MassBank Record: KO000513



 Caffeic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000513
RECORD_TITLE: Caffeic 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 C107

CH$NAME: Caffeate CH$NAME: 3,4-Dihydroxycinnamic acid CH$NAME: Caffeic acid CH$NAME: cis-Caffeic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.04226 CH$SMILES: OC(=O)C=Cc(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- CH$LINK: CAS 331-39-5 CH$LINK: CHEBI 17395 CH$LINK: KEGG C01481 CH$LINK: NIKKAJI J1.524E CH$LINK: PUBCHEM SID:4652
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 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0019-2900000000-71ad48cc68ef0b7fe30d PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 45.900 123762.5 20 73.200 44554.5 7 77.100 79208.0 13 78.900 648515.5 104 79.800 143564.5 23 80.400 14851.5 2 89.000 1153466.5 184 91.100 178218.0 28 91.700 59406.0 9 92.400 34653.5 6 93.100 113861.5 18 96.400 59406.0 9 96.900 1584160.0 253 105.000 39604.0 6 106.000 435644.0 70 107.100 816832.5 130 108.200 262376.5 42 109.200 163366.5 26 116.900 539604.5 86 132.100 79208.0 13 132.900 168317.0 27 134.100 6257432.0 999 135.200 6074263.5 970 //