Dataset

Pentobarbital; LC-ESI-Q; MS; NEG; 60 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA000539 contains the MS mass spectrum of Pentobarbital with the InChIkey WEXRUCMBJFQVBZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
SMILES CCCC(C)C(CC)(C(=O)1)C(=O)N=C(O)N1
InChI Key WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Molecular Formula C11H18N2O3
Exact Mass 226.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000539
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00312 drugbank
    CHEBI:7983 chebi
    CHEMBL448 chembl
    11114711 surechembl
    24966 surechembl
    4737 pubchem
    I4744080IR fdasrs
    5480 gtopdb
    PD010108 probes_and_drugs
    LATMEA CCDC
    HMDB0014457 hmdb
    2095 drugcentral
    50055935 bindingdb
    The data in this table is sourced from UniChem at EBI.