ACCESSION: MSBNK-GL_Sciences_Inc-GLS00115
RECORD_TITLE: 4-HydroxyMandelic acid; EI-B; MS; 3 TMS; RT: 726.11 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$NAME: 4-HydroxyMandelic acid
CH$NAME: 4-HydroxyMandelate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.04226
CH$SMILES: Oc(c1)ccc(c1)[C@H](O)C(O)=O
CH$IUPAC: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
CH$LINK: CHEBI
32802
CH$LINK: KEGG
C03198
CH$LINK: PUBCHEM 6075
CH$LINK: INCHIKEY
YHXHKYRQLYQUIH-ZETCQYMHSA-N
AC$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 1792
AC$CHROMATOGRAPHY: RETENTION_TIME 726.11
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-0290000000-38308ac9ef66863f75d6
PK$NUM_PEAK: 382
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//
