Dataset

4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003114 contains the MS2 mass spectrum of 4-Methylumbelliferone with the InChIkey HSHNITRMYYLLCV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
SMILES C(C1=C(C(=O)OC2=C1C(=C(C(=C2[H])O[H])[H])[H])[H])([H])([H])[H]
InChI Key HSHNITRMYYLLCV-UHFFFAOYSA-N
Molecular Formula C10H8O3
Exact Mass 176.047 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003114
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MetadataPublished 2017-12-01
Related Molecule
  • 7-hydroxy-4-methylchromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB07118 drugbank
    CHEBI:17224 chebi
    4MU rcsb_pdb
    CHEMBL12208 chembl
    24150 surechembl
    29364837 surechembl
    5280567 pubchem
    3T5NG4Q468 fdasrs
    4MU pdbe
    PD000163 probes_and_drugs
    MUMBEL CCDC
    10012 brenda
    103045 brenda
    153751 brenda
    168122 brenda
    232260 brenda
    319 brenda
    4541 brenda
    45414 brenda
    961 brenda
    HMDB0059622 hmdb
    DTXSID8025670 comptox
    NCT02780752 clinicaltrials
    NCT05128929 clinicaltrials
    NCT05295680 clinicaltrials
    NCT06325696 clinicaltrials
    Molport-000-467-367 molport
    1401 drugcentral
    50022178 bindingdb
    The data in this table is sourced from UniChem at EBI.