Dataset

Pentobarbital; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA000541 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-WA000541
Version
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
    DTXSID7023435 comptox
    NCT00058955 clinicaltrials
    NCT00123578 clinicaltrials
    NCT00265616 clinicaltrials
    NCT00622570 clinicaltrials
    NCT02250820 clinicaltrials
    2095 drugcentral
    50055935 bindingdb
    The data in this table is sourced from UniChem at EBI.