MassBank Record: KO001708

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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)

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: COMPTOX DTXSID2047064
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$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.
  59.2 138614.0 233.0
  74.8 39604.0 67.0
  77.1 163366.0 275.0
  103.2 69307.0 117.0
  105.3 351486.0 591.0
  121.2 54455.5 92.0
  130.6 24752.5 42.0
  149.0 594060.0 999.0
//