Dataset

Phenobarbital; LC-ESI-Q; MS; NEG; 60 V

This MassBank record with Accession MSBNK-Waters-WA001227 contains the MS mass spectrum of Phenobarbital with the InChIkey DDBREPKUVSBGFI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
SMILES CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
InChI Key DDBREPKUVSBGFI-UHFFFAOYSA-N
Molecular Formula C12H12N2O3
Exact Mass 232.085 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-WA001227
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50021437 BindingDB
    PHENOBARBITAL rxnorm
    PHENOBARBITAL SODIUM rxnorm
    GARDENAL clinicaltrials
    PHENOBARBITAL clinicaltrials
    PHENOBARBITAL SODIUM clinicaltrials
    LUMINAL clinicaltrials
    PHENOBARBITAL DailyMed
    DTXSID5021122 EPA CompTox Dashboard
    2134 DrugCentral
    J4.499G Nikkaji
    PHBARB CCDC
    UQA PDBe
    MCULE-1782264021 Mcule
    DB01174 DrugBank
    C07434 KEGG Ligand
    CHEMBL40 ChEMBL
    8069 ChEBI
    2804 Guide to Pharmacology
    975043 eMolecules
    4763 PubChem
    PD009761 ProbesDrugs
    phenobarbital Atlas
    YQE403BP4D FDA SRS
    50-06-6 ACToR
    11097-06-6 ACToR
    PA450911 PharmGKB
    14822944 PubChem: Thomson Pharma
    SCHEMBL16583 SureChEMBL
    10017815 NMRShiftDB
    HMDB0015305 Human Metabolome Database
    phenobarbital DailyMed
    ZINC000095588079 ZINC
    15913 Brenda
    1475 Brenda
    94712 Brenda
    The data in this table is sourced from UniChem at EBI.