MassBank Record: KO001706



 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001706
RECORD_TITLE: 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 149 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0900000000-56bd4f79b41d2e676de8 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.000 287129.0 1 76.400 24752.5 1 87.400 24752.5 1 89.000 19802.0 1 94.700 19802.0 1 103.900 19802.0 1 104.900 11000011.0 18 114.800 39604.0 1 116.000 69307.0 1 130.900 64356.5 1 147.900 306931.0 1 149.100 594906535.5 999 167.500 202970.5 1 //