Dataset

Tolcapone; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL23111013293 contains the MS2 mass spectrum of Tolcapone with the InChIkey MIQPIUSUKVNLNT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
SMILES CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI Key MIQPIUSUKVNLNT-UHFFFAOYSA-N
Molecular Formula C14H11NO5
Exact Mass 273.064 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111013293
Version
Author
Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    23408 Brenda
    tolcapone DailyMed
    HMDB0014468 Human Metabolome Database
    ZINC000035342789 ZINC
    10021705 NMRShiftDB
    SCHEMBL33869 SureChEMBL
    4659569 PubChem
    PD010101 ProbesDrugs
    TCW PDBe
    CIF6334OLY FDA SRS
    63630 ChEBI
    15221967 PubChem: Thomson Pharma
    134308-13-7 ACToR
    PA451720 PharmGKB
    tolcapone Selleck
    LSM-5282 LINCS
    2735694 eMolecules
    12014507 PubChem: Drugs of the Future
    CHEMBL1324 ChEMBL
    DB00323 DrugBank
    CB9302569 ChemicalBook
    C07949 KEGG Ligand
    RO-407592 clinicaltrials
    TOLCAPONE clinicaltrials
    TASMAR clinicaltrials
    RO 40-7592 clinicaltrials
    RO-40-7592 clinicaltrials
    HY-17406 MedChemExpress
    TOLCAPONE rxnorm
    2697 DrugCentral
    6646 Guide to Pharmacology
    50108877 BindingDB
    TOLCAPONE DailyMed
    TASMAR rxnorm
    DTXSID3023685 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.