MassBank Record: KO000639



 DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000639
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 183 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-80a2a015caa693fb0bdb PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 58.800 34653.5 1 100.900 648515.5 27 113.300 34653.5 1 117.100 29703.0 1 120.800 49505.0 2 123.400 29703.0 1 135.600 79208.0 3 137.000 772278.0 33 139.200 653466.0 28 145.000 24752.5 1 150.700 64356.5 3 164.900 168317.0 7 183.100 23702994.0 999 //