MassBank Record: KO000640



 DL-3,4-Dihydroxymandelic 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: KO000640
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D066

CH$NAME: 3,4-Dihydroxymandelate CH$NAME: 3,4-Dihydroxymandelic acid CH$NAME: Dihydroxymandelic acid CH$NAME: DL-3,4-Dihydroxymandelic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H8O5 CH$EXACT_MASS: 184.03717 CH$SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) CH$LINK: CAS 775-01-9 CH$LINK: KEGG C05580 CH$LINK: NIKKAJI J128.158E CH$LINK: PUBCHEM SID:9673
AC$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$FOCUSED_ION: PRECURSOR_M/Z 183 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-717de91658e43f0217e4 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 59.100 178218.0 15 60.900 39604.0 3 83.000 19802.0 2 91.700 14851.5 1 95.400 34653.5 3 96.800 19802.0 2 101.000 1613863.0 138 107.200 34653.5 3 108.400 19802.0 2 109.200 39604.0 3 114.800 14851.5 1 116.800 24752.5 2 121.200 123762.5 11 123.000 227723.0 20 123.300 89109.0 8 130.300 24752.5 2 137.000 11643576.0 999 138.900 564357.0 48 143.200 19802.0 2 150.300 24752.5 2 153.000 465347.0 40 165.200 54455.5 5 183.100 3702974.0 318 //