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
    DB01174 drugbank
    CHEBI:8069 chebi
    UQA rcsb_pdb
    CHEMBL40 chembl
    11114624 surechembl
    16583 surechembl
    25330743 surechembl
    4763 pubchem
    UQA pdbe
    2804 gtopdb
    PD009761 probes_and_drugs
    PHBARB CCDC
    1475 brenda
    15913 brenda
    94712 brenda
    YQE403BP4D fdasrs
    HMDB0015305 hmdb
    2134 drugcentral
    50021437 bindingdb
    The data in this table is sourced from UniChem at EBI.