MassBank Record: KO000642



 DL-3,4-Dihydroxymandelic 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: KO000642
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 183 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-1900000000-f7a0f4c346c5c2d4669f PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 46.200 39604.0 13 51.400 84158.5 28 59.200 148515.0 49 64.800 34653.5 11 69.000 29703.0 10 79.100 74257.5 24 81.100 242574.5 80 90.900 59406.0 20 91.700 133663.5 44 92.800 133663.5 44 95.100 188119.0 62 100.900 54455.5 18 107.800 405941.0 134 109.200 1054456.5 347 119.200 39604.0 13 123.000 99010.0 33 136.100 648515.5 213 137.300 3034656.5 999 //