Dataset

4-Methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00957 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-Washington_State_Univ-BML00957
Version
Author
Maintainer
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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
    C11584 KEGG Ligand
    CHEMBL1592343 ChEMBL
    J211.426G Nikkaji
    HMDB0240464 Human Metabolome Database
    1904 ChEBI
    233060 Brenda
    253568 Brenda
    126934 Brenda
    PD008008 ProbesDrugs
    15417 Brenda
    91553 PubChem
    30138-68-2 ACToR
    14827807 PubChem: Thomson Pharma
    4212 Brenda
    885661 eMolecules
    62888 Brenda
    150102 Brenda
    150101 Brenda
    DTXSID10891502 EPA CompTox Dashboard
    ZINC000004073886 ZINC
    126933 Brenda
    150104 Brenda
    150100 Brenda
    19800 Brenda
    211127 Brenda
    SCHEMBL110946 SureChEMBL
    The data in this table is sourced from UniChem at EBI.