Dataset

Fumonisin B4

This MassBank record with Accession MSBNK-AAFC-AC000655 contains the MS2 mass spectrum of Fumonisin B4 with the InChIkey WYYKRDVIBOEORL-JLCKPESSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1
SMILES CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI Key WYYKRDVIBOEORL-JLCKPESSSA-N
Molecular Formula C34H59NO13
Exact Mass 689.399 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-AC000655
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:22.051555
MetadataModified 2024-01-11T09:22:22.225327
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
42608359 PubChem
LMSP01080025 LipidMaps
133832 ChEBI
ZINC000150514986 ZINC
J541.900J Nikkaji
MTBLC133832 Metabolights
70008695 NMRShiftDB
The data in this table is sourced from UniChem at EBI.