Dataset

Aconitine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300760 contains the MS2 mass spectrum of Aconitine with the InChIkey XFSBVAOIAHNAPC-XTHSEXKGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
SMILES CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
InChI Key XFSBVAOIAHNAPC-XTHSEXKGSA-N
Molecular Formula C34H47NO11
Exact Mass 645.746 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-PR300760
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MetadataPublished 2019-03-28
Related Molecule
  • [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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
    2430 ChEBI
    C06091 KEGG Ligand
    2617 Guide to Pharmacology
    DTXSID4046319 EPA CompTox Dashboard
    245005 PubChem
    302-27-2 ACToR
    163428224 PubChem: Thomson Pharma
    PD047426 ProbesDrugs
    CHEMBL1979562 ChEMBL
    26424222 eMolecules
    SCHEMBL73323 SureChEMBL
    The data in this table is sourced from UniChem at EBI.