Dataset

Mesaconitine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310651 contains the MS2 mass spectrum of Mesaconitine with the InChIkey XUHJBXVYNBQQBD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3
SMILES COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC
InChI Key XUHJBXVYNBQQBD-UHFFFAOYSA-N
Molecular Formula C33H45NO11
Exact Mass 631.719 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310651
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • [8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    416228 PubChem
    70064391 NMRShiftDB
    PD086903 ProbesDrugs
    2752-64-9 ACToR
    HMDB0254473 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.