ACCESSION: MSBNK-Osaka_Univ-OUF00177
RECORD_TITLE: D-Glucuronic acid; GC-EI-TOF; MS; n TMS; RT:739.694 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$CHROMATOGRAPHY: RETENTION_INDEX 1918.128
AC$CHROMATOGRAPHY: RETENTION_TIME 739.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-01qa-0923000000-944ace8c14e8a2053804
PK$NUM_PEAK: 300
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 28 28
  87 24 24
  88 11 11
  89 223 223
  90 22 22
  91 12 12
  92 3 3
  93 2 2
  94 2 2
  95 2 2
  96 2 2
  97 4 4
  98 7 7
  99 31 31
  100 49 49
  101 50 50
  102 65 65
  103 144 144
  104 20 20
  105 117 117
  106 13 13
  107 5 5
  108 1 1
  109 1 1
  110 4 4
  111 9 9
  112 10 10
  113 16 16
  114 47 47
  115 37 37
  116 27 27
  117 51 51
  118 9 9
  119 27 27
  120 4 4
  121 3 3
  122 1 1
  123 1 1
  124 1 1
  125 2 2
  126 10 10
  127 20 20
  128 23 23
  129 96 96
  130 54 54
  131 114 114
  132 28 28
  133 236 236
  134 38 38
  135 24 24
  136 3 3
  137 1 1
  138 2 2
  139 2 2
  140 4 4
  141 7 7
  142 22 22
  143 255 255
  144 39 39
  145 33 33
  146 8 8
  147 981 981
  148 162 162
  149 108 108
  150 14 14
  151 9 9
  152 6 6
  153 2 2
  154 4 4
  155 4 4
  156 6 6
  157 14 14
  158 24 24
  159 14 14
  160 999 999
  161 145 145
  162 51 51
  163 42 42
  164 7 7
  165 4 4
  166 3 3
  167 1 1
  168 8 8
  169 4 4
  170 7 7
  171 98 98
  172 28 28
  173 24 24
  174 14 14
  175 19 19
  176 4 4
  177 11 11
  178 2 2
  179 1 1
  180 1 1
  181 1 1
  182 5 5
  183 3 3
  184 2 2
  185 4 4
  186 9 9
  187 5 5
  188 5 5
  189 196 196
  190 55 55
  191 83 83
  192 20 20
  193 11 11
  194 3 3
  195 1 1
  196 1 1
  198 4 4
  199 2 2
  200 6 6
  201 7 7
  202 4 4
  203 11 11
  204 96 96
  205 33 33
  206 13 13
  207 29 29
  208 7 7
  209 4 4
  210 6 6
  211 1 1
  212 1 1
  213 2 2
  214 5 5
  215 14 14
  216 40 40
  217 154 154
  218 40 40
  219 89 89
  220 24 24
  221 60 60
  222 18 18
  223 9 9
  224 3 3
  225 1 1
  226 3 3
  227 2 2
  228 8 8
  229 9 9
  230 10 10
  231 35 35
  232 18 18
  233 14 14
  234 11 11
  235 4 4
  236 2 2
  237 2 2
  238 1 1
  239 1 1
  240 7 7
  241 5 5
  242 6 6
  243 6 6
  244 7 7
  245 25 25
  246 16 16
  247 9 9
  248 5 5
  249 3 3
  250 2 2
  251 1 1
  252 1 1
  253 1 1
  254 2 2
  255 2 2
  256 14 14
  257 10 10
  258 4 4
  259 2 2
  260 2 2
  261 5 5
  262 13 13
  263 10 10
  264 4 4
  265 4 4
  266 2 2
  267 1 1
  268 2 2
  269 2 2
  270 1 1
  271 1 1
  272 3 3
  273 3 3
  274 45 45
  275 23 23
  276 9 9
  277 30 30
  278 19 19
  279 11 11
  280 3 3
  281 1 1
  282 2 2
  283 1 1
  284 2 2
  285 1 1
  286 2 2
  287 1 1
  288 2 2
  289 2 2
  290 2 2
  291 23 23
  292 50 50
  293 29 29
  294 13 13
  295 4 4
  300 1 1
  302 3 3
  303 4 4
  304 5 5
  305 70 70
  306 54 54
  307 26 26
  308 10 10
  309 2 2
  314 30 30
  315 18 18
  316 6 6
  317 3 3
  318 8 8
  319 9 9
  320 6 6
  321 6 6
  322 3 3
  323 1 1
  325 1 1
  328 1 1
  329 1 1
  330 2 2
  331 4 4
  332 25 25
  333 765 765
  334 404 404
  335 175 175
  336 57 57
  337 16 16
  338 3 3
  339 1 1
  344 1 1
  345 7 7
  346 5 5
  347 5 5
  348 3 3
  349 1 1
  350 1 1
  351 3 3
  352 1 1
  353 1 1
  360 1 1
  361 4 4
  362 3 3
  363 4 4
  364 59 59
  365 42 42
  366 18 18
  367 8 8
  368 2 2
  369 1 1
  374 1 1
  376 2 2
  377 1 1
  378 1 1
  379 3 3
  380 2 2
  381 1 1
  388 10 10
  389 8 8
  390 3 3
  391 1 1
  392 1 1
  393 12 12
  394 10 10
  395 7 7
  396 3 3
  404 2 2
  405 1 1
  406 1 1
  408 1 1
  409 1 1
  418 1 1
  419 5 5
  420 5 5
  421 3 3
  422 5 5
  423 34 34
  424 30 30
  425 13 13
  426 5 5
  427 1 1
  435 1 1
  447 1 1
  450 1 1
  451 1 1
  452 1 1
  478 2 2
  479 1 1
//