MassBank Record: KO000641



 DL-3,4-Dihydroxymandelic 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: KO000641
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 183 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-5ed666462a4d020d9bad PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 45.900 29703.0 4 59.400 178218.0 22 67.300 24752.5 3 79.300 128713.0 16 81.100 24752.5 3 93.000 44554.5 5 95.200 232673.5 28 101.200 623763.0 76 108.100 178218.0 22 109.100 871288.0 106 121.100 59406.0 7 123.000 742575.0 90 135.900 178218.0 22 137.000 8242582.5 999 153.100 311881.5 38 183.100 262376.5 32 //