MassBank Record: OUF00152



 D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:750.776 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00152
RECORD_TITLE: D-(+)-Galacturonic acid; GC-EI-TOF; MS; n TMS; RT:750.776 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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 //