ACCESSION: MSBNK-Keio_Univ-KO000408
RECORD_TITLE: 4-Coumaric 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 C024

CH$NAME: p-Coumarate
CH$NAME: 4-Hydroxycinnamic acid
CH$NAME: trans-4-Hydroxycinnamate
CH$NAME: p-Coumaric acid
CH$NAME: 4-Hydroxycinnamate
CH$NAME: 4-Coumarate
CH$NAME: 4-Coumaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS 7400-08-0 501-98-4
CH$LINK: CHEBI 32374
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM SID:4069
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: COMPTOX DTXSID30901076

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

PK$SPLASH: splash10-014i-0900000000-ccac7f071084bc660095
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  34.900 232673.5 8
  37.200 178218.0 6
  59.300 34653.5 1
  90.900 980199.0 35
  92.800 1287130.0 46
  100.700 39604.0 1
  103.800 34653.5 1
  104.400 54455.5 2
  107.400 74257.5 3
  117.100 232673.5 8
  118.500 381188.5 14
  119.000 27811909.0 999
  121.400 34653.5 1
  135.100 54455.5 2
  144.900 34653.5 1
  163.200 529703.5 19
//