ACCESSION: MSBNK-Osaka_Univ-OUF00220
RECORD_TITLE: D-Xylulose; GC-EI-TOF; MS; n TMS; RT:627.950 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$NAME: D-Xylulose
CH$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 CID:5289590
CH$LINK: INCHIKEY ZAQJHHRNXZUBTE-WUJLRWPWSA-N
CH$LINK: COMPTOX DTXSID70415364

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
//