MassBank Record: KO001708



 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001708
RECORD_TITLE: 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P109

CH$NAME: 3-Phenylpropionate CH$NAME: 3-Phenyl-propionic acid CH$NAME: Phenylpropanoate CH$NAME: 3-Phenylpropanoic acid CH$NAME: 3-Phenylpropionic acid CH$COMPOUND_CLASS: N/A 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: KEGG C05629 CH$LINK: NIKKAJI J2.601H CH$LINK: PUBCHEM SID:7943
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 149 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052b-2900000000-b4b013241fad936a6040 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.200 138614.0 233 74.800 39604.0 67 77.100 163366.5 275 103.200 69307.0 117 105.300 351485.5 591 121.200 54455.5 92 130.600 24752.5 42 149.000 594060.0 999 //