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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Maintainer
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MetadataPublished 2019-04-08
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J4.551I Nikkaji
    7615 Guide to Pharmacology
    2428 DrugCentral
    DTXSID6044145 EPA CompTox Dashboard
    1P7H87IN75 FDA SRS
    94997 Brenda
    QUINALBARBITAL clinicaltrials
    MEBALLYMAL clinicaltrials
    SECOBARBITAL clinicaltrials
    SECONAL clinicaltrials
    SEBAR clinicaltrials
    SECOBARBITAL SODIUM clinicaltrials
    SECOBARBITAL rxnorm
    SECONAL SODIUM rxnorm
    SECOBARBITAL SODIUM rxnorm
    SECOBARBITAL DailyMed
    CHEMBL447 ChEMBL
    9073 ChEBI
    SCHEMBL80734 SureChEMBL
    secobarbital DailyMed
    HMDB0014562 Human Metabolome Database
    5193 PubChem
    PD010038 ProbesDrugs
    DB00418 DrugBank
    15196371 PubChem: Thomson Pharma
    76-73-3 ACToR
    29071-21-4 ACToR
    594205 eMolecules
    The data in this table is sourced from UniChem at EBI.