MassBank Record: KO001065



 DL-4-Hydroxy-3-methoxymandelic 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: KO001065
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 197 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-d3dd4cfb2fffbed2b199 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 52.800 29703.0 4 58.800 24752.5 3 64.800 39604.0 5 80.800 89109.0 12 91.500 74257.5 10 92.300 202970.5 27 93.400 94059.5 13 106.800 54455.5 7 107.900 683169.0 92 109.100 311881.5 42 119.200 163366.5 22 136.000 1297031.0 175 137.100 7396047.0 999 //