MassBank Record: KO000586



 Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000586
RECORD_TITLE: Dihydrocaffeic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-6900000000-2b1f1c909f6abe0d4256 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 41.100 99010.0 16 45.200 168317.0 27 59.000 6267333.0 999 70.700 14851.5 2 79.000 34653.5 6 80.900 242574.5 39 89.500 19802.0 3 91.300 99010.0 16 93.000 727723.5 116 95.200 356436.0 57 107.400 232673.5 37 107.800 193069.5 31 109.300 3346538.0 533 118.000 74257.5 12 118.900 1272278.5 203 121.100 2579210.5 411 121.900 876238.5 140 135.300 1985150.5 316 137.000 1054456.5 168 166.000 59406.0 9 181.200 79208.0 13 //