MassBank Record: KO000408

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4-Coumaric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID30901076
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM SID:4069

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.
  34.9 232674.0 8.0
  37.2 178218.0 6.0
  59.3 34653.5 1.0
  90.9 980199.0 35.0
  92.8 1287130.0 46.0
  100.7 39604.0 1.0
  103.8 34653.5 1.0
  104.4 54455.5 2.0
  107.4 74257.5 3.0
  117.1 232674.0 8.0
  118.5 381188.0 14.0
  119.0 2.78119E7 999.0
  121.4 34653.5 1.0
  135.1 54455.5 2.0
  144.9 34653.5 1.0
  163.2 529704.0 19.0
//