Dataset

Cocaine; LC-ESI-QTOF; MS2; 110 V

This MassBank record with Accession MSBNK-BAFG-CSL23111017585 contains the MS2 mass spectrum of Cocaine with the InChIkey ZPUCINDJVBIVPJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
SMILES CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
InChI Key ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Molecular Formula C17H21NO4
Exact Mass 303.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111017585
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL32363 chembl
    21931 surechembl
    2826 pubchem
    2286 gtopdb
    PD017605 probes_and_drugs
    COCAIN CCDC
    1231 brenda
    130061 brenda
    HMDB0243537 hmdb
    The data in this table is sourced from UniChem at EBI.