Dataset

Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU161801 contains the MS2 mass spectrum of Ecgonine-methyl-ester (EME) with the InChIkey QIQNNBXHAYSQRY-ABIFROTESA-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@@H]1C2CCC(C[C@@H]1O)N2C
InChI Key QIQNNBXHAYSQRY-ABIFROTESA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU161801
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MetadataPublished 2015-12-07
Related Molecule
  • methyl (2R,3S)-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
    443844 PubChem
    7143-09-1 ACToR
    104227993 PubChem: Thomson Pharma
    SCHEMBL329029 SureChEMBL
    HMDB0006406 Human Metabolome Database
    CHEMBL612016 ChEMBL
    C12448 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.