MassBank Record: KO001062



 DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001062
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 197 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0900000000-eef7d6fcdfc540b1f4ba PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 59.200 94059.5 5 69.400 29703.0 1 70.700 39604.0 2 87.700 14851.5 1 98.800 29703.0 1 114.800 267327.0 13 120.800 79208.0 4 124.800 59406.0 3 136.200 178218.0 9 137.300 11935655.5 580 138.000 20564377.0 999 151.100 277228.0 13 152.900 465347.0 23 196.700 326733.0 16 197.200 5480203.5 266 //