ACCESSION: MSBNK-Keio_Univ-KO001707
RECORD_TITLE: 3-Phenylpropionic acid; LC-ESI-QQ; MS2; CE:20 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
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047064

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 149
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-7cb5eea800e6e65e5ea1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.800 163366.5 3
  70.700 9901.0 1
  76.900 103960.5 2
  87.100 59406.0 1
  89.100 84158.5 1
  92.800 39604.0 1
  94.500 9901.0 1
  103.200 118812.0 2
  103.500 29703.0 1
  104.900 22376260.0 348
  121.000 148515.0 2
  130.700 153465.5 2
  131.300 29703.0 1
  134.200 34653.5 1
  147.800 44554.5 1
  149.300 64212935.5 999
//