Dataset

Phenobarbital; LC-ESI-Q; MS; NEG; 75 V

This MassBank record with Accession MSBNK-Waters-WA001226 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-WA001226
Version
Author
Maintainer
Language
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
    DTXSID5021122 comptox
    NCT00002759 clinicaltrials
    NCT00009620 clinicaltrials
    NCT00552526 clinicaltrials
    NCT01089504 clinicaltrials
    NCT01284556 clinicaltrials
    NCT01720667 clinicaltrials
    NCT01958476 clinicaltrials
    NCT02374567 clinicaltrials
    NCT02550028 clinicaltrials
    NCT02726867 clinicaltrials
    NCT02810782 clinicaltrials
    NCT03025906 clinicaltrials
    NCT03107507 clinicaltrials
    NCT03632915 clinicaltrials
    NCT03650270 clinicaltrials
    NCT03670160 clinicaltrials
    NCT03788889 clinicaltrials
    NCT04156464 clinicaltrials
    NCT05291455 clinicaltrials
    NCT05346666 clinicaltrials
    2134 drugcentral
    50021437 bindingdb
    The data in this table is sourced from UniChem at EBI.