Dataset

AAL toxin TB

This MassBank record with Accession MSBNK-AAFC-AC000011 contains the MS2 mass spectrum of AAL toxin TB with the InChIkey CTXQVLLVFBNZKL-YVEDVMJTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1
SMILES CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O
InChI Key CTXQVLLVFBNZKL-YVEDVMJTSA-N
Molecular Formula C25H47NO9
Exact Mass 505.325 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000011
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:26.051704
MetadataModified 2024-01-11T09:22:26.202250
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
102004382 PubChem
DTXSID20891795 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.