ACCESSION: MSBNK-Keio_Univ-KO000409
RECORD_TITLE: 4-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 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 40 V

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

PK$SPLASH: splash10-014i-3900000000-5dc8af06da0120779cff
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  35.200 247525.0 29
  37.200 193069.5 23
  64.800 138614.0 16
  89.500 34653.5 4
  91.100 564357.0 67
  93.000 2930696.0 347
  101.400 39604.0 5
  103.800 128713.0 15
  105.900 29703.0 4
  117.100 806931.5 96
  119.100 8435652.0 999
  134.100 14851.5 2
//