MassBank Record: KO000643



 DL-3,4-Dihydroxymandelic 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: KO000643
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 183 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-3900000000-15fd25c25c09bb878912 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 44.900 14851.5 32 46.300 84158.5 179 51.400 49505.0 105 52.300 19802.0 42 53.400 34653.5 74 59.300 74257.5 158 79.200 39604.0 84 91.800 207921.0 442 92.200 123762.5 263 108.200 470297.5 999 109.200 242574.5 515 119.000 34653.5 74 123.400 14851.5 32 135.900 440594.5 936 136.800 356436.0 757 //