ACCESSION: MSBNK-GL_Sciences_Inc-GLS00171
RECORD_TITLE: Xylitol; EI-B; MS; 5 TMS; RT: 1734.11 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
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
17151
CH$LINK: KEGG
C00379
CH$LINK: PUBCHEM 3669
CH$LINK: INCHIKEY
HEBKCHPVOIAQTA-SCDXWVJYSA-N
CH$LINK: COMPTOX
DTXSID7042514
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1734
AC$CHROMATOGRAPHY: RETENTION_TIME 698.70
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 5 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0gb9-0983000000-a3ba95772bec5304c32d
PK$NUM_PEAK: 386
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//
