Dataset

Acetylaconitine

This MassBank record with Accession MSBNK-RIKEN-PR301226 contains the MS2 mass spectrum of Acetylaconitine with the InChIkey RIPYIJVYDYCPKW-WEVHBWGYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1
SMILES CCN1CC2(COC)[C@H]3C(OC)C4[C@@H]1C3([C@@H]1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)C(O)[C@@H]3OC)C(CC2OC(C)=O)OC
InChI Key RIPYIJVYDYCPKW-WEVHBWGYSA-N
Molecular Formula C36H49NO12
Exact Mass 687.783 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-PR301226
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:05:11.295264
MetadataModified 2025-02-09T18:28:55.359129
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
53595 PubChem
77181-26-1 ACToR
The data in this table is sourced from UniChem at EBI.