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
Author
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
    WK3 PDBe
    47324-98-1 ACToR
    LSM-6581 LINCS
    4IK22DF4OU FDA SRS
    DENATONIUM clinicaltrials
    PD013263 ProbesDrugs
    SCHEMBL155674 SureChEMBL
    20208518 NMRShiftDB
    15488 PubChem
    CHEMBL1738972 ChEMBL
    BITREX clinicaltrials
    95255 ChEBI
    ZINC000001601437 ZINC
    J81.984K Nikkaji
    DB18588 DrugBank
    DENATONIUM rxnorm
    DTXSID9043770 EPA CompTox Dashboard
    DENATONIUM BENZOATE clinicaltrials
    MCULE-9057328681 Mcule
    DENATONIUM BENZOATE rxnorm
    The data in this table is sourced from UniChem at EBI.