Dataset

Crotamiton; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU269901 contains the MS2 mass spectrum of Crotamiton with the InChIkey DNTGGZPQPQTDQF-XBXARRHUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
SMILES CCN(C(=O)\C=C\C)C1=CC=CC=C1C
InChI Key DNTGGZPQPQTDQF-XBXARRHUSA-N
Molecular Formula C13H17NO
Exact Mass 203.131 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-AU269901
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MetadataPublished 2019-05-30
Related Molecule
  • (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2EEH27851Y FDA SRS
    89627 NMRShiftDB
    CB6451611 ChemicalBook
    PA164745460 PharmGKB
    crotamiton DailyMed
    PD000529 ProbesDrugs
    688020 PubChem
    14748744 PubChem: Thomson Pharma
    SCHEMBL32934 SureChEMBL
    480254 eMolecules
    CHEMBL1200709 ChEMBL
    SAM001246702 NIH Clinical Collection
    50240091 BindingDB
    CROTAN rxnorm
    CROTAMITON rxnorm
    HY-B1177 MedChemExpress
    LSM-42989 LINCS
    ZINC000000056427 ZINC
    J2.055I Nikkaji
    J28.784I Nikkaji
    11165 Guide to Pharmacology
    CROTAMITON DailyMed
    EURAX rxnorm
    The data in this table is sourced from UniChem at EBI.