Dataset

Atenolol acid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA069712 contains the MS2 mass spectrum of Atenolol acid with the InChIkey PUQIRTNPJRFRCZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
SMILES CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
InChI Key PUQIRTNPJRFRCZ-UHFFFAOYSA-N
Molecular Formula C14H21NO4
Exact Mass 267.147 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-Eawag-EA069712
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MetadataPublished 2014-01-14
Related Molecule
  • 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3544699 ChEMBL
    83478 ChEBI
    MTBLC83478 Metabolights
    J363.027G Nikkaji
    HMDB0254682 Human Metabolome Database
    Y6I8U8OX8P FDA SRS
    DTXSID70881080 EPA CompTox Dashboard
    CB11176473 ChemicalBook
    62936 PubChem
    10224567 eMolecules
    15269389 PubChem: Thomson Pharma
    SCHEMBL6674480 SureChEMBL
    56392-14-4 ACToR
    The data in this table is sourced from UniChem at EBI.