Dataset

Acebutolol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU228159 contains the MS2 mass spectrum of Acebutolol with the InChIkey GOEMGAFJFRBGGG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
SMILES CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
InChI Key GOEMGAFJFRBGGG-UHFFFAOYSA-N
Molecular Formula C18H28N2O4
Exact Mass 336.205 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-AU228159
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MetadataPublished 2018-12-20
Related Molecule
  • N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    115127 Brenda
    acebutolol DailyMed
    HMDB0015324 Human Metabolome Database
    1978 PubChem
    PD009749 ProbesDrugs
    LSM-4384 LINCS
    37517-30-9 ACToR
    SCHEMBL3772 SureChEMBL
    PA448011 PharmGKB
    28197-63-9 ACToR
    1985284 eMolecules
    DB01193 DrugBank
    CHEMBL642 ChEMBL
    2379 ChEBI
    C06803 KEGG Ligand
    ACEBUTOLOL DailyMed
    25755 BindingDB
    ACEBUTOLOL HYDROCHLORIDE rxnorm
    ACETANOL clinicaltrials
    ACEBUTOLOL HYDROCHLORIDE clinicaltrials
    NEPTAL clinicaltrials
    PRENT clinicaltrials
    SECTRAL clinicaltrials
    ACEBUTOLOL clinicaltrials
    67P356D8GH FDA SRS
    MCULE-6278379694 Mcule
    DTXSID2048539 EPA CompTox Dashboard
    40 DrugCentral
    7107 Guide to Pharmacology
    J29.383K Nikkaji
    ACEBUTOLOL rxnorm
    CB5393651 ChemicalBook
    15075320 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.