MassBank Record: KO000585



 Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000585
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-1900000000-8a038a280dd3f89e7884 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 45.200 247525.0 13 57.400 14851.5 1 59.000 4846539.5 248 73.200 64356.5 3 80.800 198020.0 10 84.800 44554.5 2 89.300 34653.5 2 91.100 74257.5 4 92.900 321782.5 16 94.400 39604.0 2 95.000 316832.0 16 99.400 158416.0 8 100.900 39604.0 2 104.700 69307.0 4 107.000 193069.5 10 109.100 5168322.0 265 118.000 49505.0 3 118.900 2391091.5 122 121.000 3282181.5 168 122.300 698020.5 36 135.000 2019804.0 103 137.200 19500019.5 999 138.700 19802.0 1 141.000 24752.5 1 144.600 19802.0 1 149.300 138614.0 7 165.900 173267.5 9 181.200 7163373.5 367 //