Dataset

DEET; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU335305 contains the MS2 mass spectrum of DEET with the InChIkey MMOXZBCLCQITDF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
SMILES CCN(CC)C(=O)C1=CC=CC(C)=C1
InChI Key MMOXZBCLCQITDF-UHFFFAOYSA-N
Molecular Formula C12H17NO
Exact Mass 191.131 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-AU335305
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • N,N-diethyl-3-methylbenzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DE3 PDBe
    CHEMBL1453317 ChEMBL
    C10935 KEGG Ligand
    ZINC000000001291 ZINC
    DIETHYLTOLUAMIDE rxnorm
    DIETHYLTOLUAMIDE DailyMed
    HY-B0978 MedChemExpress
    DIETHYLTOLUAMIDE clinicaltrials
    DTXSID2021995 EPA CompTox Dashboard
    HMDB0250930 Human Metabolome Database
    DASSUO CCDC
    J5.598K Nikkaji
    4418 DrugCentral
    PD000446 ProbesDrugs
    FB0C1XZV4Y FDA SRS
    80017858 NMRShiftDB
    7071 ChEBI
    15322272 PubChem: Thomson Pharma
    SCHEMBL29976 SureChEMBL
    134-62-3 ACToR
    LSM-4114 LINCS
    27518452 eMolecules
    497732 eMolecules
    4284 PubChem
    diethyltoluamide DailyMed
    DB11282 DrugBank
    The data in this table is sourced from UniChem at EBI.