MassBank Record: KO000587



 Dihydrocaffeic 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: KO000587
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9700000000-53a68c60a48fdb8e01e6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 41.100 450495.5 183 45.200 123762.5 50 52.900 24752.5 10 57.000 19802.0 8 59.200 2455448.0 999 67.200 39604.0 16 78.400 14851.5 6 81.200 207921.0 85 90.200 29703.0 12 91.000 59406.0 24 93.000 871288.0 354 96.700 14851.5 6 106.800 44554.5 18 107.500 103960.5 42 108.200 262376.5 107 109.400 1445546.0 588 116.900 89109.0 36 119.000 410891.5 167 121.000 465347.0 189 122.300 113861.5 46 134.400 94059.5 38 135.300 608911.5 248 //