Dataset

Scopolamine; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82472 contains the MS mass spectrum of Scopolamine with the InChIkey STECJAGHUSJQJN-USLFZFAMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
SMILES CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
InChI Key STECJAGHUSJQJN-USLFZFAMSA-N
Molecular Formula C17H21NO4
Exact Mass 303.147 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-Washington_State_Univ-BML82472
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1906925 ChEMBL
    93572 ChEBI
    LSM-4015 LINCS
    PD008411 ProbesDrugs
    3000322 PubChem
    70004787 NMRShiftDB
    ZINC000013118910 ZINC
    The data in this table is sourced from UniChem at EBI.