Dataset

Ecgoninemethylester; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA000512 contains the MS mass spectrum of Ecgoninemethylester with the InChIkey QIQNNBXHAYSQRY-UYXSQOIJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
SMILES COC(=O)C(C(O)1)C(C2)N(C)C(C2)C1
InChI Key QIQNNBXHAYSQRY-UYXSQOIJSA-N
Molecular Formula C10H17NO3
Exact Mass 199.121 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-WA000512
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • methyl (1R,2R,3S,5S)-3-hydroxy-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
    104904 PubChem
    15587231 PubChem: Thomson Pharma
    SCHEMBL328854 SureChEMBL
    PD005901 ProbesDrugs
    egme Recon
    60021048 NMRShiftDB
    Y35FJB3QBJ FDA SRS
    16021166 PubChem: Thomson Pharma
    10345 Brenda
    167113 Brenda
    21304 Brenda
    167099 Brenda
    MTBLC31529 Metabolights
    DTXSID00891435 EPA CompTox Dashboard
    ZINC000004654765 ZINC
    ECG PDBe
    DB04688 DrugBank
    CHEMBL1232472 ChEMBL
    31529 ChEBI
    J276.362A Nikkaji
    50417947 BindingDB
    J501.766A Nikkaji
    The data in this table is sourced from UniChem at EBI.