Dataset

Barbital; LC-ESI-Q; MS; NEG; 30 V, 60 V

This MassBank record with Accession MSBNK-Waters-WA002344 contains the MS mass spectrum of Barbital with the InChIkey FTOAOBMCPZCFFF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
SMILES CCC(CC)(C(=O)1)C(=O)NC(=O)N1
InChI Key FTOAOBMCPZCFFF-UHFFFAOYSA-N
Molecular Formula C8H12N2O3
Exact Mass 184.085 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-WA002344
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 5,5-diethyl-1,3-diazinane-2,4,6-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL444 ChEMBL
    DB01483 DrugBank
    31252 ChEBI
    BARBITAL rxnorm
    30506 Brenda
    DTXSID5022643 EPA CompTox Dashboard
    BARBITAL clinicaltrials
    BARBITAL SODIUM clinicaltrials
    J2.326D Nikkaji
    HMDB0248870 Human Metabolome Database
    DETBAA CCDC
    5133 Brenda
    BARBITAL SODIUM rxnorm
    289 DrugCentral
    5WZ53ENE2P FDA SRS
    ZINC000013545632 ZINC
    MCULE-2107172999 Mcule
    10016205 NMRShiftDB
    SCHEMBL43818 SureChEMBL
    2294 PubChem
    PD000426 ProbesDrugs
    15219736 PubChem: Thomson Pharma
    PA448538 PharmGKB
    57-44-3 ACToR
    497365 eMolecules
    The data in this table is sourced from UniChem at EBI.