Dataset

Thymoquinone; LC-ESI-QTOF; MS2; CE: 15.00; [M+H]+

This MassBank record with Accession MSBNK-mFam-MC21_000571 contains the MS2 mass spectrum of Thymoquinone with the InChIkey KEQHJBNSCLWCAE-UHFFFAOYSA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES CC1=CC(=O)C(=CC1=O)C(C)C
InChI Key KEQHJBNSCLWCAE-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.084 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-mFam-MC21_000571
Version
Author
Maintainer
Language
MetadataPublished 2023-01-31
Related Molecule
  • 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB16447 drugbank
    CHEBI:113532 chebi
    IMW rcsb_pdb
    CHEMBL1672002 chembl
    542535 surechembl
    10281 pubchem
    O60IE26NUF fdasrs
    IMW pdbe
    PD001949 probes_and_drugs
    NIDKER CCDC
    155125 brenda
    18394 brenda
    216281 brenda
    59190 brenda
    HMDB0034732 hmdb
    DTXSID9060079 comptox
    NCT03208790 clinicaltrials
    NCT04553705 clinicaltrials
    FDB013274 foodb
    Molport-001-779-768 molport
    166686 bindingdb
    The data in this table is sourced from UniChem at EBI.