ACCESSION: MSBNK-GL_Sciences_Inc-GLS00111
RECORD_TITLE: 5-Dehydroquinic acid; EI-B; MS; n TMS; RT: 779.12 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$NAME: 5-Dehydroquinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H10O6
CH$EXACT_MASS: 190.04774
CH$SMILES: OC(=O)[C@@](O)(C1)CC(=O)[C@@H](O)[C@H](O)1
CH$IUPAC: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
CH$LINK: CHEBI
17947
CH$LINK: KEGG
C00944
CH$LINK: PUBCHEM 4196
CH$LINK: INCHIKEY
WVMWZWGZRAXUBK-SYTVJDICSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 1911
AC$CHROMATOGRAPHY: RETENTION_TIME 779.12
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-006t-0964100000-43f6105696288554732d
PK$NUM_PEAK: 395
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//
