Dataset

Secobarbital; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU230702 contains the MS2 mass spectrum of Secobarbital with the InChIkey KQPKPCNLIDLUMF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
SMILES CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
InChI Key KQPKPCNLIDLUMF-UHFFFAOYSA-N
Molecular Formula C12H18N2O3
Exact Mass 238.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU230702
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MetadataPublished 2019-04-08
Related Molecule
  • 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00418 drugbank
    CHEBI:9073 chebi
    CHEMBL447 chembl
    11110602 surechembl
    80734 surechembl
    5193 pubchem
    1P7H87IN75 fdasrs
    7615 gtopdb
    PD010038 probes_and_drugs
    94997 brenda
    HMDB0014562 hmdb
    2428 drugcentral
    The data in this table is sourced from UniChem at EBI.