MassBank Record: PB006264



 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006264
RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2121
COMMENT: CONFIDENCE: confident structure

CH$NAME: 4-methylumbelliferyl glucuronide CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C16H16O9 CH$EXACT_MASS: 352.07943 CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O CH$IUPAC: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 CH$LINK: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N CH$LINK: PUBCHEM CID:91553
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0904000000-1d3bd9722e50d4ee1054 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 177.053 10000.000 999 177.196 10.010 0 178.057 730.731 72 179.058 10.010 0 353.083 4394.395 438 354.086 610.611 60 355.087 20.020 1 //