MassBank Record: KO001063



 DL-4-Hydroxy-3-methoxymandelic 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: KO001063
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H056

CH$NAME: 4-Hydroxy-3-methoxymandelate CH$NAME: 3-Methoxy-4-hydroxymandelate CH$NAME: Vanillylmandelic acid CH$NAME: DL-4-Hydroxy-3-methoxymandelic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H10O5 CH$EXACT_MASS: 198.05282 CH$SMILES: COc(c1)c(O)ccc1C(O)C(O)=O CH$IUPAC: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CH$LINK: KEGG C05584 CH$LINK: PUBCHEM SID:7910
AC$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$FOCUSED_ION: PRECURSOR_M/Z 197 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-838f6ca95b68432f863d PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.800 64356.5 3 91.700 34653.5 1 96.900 34653.5 1 107.800 34653.5 1 108.400 14851.5 1 109.100 24752.5 1 114.700 44554.5 2 119.100 39604.0 2 136.100 351485.5 15 137.000 23866360.5 999 138.000 1450496.5 61 181.900 44554.5 2 //