Dataset

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

This MassBank record with Accession MSBNK-Waters-WA000678 contains the MS mass spectrum of Benzoylecgonine with the InChIkey GVGYEFKIHJTNQZ-RFQIPJPRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
SMILES OC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
InChI Key GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Molecular Formula C16H19NO4
Exact Mass 289.131 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-WA000678
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01515 drugbank
    CHEBI:41001 chebi
    BCG rcsb_pdb
    CHEMBL1231248 chembl
    116803 surechembl
    24916772 pubchem
    448223 pubchem
    5353I8I6YS fdasrs
    BCG pdbe
    PD008815 probes_and_drugs
    The data in this table is sourced from UniChem at EBI.