MassBank Record: PB006265



 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006265
RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0900000000-75f96300e2834d58179d PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 121.065 10.010 0 133.064 10.010 0 149.060 10.010 0 176.949 10.010 0 177.054 10000.000 999 178.057 790.791 78 179.058 10.010 0 353.085 160.160 15 354.087 20.020 1 //