ACCESSION: MSBNK-GL_Sciences_Inc-GLS00016
RECORD_TITLE: 3-Phenylpropionic acid; EI-B; MS; 1 TMS; RT: 538.10 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$NAME: 3-Phenylpropionic acid
CH$NAME: Hydrocinnamate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀O₂
CH$EXACT_MASS: 150.06808
CH$SMILES: OC(=O)CCc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
CH$LINK: CAS 501-52-0
CH$LINK: CHEBI 28631
CH$LINK: KEGG C05629
CH$LINK: PUBCHEM 7943
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047064

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$CHROMATOGRAPHY: RETENTION_INDEX 1425
AC$CHROMATOGRAPHY: RETENTION_TIME 538.10
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution

PK$SPLASH: splash10-0udi-1940000000-4bdbde45f0dac2b3ec59
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//