Dataset

Cocaethylene; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000668 contains the MS mass spectrum of Cocaethylene with the InChIkey NMPOSNRHZIWLLL-XUWVNRHRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
SMILES CCOC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
InChI Key NMPOSNRHZIWLLL-XUWVNRHRSA-N
Molecular Formula C18H23NO4
Exact Mass 317.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000668
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • ethyl (1R,2R,3S,5S)-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
    644006 PubChem
    J442.912E Nikkaji
    CB3705852 ChemicalBook
    ZINC000004214983 ZINC
    174315 ChEBI
    DEDNOS CCDC
    J21.586D Nikkaji
    DTXSID20873213 EPA CompTox Dashboard
    SCHEMBL25282 SureChEMBL
    529-38-4 ACToR
    FJO3071W5Y FDA SRS
    PD126689 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.