192 15 15
  193 8 8
  194 1 1
  195 2 2
  196 3 3
  198 1 1
  199 1 1
  200 3 3
  201 6 6
  202 2 2
  203 12 12
  204 87 87
  205 45 45
  206 12 12
  207 24 24
  208 8 8
  210 5 5
  211 1 1
  212 1 1
  214 14 14
  215 11 11
  216 13 13
  217 139 139
  218 34 34
  219 85 85
  220 23 23
  221 53 53
  222 13 13
  223 7 7
  224 2 2
  226 2 2
  227 1 1
  228 4 4
  229 5 5
  230 10 10
  231 19 19
  232 10 10
  233 17 17
  234 8 8
  235 13 13
  236 4 4
  237 2 2
  238 1 1
  240 3 3
  241 1 1
  242 3 3
  243 2 2
  244 1 1
  245 31 31
  246 12 12
  247 5 5
  248 2 2
  253 1 1
  255 3 3
  256 6 6
  257 7 7
  258 5 5
  259 1 1
  261 5 5
  262 5 5
  263 4 4
  264 1 1
  265 4 4
  267 2 2
  268 1 1
  272 1 1
  273 1 1
  274 14 14
  275 5 5
  276 1 1
  277 22 22
  278 13 13
  279 4 4
  282 3 3
  283 4 4
  287 2 2
  288 1 1
  289 3 3
  291 24 24
  292 209 209
  293 128 128
  294 51 51
  295 12 12
  296 1 1
  303 2 2
  304 4 4
  305 69 69
  306 55 55
  307 26 26
  308 6 6
  309 5 5
  314 9 9
  315 4 4
  317 2 2
  318 3 3
  319 10 10
  320 7 7
  321 7 7
  322 4 4
  323 1 1
  324 2 2
  328 3 3
  329 2 2
  330 3 3
  332 35 35
  333 678 678
  334 456 456
  335 186 186
  336 67 67
  337 17 17
  338 5 5
  339 1 1
  344 1 1
  345 6 6
  346 5 5
  347 7 7
  348 4 4
  349 3 3
  351 1 1
  361 3 3
  362 3 3
  363 1 1
  364 2 2
  368 1 1
  371 2 2
  376 1 1
  377 3 3
  378 1 1
  379 1 1
  386 1 1
  388 1 1
  392 1 1
  393 9 9
  394 6 6
  395 5 5
  418 3 3
  419 8 8
  420 5 5
  422 4 4
  423 28 28
  424 22 22
  425 10 10
  426 3 3
  454 1 1
  457 1 1
  461 2 2
  474 1 1
  491 1 1
  496 1 1
//