Dataset

Quetiapine

This MassBank record with Accession MSBNK-MSSJ-MSJ01971 contains the MS2 mass spectrum of Quetiapine with the InChIkey URKOMYMAXPYINW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
SMILES C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI Key URKOMYMAXPYINW-UHFFFAOYSA-N
Molecular Formula C21H25N3O2S
Exact Mass 383.167 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-MSSJ-MSJ01971
Version
Author
Maintainer
Language
MetadataPublished 2023-03-28
Related Molecule
  • 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01224 drugbank
    CHEBI:8707 chebi
    CHEMBL716 chembl
    29360153 surechembl
    7932 surechembl
    5002 pubchem
    50 gtopdb
    PD009953 probes_and_drugs
    NUWHEV CCDC
    34576 brenda
    BGL0JSY5SI fdasrs
    HMDB0005021 hmdb
    Molport-002-506-329 molport
    2337 drugcentral
    50095890 bindingdb
    The data in this table is sourced from UniChem at EBI.