Dataset

Mesaconitine

This MassBank record with Accession MSBNK-RIKEN-PR300612 contains the MS2 mass spectrum of Mesaconitine with the InChIkey XUHJBXVYNBQQBD-TUWOXVOMSA-N.

Chemical Info

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/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
SMILES COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[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 XUHJBXVYNBQQBD-TUWOXVOMSA-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-PR300612
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:23.413280
MetadataModified 2025-02-09T18:07:43.154532
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
441747 PubChem
PD134096 ProbesDrugs
30512877 eMolecules
CB6328687 ChemicalBook
CHEMBL3400310 ChEMBL
6773 ChEBI
C08698 KEGG Ligand
The data in this table is sourced from UniChem at EBI.