MassBank Record: OUF00169



 D-Glucaric acid; GC-EI-TOF; MS; n TMS; RT:769.969 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00169
RECORD_TITLE: D-Glucaric acid; GC-EI-TOF; MS; n TMS; RT:769.969 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$NAME: D-Glucarate CH$NAME: D-Glucaric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H10O8 CH$EXACT_MASS: 210.03757 CH$SMILES: OC(=O)C(O)C(O)C(O)C(O)C(O)=O CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 CH$LINK: CAS 87-73-0 CH$LINK: CHEBI 16002 30612 CH$LINK: CHEMSPIDER 30577 CH$LINK: PUBCHEM 33037 CH$LINK: INCHIKEY DSLZVSRJTYRBFB-LLEIAEIESA-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$CHROMATOGRAPHY: RETENTION_INDEX 1994.869 AC$CHROMATOGRAPHY: RETENTION_TIME 769.969 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-000w-0934000000-065f1d82bf37b3646812 PK$NUM_PEAK: 232 PK$PEAK: m/z int. rel.int. 85 15 15 86 3 3 87 17 17 88 3 3 89 8 8 92 2 2 93 2 2 94 1 1 95 5 5 96 2 2 99 19 19 100 5 5 101 30 30 102 88 88 103 92 92 104 8 8 105 6 6 107 1 1 109 2 2 110 1 1 111 5 5 112 3 3 113 8 8 114 1 1 115 18 18 116 9 9 117 44 44 118 5 5 119 19 19 120 2 2 126 1 1 127 13 13 128 3 3 129 72 72 130 44 44 131 101 101 132 16 16 133 180 180 134 24 24 135 13 13 136 1 1 137 1 1 139 1 1 140 1 1 141 6 6 142 7 7 143 227 227 144 27 27 145 17 17 146 4 4 147 999 999 148 170 170 149 113 113 150 13 13 151 5 5 154 1 1 155 4 4 156 2 2 157 9 9 159 6 6 161 7 7 162 3 3 163 6 6 165 1 1 169 6 6 170 4 4 171 62 62 172 6 6 173 8 8 174 1 1 175 13 13 176 2 2 177 7 7 183 7 7 185 1 1 187 3 3 189 148 148 190 36 36 191 60 60 192 10 10 193 10 10 197 1 1 198 1 1 200 1 1 201 5 5 203 8 8 204 61 61 205 18 18 206 8 8 207 29 29 208 5 5 209 3 3 210 2 2 211 2 2 214 1 1 215 5 5 216 3 3 217 127 127 218 26 26 219 62 62 220 17 17 221 98 98 222 23 23 223 11 11 224 2 2 226 2 2 227 1 1 229 9 9 230 2 2 231 13 13 232 2 2 233 2 2 237 3 3 238 1 1 241 1 1 242 2 2 244 2 2 245 23 23 246 5 5 247 2 2 249 1 1 250 1 1 253 2 2 254 1 1 255 2 2 256 1 1 257 11 11 258 1 1 259 3 3 261 1 1 263 4 4 264 3 3 265 2 2 268 1 1 270 1 1 271 1 1 277 43 43 278 21 21 279 9 9 280 5 5 281 1 1 285 1 1 289 1 1 291 25 25 292 237 237 293 132 132 294 53 53 295 13 13 296 2 2 297 1 1 299 1 1 301 1 1 303 1 1 304 4 4 305 86 86 306 51 51 307 23 23 308 7 7 309 2 2 312 2 2 317 1 1 318 2 2 319 6 6 320 4 4 321 8 8 322 4 4 323 2 2 331 4 4 332 37 37 333 532 532 334 360 360 335 148 148 336 46 46 337 8 8 338 1 1 339 1 1 345 10 10 346 8 8 347 5 5 348 1 1 351 2 2 354 1 1 357 1 1 362 1 1 363 3 3 364 1 1 370 1 1 372 4 4 373 24 24 374 17 17 375 7 7 376 2 2 377 1 1 379 5 5 380 3 3 381 4 4 382 1 1 385 1 1 390 2 2 391 1 1 392 2 2 393 8 8 394 5 5 395 5 5 403 1 1 404 1 1 406 2 2 417 1 1 419 12 12 420 8 8 421 5 5 422 8 8 423 23 23 424 19 19 425 10 10 426 1 1 427 1 1 433 1 1 435 8 8 436 9 9 437 3 3 445 1 1 446 2 2 447 8 8 448 7 7 449 2 2 453 1 1 462 1 1 464 2 2 477 1 1 493 1 1 497 1 1 //