MassBank Record: KO000588



 Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000588
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D047

CH$NAME: Dihydrocaffeate CH$NAME: Dihydrocaffeic acid CH$NAME: 3,4-Dihydroxyphenylpropionic acid CH$NAME: Dihydrocaffeic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H10O4 CH$EXACT_MASS: 182.05791 CH$SMILES: OC(=O)CCc(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) CH$LINK: CAS 1078-61-1 CH$LINK: KEGG C10447 CH$LINK: NIKKAJI J12.480J CH$LINK: PUBCHEM SID:12630
AC$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$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4l-9600000000-a48102a57ed6eae9a8bf PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 41.100 559406.5 849 45.200 59406.0 90 52.800 24752.5 38 59.200 658416.5 999 65.300 69307.0 105 78.700 14851.5 23 80.800 74257.5 113 89.900 39604.0 60 91.400 89109.0 135 93.300 272277.5 413 108.000 410891.5 623 109.000 455446.0 691 117.000 143564.5 218 118.900 54455.5 83 121.300 84158.5 128 133.600 34653.5 53 135.200 59406.0 90 //