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
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
    76-74-4 ACToR
    PD010108 ProbesDrugs
    LSM-1566 LINCS
    SCHEMBL24966 SureChEMBL
    4737 PubChem
    15196098 PubChem: Thomson Pharma
    PA450859 PharmGKB
    979405 eMolecules
    pentobarbital DailyMed
    HMDB0014457 Human Metabolome Database
    C07422 KEGG Ligand
    CHEMBL448 ChEMBL
    7983 ChEBI
    PENTOBARBITAL DailyMed
    PENTOBARBITAL SODIUM rxnorm
    50055935 BindingDB
    LATMEA CCDC
    J4.552G Nikkaji
    5480 Guide to Pharmacology
    2095 DrugCentral
    DTXSID7023435 EPA CompTox Dashboard
    I4744080IR FDA SRS
    BARPENTAL clinicaltrials
    PENTOBARBITAL SODIUM clinicaltrials
    PENTOBARBITAL clinicaltrials
    PENTAL clinicaltrials
    SAGATAL clinicaltrials
    DIABUTAL clinicaltrials
    NEMBUTAL SODIUM clinicaltrials
    NEMBUTAL clinicaltrials
    SODIUM PENTOBARBITAL clinicaltrials
    PENTOBARBITAL rxnorm
    BEUTHANASIA rxnorm
    NEMBUTAL rxnorm
    DB00312 DrugBank
    The data in this table is sourced from UniChem at EBI.