Dataset

Cocaine; LC-ESI-QTOF; MS2; 50 V

This MassBank record with Accession MSBNK-BAFG-CSL23111017583 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-CSL23111017583
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
    2826 PubChem
    PD017605 ProbesDrugs
    SCHEMBL21931 SureChEMBL
    10016310 NMRShiftDB
    1231 Brenda
    130061 Brenda
    HMDB0243537 Human Metabolome Database
    86207 BindingDB
    J23.930E Nikkaji
    COCAIN CCDC
    CHEMBL32363 ChEMBL
    The data in this table is sourced from UniChem at EBI.