ACCESSION: MSBNK-Osaka_Univ-OUF00151
RECORD_TITLE: D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:742.491 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$NAME: D-(+)-Galacturonic acid
CH$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$LINK: CAS 685-73-4
CH$LINK: CHEBI 130140
CH$LINK: CHEMSPIDER 590
CH$LINK: PUBCHEM 610
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-YMDCURPLSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1925.216
AC$CHROMATOGRAPHY: RETENTION_TIME 742.491 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-01qa-0923000000-4fc8123f185ffcba41fa
PK$NUM_PEAK: 279
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 27 27
  87 25 25
  88 11 11
  89 233 233
  90 22 22
  91 13 13
  92 2 2
  93 3 3
  94 3 3
  95 3 3
  96 2 2
  97 4 4
  98 8 8
  99 33 33
  100 45 45
  101 52 52
  102 61 61
  103 157 157
  104 20 20
  105 104 104
  106 12 12
  107 5 5
  108 1 1
  109 1 1
  110 4 4
  111 10 10
  112 11 11
  113 16 16
  114 45 45
  115 39 39
  116 27 27
  117 52 52
  118 10 10
  119 29 29
  120 5 5
  121 3 3
  122 1 1
  123 1 1
  124 2 2
  125 3 3
  126 11 11
  127 20 20
  128 22 22
  129 98 98
  130 46 46
  131 113 113
  132 24 24
  133 245 245
  134 37 37
  135 24 24
  136 3 3
  137 1 1
  138 2 2
  139 2 2
  140 5 5
  141 9 9
  142 22 22
  143 280 280
  144 41 41
  145 34 34
  146 8 8
  147 999 999
  148 162 162
  149 110 110
  150 15 15
  151 9 9
  152 6 6
  153 2 2
  154 4 4
  155 5 5
  156 7 7
  157 14 14
  158 24 24
  159 14 14
  160 812 812
  161 113 113
  162 40 40
  163 42 42
  164 8 8
  165 4 4
  166 4 4
  167 1 1
  168 10 10
  169 4 4
  170 9 9
  171 112 112
  172 29 29
  173 25 25
  174 16 16
  175 18 18
  176 4 4
  177 11 11
  178 2 2
  179 1 1
  181 1 1
  182 5 5
  183 3 3
  184 2 2
  185 4 4
  186 8 8
  187 5 5
  188 5 5
  189 205 205
  190 53 53
  191 83 83
  192 17 17
  193 10 10
  194 4 4
  195 1 1
  196 1 1
  198 4 4
  199 2 2
  200 7 7
  201 7 7
  202 4 4
  203 10 10
  204 106 106
  205 33 33
  206 13 13
  207 27 27
  208 6 6
  209 4 4
  210 4 4
  211 1 1
  212 1 1
  213 1 1
  214 6 6
  215 13 13
  216 41 41
  217 154 154
  218 36 36
  219 96 96
  220 21 21
  221 56 56
  222 13 13
  223 8 8
  224 3 3
  225 1 1
  226 3 3
  227 1 1
  228 7 7
  229 8 8
  230 9 9
  231 36 36
  232 15 15
  233 13 13
  234 12 12
  235 4 4
  236 2 2
  237 1 1
  238 1 1
  239 1 1
  240 7 7
  241 3 3
  242 6 6
  243 5 5
  244 6 6
  245 26 26
  246 13 13
  247 7 7
  248 6 6
  249 3 3
  250 1 1
  251 1 1
  254 1 1
  255 1 1
  256 12 12
  257 7 7
  258 3 3
  259 2 2
  260 2 2
  261 6 6
  262 10 10
  263 7 7
  264 2 2
  265 3 3
  266 1 1
  267 1 1
  268 2 2
  269 1 1
  270 1 1
  272 2 2
  273 2 2
  274 33 33
  275 10 10
  276 4 4
  277 36 36
  278 14 14
  279 10 10
  280 3 3
  281 1 1
  282 2 2
  283 1 1
  284 1 1
  286 1 1
  288 1 1
  289 1 1
  290 2 2
  291 18 18
  292 34 34
  293 17 17
  294 8 8
  295 2 2
  302 2 2
  303 3 3
  304 5 5
  305 70 70
  306 34 34
  307 17 17
  308 6 6
  309 1 1
  314 18 18
  315 6 6
  316 3 3
  317 2 2
  318 12 12
  319 6 6
  320 4 4
  321 6 6
  322 2 2
  323 1 1
  328 2 2
  330 5 5
  331 4 4
  332 19 19
  333 816 816
  334 276 276
  335 139 139
  336 34 34
  337 10 10
  338 2 2
  344 3 3
  345 8 8
  346 3 3
  347 3 3
  348 2 2
  349 1 1
  351 3 3
  352 1 1
  353 1 1
  361 3 3
  362 1 1
  363 2 2
  364 36 36
  365 15 15
  366 7 7
  367 4 4
  368 1 1
  372 1 1
  373 1 1
  374 1 1
  376 1 1
  379 2 2
  380 1 1
  388 9 9
  389 4 4
  390 2 2
  391 1 1
  392 1 1
  393 13 13
  394 8 8
  395 6 6
  396 2 2
  397 1 1
  404 1 1
  418 1 1
  419 6 6
  420 3 3
  421 2 2
  422 4 4
  423 47 47
  424 26 26
  425 13 13
  426 4 4
  427 1 1
  451 1 1
  478 2 2
  479 1 1
//