Dataset

Lapatinib; LC-ESI-QTOF; MS2; 60 V

This MassBank record with Accession MSBNK-BAFG-CSL2311091800 contains the MS2 mass spectrum of Lapatinib with the InChIkey BCFGMOOMADDAQU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
SMILES CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4)C=C2)O1)=O
InChI Key BCFGMOOMADDAQU-UHFFFAOYSA-N
Molecular Formula C29H26ClFN4O4S
Exact Mass 580.135 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311091800
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MetadataPublished 2023-11-09
Related Molecule
  • N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01259 drugbank
    FMM rcsb_pdb
    CHEMBL554 chembl
    29351024 surechembl
    29464189 surechembl
    8100 surechembl
    208908 pubchem
    0VUA21238F fdasrs
    5692 gtopdb
    PD003505 probes_and_drugs
    OVAYOB CCDC
    183719 brenda
    213440 brenda
    HMDB0015388 hmdb
    Molport-006-069-221 molport
    1548 drugcentral
    5445 bindingdb
    The data in this table is sourced from UniChem at EBI.