Dataset

Napelline N-oxide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01092 contains the MS2 mass spectrum of Napelline N-oxide with the InChIkey DEMQJEXKIJFBRD-LGTBQFFLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H33NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15?,16?,17+,18?,19-,20+,21-,22+,23?/m1/s1
SMILES C=C1[C@H]2C[C@]3(C4CC5[C@@]6(C)CC[C@H](O)[C@]5(C3C[C@@H]2O)C4[N+]([O-])(CC)C6)[C@@H]1O
InChI Key DEMQJEXKIJFBRD-LGTBQFFLSA-N
Molecular Formula C22H33NO4
Exact Mass 375.513 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-RIKEN_NPDepo-NGA01092
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,4S,5R,7R,8S,13R,16S)-11-ethyl-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291820 pubchem
    The data in this table is sourced from UniChem at EBI.