ACCESSION: MSBNK-Osaka_Univ-OUF00152
RECORD_TITLE: D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:750.776 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$CHROMATOGRAPHY: RETENTION_INDEX 1946.218
AC$CHROMATOGRAPHY: RETENTION_TIME 750.776 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001j-0922000000-688eaa116a112a6450f9
PK$NUM_PEAK: 247
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 16 16
  87 24 24
  88 12 12
  89 302 302
  90 30 30
  91 16 16
  92 1 1
  93 3 3
  94 2 2
  95 1 1
  96 10 10
  97 3 3
  98 6 6
  99 32 32
  100 49 49
  101 52 52
  102 70 70
  103 362 362
  104 40 40
  105 75 75
  106 6 6
  107 1 1
  110 1 1
  111 10 10
  112 5 5
  113 15 15
  114 27 27
  115 32 32
  116 27 27
  117 61 61
  118 10 10
  119 39 39
  120 5 5
  121 3 3
  125 2 2
  126 11 11
  127 22 22
  128 12 12
  129 102 102
  130 55 55
  131 123 123
  132 27 27
  133 307 307
  134 44 44
  135 27 27
  136 3 3
  138 1 1
  139 1 1
  140 3 3
  141 7 7
  142 13 13
  143 274 274
  144 43 43
  145 32 32
  146 7 7
  147 999 999
  148 164 164
  149 112 112
  150 16 16
  151 8 8
  152 2 2
  153 1 1
  154 6 6
  155 4 4
  156 5 5
  157 13 13
  158 13 13
  159 12 12
  160 441 441
  161 69 69
  162 24 24
  163 44 44
  164 7 7
  165 3 3
  166 2 2
  167 1 1
  168 3 3
  169 2 2
  170 5 5
  171 117 117
  172 35 35
  173 25 25
  174 10 10
  175 18 18
  176 3 3
  177 17 17
  178 3 3
  179 2 2
  182 6 6
  183 8 8
  184 2 2
  185 3 3
  186 3 3
  187 7 7
  188 4 4
  189 185 185
  190 52 52
  191 80 80
  192 17 17
  193 9 9
  194 3 3
  198 1 1
  199 1 1
  200 5 5
  201 7 7
  202 3 3
  203 12 12
  204 99 99
  205 48 48
  206 15 15
  207 29 29
  208 6 6
  209 4 4
  210 3 3
  211 1 1
  212 1 1
  213 1 1
  214 17 17
  215 13 13
  216 10 10
  217 146 146
  218 37 37
  219 89 89
  220 27 27
  221 53 53
  222 13 13
  223 6 6
  224 2 2
  225 1 1
  228 5 5
  229 12 12
  230 9 9
  231 24 24
  232 9 9
  233 21 21
  234 7 7
  235 11 11
  236 4 4
  237 2 2
  240 3 3
  241 2 2
  242 3 3
  243 3 3
  244 3 3
  245 37 37
  246 12 12
  247 7 7
  248 3 3
  249 1 1
  251 1 1
  254 1 1
  255 1 1
  256 5 5
  257 6 6
  258 2 2
  259 1 1
  260 1 1
  261 5 5
  262 3 3
  263 4 4
  264 1 1
  265 2 2
  271 1 1
  273 2 2
  274 11 11
  275 3 3
  276 2 2
  277 28 28
  278 11 11
  279 5 5
  280 2 2
  282 2 2
  283 1 1
  284 1 1
  287 3 3
  288 2 2
  289 2 2
  290 1 1
  291 22 22
  292 156 156
  293 58 58
  294 26 26
  295 5 5
  296 1 1
  302 1 1
  303 1 1
  304 4 4
  305 68 68
  306 33 33
  307 18 18
  308 4 4
  314 3 3
  316 1 1
  317 1 1
  318 10 10
  319 8 8
  320 5 5
  321 6 6
  322 2 2
  328 3 3
  330 1 1
  331 1 1
  332 24 24
  333 748 748
  334 287 287
  335 140 140
  336 38 38
  337 14 14
  338 3 3
  344 1 1
  345 10 10
  346 4 4
  347 6 6
  348 3 3
  349 1 1
  351 1 1
  356 1 1
  360 1 1
  361 8 8
  362 2 2
  363 1 1
  364 1 1
  367 1 1
  377 1 1
  378 1 1
  379 2 2
  381 1 1
  388 1 1
  392 1 1
  393 11 11
  394 7 7
  395 3 3
  396 1 1
  397 1 1
  418 1 1
  419 6 6
  420 4 4
  421 2 2
  422 4 4
  423 47 47
  424 28 28
  425 13 13
  426 3 3
  437 1 1
  451 2 2
  452 2 2
//