Dataset

Labetalol; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU275706 contains the MS2 mass spectrum of Labetalol with the InChIkey SGUAFYQXFOLMHL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
SMILES CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
InChI Key SGUAFYQXFOLMHL-UHFFFAOYSA-N
Molecular Formula C19H24N2O3
Exact Mass 328.179 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-AU275706
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MetadataPublished 2019-05-30
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
    DB00598 drugbank
    CHEBI:167638 chebi
    CHEMBL429 chembl
    29687428 surechembl
    4582 surechembl
    3869 pubchem
    R5H8897N95 fdasrs
    7207 gtopdb
    PD009899 probes_and_drugs
    236892 brenda
    HMDB0014736 hmdb
    Molport-003-898-140 molport
    1531 drugcentral
    25758 bindingdb
    The data in this table is sourced from UniChem at EBI.