Dataset

Scopolamine-N-butyl; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU251506 contains the MS2 mass spectrum of Scopolamine-N-butyl with the InChIkey YBCNXCRZPWQOBR-FAQYLHNASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16?,17-,18-,19-,20+,22?/m0/s1
SMILES CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@H]21)OC(=O)C(CO)C1=CC=CC=C1
InChI Key YBCNXCRZPWQOBR-FAQYLHNASA-N
Molecular Formula [C21H30NO4]+
Exact Mass 360.217 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU251506
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MetadataPublished 2019-04-08
Related Molecule
  • [(1S,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    9004 PubChem
    182431 ChEBI
    The data in this table is sourced from UniChem at EBI.