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
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB82709002 ChemicalBook
    quetiapine DailyMed
    CB6270450 ChemicalBook
    HMDB0005021 Human Metabolome Database
    34576 Brenda
    ZINC000019632628 ZINC
    20218786 NMRShiftDB
    5002 PubChem
    PD009953 ProbesDrugs
    BGL0JSY5SI FDA SRS
    14756073 PubChem: Thomson Pharma
    SCHEMBL7932 SureChEMBL
    111974-69-7 ACToR
    PA451201 PharmGKB
    LSM-3543 LINCS
    31227816 eMolecules
    QUETIAPINE DailyMed
    50095890 BindingDB
    QUETIAPINE FUMARATE rxnorm
    SEROQUEL rxnorm
    UTAPINE clinicaltrials
    SEROQUEL clinicaltrials
    ICI-204636 clinicaltrials
    ZD5077 clinicaltrials
    ZD-5077 clinicaltrials
    QUETIAPINE clinicaltrials
    QUETIAPINE FUMARATE clinicaltrials
    ICI 204,636 clinicaltrials
    HY-14544 MedChemExpress
    DTXSID9023546 EPA CompTox Dashboard
    2337 DrugCentral
    J386.371I Nikkaji
    NUWHEV CCDC
    QUETIAPINE rxnorm
    8707 ChEBI
    DB01224 DrugBank
    50 Guide to Pharmacology
    CHEMBL716 ChEMBL
    C07397 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.