Dataset

4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

This MassBank record with Accession MSBNK-IPB_Halle-PB006264 contains the MS2 mass spectrum of 4-methylumbelliferyl glucuronide with the InChIkey ARQXEQLMMNGFDU-JHZZJYKESA-N.

Chemical Information

molecular Image
InChI 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
SMILES CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI Key ARQXEQLMMNGFDU-JHZZJYKESA-N
Molecular Formula C16H16O9
Exact Mass 352.079 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-IPB_Halle-PB006264
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MetadataPublished 2016-01-19
Related Molecule
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:1904 chebi
    CHEMBL1592343 chembl
    110946 surechembl
    29921137 surechembl
    91553 pubchem
    PD008008 probes_and_drugs
    126933 brenda
    126934 brenda
    150100 brenda
    150101 brenda
    150102 brenda
    150103 brenda
    150104 brenda
    15417 brenda
    183916 brenda
    19800 brenda
    211127 brenda
    233060 brenda
    253568 brenda
    4212 brenda
    62888 brenda
    HMDB0240464 hmdb
    DTXSID10891502 comptox
    Molport-002-500-583 molport
    The data in this table is sourced from UniChem at EBI.