ACCESSION: MSBNK-Keio_Univ-KO000444
RECORD_TITLE: 2-Coumaric acid; LC-ESI-QQ; MS2; CE:40 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 C039

CH$NAME: o-Coumarate
CH$NAME: trans-2-Hydroxycinnamate
CH$NAME: trans-2-Hydroxycinnamic acid
CH$NAME: 2-Coumaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
CH$LINK: CAS 614-60-8
CH$LINK: CHEBI 18125
CH$LINK: KEGG C01772
CH$LINK: NIKKAJI J55.415D
CH$LINK: PUBCHEM SID:4905
CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID10883240

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-7900000000-a641b2c2528f829e8ac1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.800 29703.0 11
  65.200 500000.5 188
  89.100 94059.5 35
  91.100 504951.0 190
  93.000 2356438.0 886
  104.200 14851.5 6
  105.800 29703.0 11
  117.200 1623764.0 610
  119.000 2658418.5 999
//