MassBank Record: OUF00220



 D-Xylulose; GC-EI-TOF; MS; n TMS; RT:627.950 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00220
RECORD_TITLE: D-Xylulose; GC-EI-TOF; MS; n TMS; RT:627.950 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$NAME: D-Xylulose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H10O5 CH$EXACT_MASS: 150.05282 CH$SMILES: OCC(O)C(O)C(=O)CO CH$IUPAC: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 CH$LINK: CAS 551-84-8 CH$LINK: CHEBI 17140 CH$LINK: CHEMSPIDER 4451524 CH$LINK: PUBCHEM 5289590 CH$LINK: INCHIKEY ZAQJHHRNXZUBTE-WUJLRWPWSA-N
AC$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 1657.579 AC$CHROMATOGRAPHY: RETENTION_TIME 627.950 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00kb-0930000000-c3a525ee2ad524114f0d PK$NUM_PEAK: 218 PK$PEAK: m/z int. rel.int. 85 23 23 86 2 2 87 13 13 88 21 21 89 275 275 90 24 24 95 5 5 96 13 13 97 1 1 98 16 16 99 1 1 100 36 36 101 52 52 102 18 18 103 347 347 104 22 22 105 39 39 107 4 4 108 3 3 111 4 4 112 3 3 113 9 9 114 53 53 115 28 28 116 25 25 117 668 668 118 63 63 119 43 43 120 9 9 122 4 4 123 3 3 125 2 2 126 18 18 127 3 3 128 5 5 129 29 29 130 17 17 131 65 65 132 16 16 133 223 223 134 18 18 135 12 12 136 3 3 137 8 8 139 10 10 141 3 3 142 53 53 143 30 30 144 15 15 145 14 14 146 3 3 147 999 999 148 116 116 149 89 89 150 5 5 154 10 10 155 4 4 156 11 11 157 11 11 158 16 16 159 37 37 161 9 9 162 6 6 163 56 56 168 5 5 170 17 17 171 1 1 172 62 62 173 380 380 174 51 51 175 33 33 176 1 1 177 16 16 178 5 5 181 6 6 182 4 4 183 2 2 184 6 6 186 15 15 187 6 6 188 9 9 189 24 24 190 6 6 191 32 32 192 11 11 193 8 8 195 2 2 198 5 5 199 6 6 200 16 16 201 41 41 202 32 32 203 23 23 204 23 23 205 498 498 206 89 89 207 57 57 208 4 4 209 1 1 213 3 3 214 18 18 216 25 25 217 43 43 218 7 7 219 18 18 220 8 8 221 10 10 222 15 15 223 7 7 224 4 4 225 7 7 226 2 2 227 1 1 228 14 14 229 2 2 230 8 8 231 5 5 232 14 14 233 4 4 234 3 3 235 6 6 236 2 2 238 6 6 239 3 3 240 2 2 241 7 7 242 4 4 243 2 2 244 5 5 246 14 14 247 2 2 249 6 6 256 1 1 258 4 4 259 2 2 260 11 11 262 9 9 263 256 256 264 70 70 265 24 24 266 3 3 267 3 3 268 5 5 269 5 5 273 1 1 275 1 1 276 2 2 277 3 3 281 2 2 286 5 5 288 7 7 289 4 4 290 4 4 291 19 19 293 2 2 294 1 1 296 1 1 297 1 1 302 8 8 303 3 3 305 2 2 306 2 2 309 5 5 311 1 1 313 1 1 315 3 3 317 3 3 318 11 11 319 1 1 320 6 6 325 1 1 332 3 3 334 3 3 335 9 9 336 3 3 337 10 10 338 4 4 343 1 1 344 3 3 345 3 3 346 1 1 347 7 7 353 2 2 361 1 1 362 3 3 363 2 2 364 8 8 365 9 9 366 3 3 375 1 1 377 2 2 380 3 3 382 2 2 384 2 2 390 3 3 392 3 3 394 3 3 396 2 2 403 2 2 410 2 2 417 1 1 421 13 13 429 3 3 432 3 3 436 1 1 438 5 5 453 5 5 463 1 1 467 4 4 468 2 2 469 3 3 471 1 1 474 2 2 484 3 3 487 2 2 490 1 1 494 1 1 498 3 3 //