Dataset

Fumonisin B3; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000491 contains the MS2 mass spectrum of Fumonisin B3 with the InChIkey CPCRJSQNWHCGOP-ZBUYIUKQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23?,24?,25+,26-,27-,32+/m0/s1
SMILES CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI Key CPCRJSQNWHCGOP-ZBUYIUKQSA-N
Molecular Formula C34H59NO14
Exact Mass 705.394 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-AC000491
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MetadataPublished 2017-07-07
Related Molecule
  • 2-[2-[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    71312439 PubChem
    131990 Brenda
    J484.489K Nikkaji
    CB1112821 ChemicalBook
    29781573 eMolecules
    The data in this table is sourced from UniChem at EBI.