ACCESSION: MSBNK-Metabolon-MT000037
RECORD_TITLE: 3-Phenylpropionic acid; LC-ESI-IT; MS2; m/z: 149.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 3-Phenylpropionic acid
CH$NAME: 3-phenylpropionate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$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$LINK: HMDB HMDB00764
CH$LINK: KEGG C05629
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047064

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 149.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0900000000-b8bb01617b312682874b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  105.2 100.0 999
  106.2 8.4 84
  116.1 0.3 3
  117.1 0.3 3
  130.1 1.2 12
  131.1 1.4 14
  132.1 0.2 2
  134.1 0.1 1
  135.0 0.1 1
  148.1 0.5 5
  149.1 37.4 374
  150.1 4.7 47
//