ACCESSION: MSBNK-GL_Sciences_Inc-GLS00056
RECORD_TITLE: Prephenic acid; EI-B; MS; n TMS; RT: 631.52 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: GL Sciences Inc.
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$NAME: Prephenic acid
CH$NAME: Prephenate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H10O6
CH$EXACT_MASS: 226.04774
CH$SMILES: OC(=O)C(=O)C[C@@](C=1)(C=C[C@@H](O)C1)C(O)=O
CH$IUPAC: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+
CH$LINK: CAS
126-49-8
CH$LINK: CHEBI
16666
CH$LINK: KEGG
C00254
CH$LINK: PUBCHEM 3553
CH$LINK: INCHIKEY
FPWMCUPFBRFMLH-XGAOUMNUSA-N
CH$LINK: COMPTOX
DTXSID70894110
AC$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 1597
AC$CHROMATOGRAPHY: RETENTION_TIME 631.52
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014u-6920000000-ef53f0db72ce3c5aa0c4
PK$NUM_PEAK: 359
PK$PEAK: m/z int. rel.int.
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