ACCESSION: MSBNK-Keio_Univ-KO000410
RECORD_TITLE: 4-Coumaric acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00kf-9500000000-9187edc4498ab4345e5a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  35.000 133663.5 57
  37.200 113861.5 49
  41.800 19802.0 9
  65.200 252475.5 108
  89.000 64356.5 28
  91.100 346535.0 149
  92.000 163366.5 70
  93.100 2326735.0 999
  104.000 108911.0 47
  116.300 34653.5 15
  116.900 618812.5 266
  119.000 1405942.0 604
  161.500 14851.5 6
//