ACCESSION: MSBNK-Osaka_Univ-OUF00492
RECORD_TITLE: Xylitol; GC-EI-TOF; MS; n TMS; RT:640.494 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$NAME: Xylitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂O₅
CH$EXACT_MASS: 152.06847
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)CO
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
CH$LINK: CAS 87-99-0
CH$LINK: CHEBI 15963 17151
CH$LINK: CHEMSPIDER 6646
CH$LINK: PUBCHEM 6912
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-SCDXWVJYSA-N
CH$LINK: COMPTOX DTXSID7042514

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$CHROMATOGRAPHY: RETENTION_INDEX 1684.877
AC$CHROMATOGRAPHY: RETENTION_TIME 640.494 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gba-0940000000-64e78d1e92fe9d145937
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 4 4
  87 25 25
  88 23 23
  89 96 96
  90 10 10
  91 5 5
  92 1 1
  93 1 1
  94 1 1
  95 2 2
  96 1 1
  97 6 6
  98 2 2
  99 16 16
  100 3 3
  101 99 99
  102 16 16
  103 994 994
  104 97 97
  105 48 48
  106 3 3
  107 1 1
  109 1 1
  111 10 10
  112 2 2
  113 22 22
  114 4 4
  115 23 23
  116 44 44
  117 346 346
  118 38 38
  119 34 34
  120 4 4
  121 2 2
  125 2 2
  126 1 1
  127 9 9
  128 2 2
  129 410 410
  130 53 53
  131 106 106
  132 16 16
  133 219 219
  134 31 31
  135 20 20
  136 2 2
  137 1 1
  139 1 1
  140 1 1
  141 5 5
  142 7 7
  143 39 39
  144 6 6
  145 16 16
  146 4 4
  147 944 944
  148 152 152
  149 101 101
  150 12 12
  151 6 6
  152 1 1
  153 5 5
  154 1 1
  155 16 16
  156 3 3
  157 71 71
  158 10 10
  159 9 9
  160 2 2
  161 9 9
  162 2 2
  163 13 13
  164 2 2
  165 1 1
  168 1 1
  169 4 4
  170 5 5
  171 10 10
  172 2 2
  173 4 4
  174 2 2
  175 25 25
  176 5 5
  177 13 13
  178 2 2
  179 2 2
  185 1 1
  187 2 2
  188 1 1
  189 108 108
  190 29 29
  191 89 89
  192 18 18
  193 8 8
  194 1 1
  201 3 3
  202 2 2
  203 44 44
  204 127 127
  205 286 286
  206 63 63
  207 38 38
  208 7 7
  209 2 2
  215 4 4
  216 4 4
  217 999 999
  218 237 237
  219 102 102
  220 17 17
  221 30 30
  222 7 7
  223 4 4
  224 1 1
  229 20 20
  230 7 7
  231 7 7
  232 2 2
  233 1 1
  242 3 3
  243 61 61
  244 15 15
  245 9 9
  246 1 1
  247 3 3
  249 1 1
  260 1 1
  263 1 1
  265 2 2
  277 35 35
  278 17 17
  279 8 8
  280 2 2
  291 14 14
  292 5 5
  293 3 3
  305 7 7
  306 15 15
  307 131 131
  308 42 42
  309 20 20
  310 4 4
  311 1 1
  317 20 20
  318 9 9
  319 114 114
  320 38 38
  321 18 18
  322 4 4
  323 1 1
  331 1 1
  332 15 15
  333 6 6
  334 3 3
  335 1 1
  395 5 5
  396 2 2
  397 1 1
  409 1 1
  422 2 2
  423 1 1
//