Dataset

Denatonium; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU287602 contains the MS2 mass spectrum of Denatonium with the InChIkey ZFQMTVNLDNXRNQ-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
SMILES CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1
InChI Key ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Molecular Formula [C21H29N2O]+
Exact Mass 325.228 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-Athens_Univ-AU287602
Version
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Maintainer
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MetadataPublished 2019-05-31
Related Molecule
  • benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB18588 drugbank
    CHEBI:95255 chebi
    WK3 rcsb_pdb
    CHEMBL1738972 chembl
    155674 surechembl
    15488 pubchem
    4IK22DF4OU fdasrs
    12433 gtopdb
    PD013263 probes_and_drugs
    The data in this table is sourced from UniChem at EBI.