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
    24916772 PubChem
    16938789 PubChem: Thomson Pharma
    70103673 NMRShiftDB
    519-09-5 ACToR
    PD008815 ProbesDrugs
    5353I8I6YS FDA SRS
    SCHEMBL116803 SureChEMBL
    PA166287643 PharmGKB
    535127 eMolecules
    MTBLC41001 Metabolights
    ZINC000002572652 ZINC
    J442.920F Nikkaji
    DTXSID7046758 EPA CompTox Dashboard
    J10.353E Nikkaji
    J2.186.094H Nikkaji
    448223 PubChem
    CB1217496 ChemicalBook
    BCG PDBe
    41001 ChEBI
    99431526 PubChem: Drugs of the Future
    DB01515 DrugBank
    CHEMBL1231248 ChEMBL
    The data in this table is sourced from UniChem at EBI.