Dataset

Labetalol; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA001277 contains the MS 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(CCc(c2)cccc2)NCC(O)c(c1)cc(C(N)=O)c(O)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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001277
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    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
    156267 bindingdb
    156286 bindingdb
    156305 bindingdb
    46506 bindingdb
    46531 bindingdb
    46556 bindingdb
    50753282 bindingdb
    51058395 bindingdb
    51186355 bindingdb
    51186363 bindingdb
    Molport-003-898-140 molport
    1531 drugcentral
    The data in this table is sourced from UniChem at EBI.