Dataset

Barbital

This MassBank record with Accession MSBNK-Waters-WA002345 contains the MS mass spectrum of Barbital with the InChIkey FTOAOBMCPZCFFF-UHFFFAOYSA-N.

Chemical Info

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-WA002345
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:12.585909
MetadataModified 2024-01-11T22:46:12.746435
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
31252 ChEBI
CHEMBL444 ChEMBL
DB01483 DrugBank
497365 eMolecules
ZINC000013545632 ZINC
BARBITAL rxnorm
BARBITAL SODIUM rxnorm
BARBITAL SODIUM clinicaltrials
289 DrugCentral
30506 Brenda
5133 Brenda
DTXSID5022643 EPA CompTox Dashboard
BARBITAL clinicaltrials
5WZ53ENE2P FDA SRS
2294 PubChem
PD000426 ProbesDrugs
15219736 PubChem: Thomson Pharma
PA448538 PharmGKB
57-44-3 ACToR
DETBAA CCDC
SCHEMBL43818 SureChEMBL
J2.326D Nikkaji
MCULE-2107172999 Mcule
10016205 NMRShiftDB
HMDB0248870 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.