Dataset

Fumonisin B2; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000484 contains the MS2 mass spectrum of Fumonisin B2 with the InChIkey UXDPXZQHTDAXOZ-STOIETHLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(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)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)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 UXDPXZQHTDAXOZ-STOIETHLSA-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-AC000484
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-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
    SCHEMBL622287 SureChEMBL
    ZINC000004262460 ZINC
    DTXSID80891857 EPA CompTox Dashboard
    26751652 eMolecules
    2733489 PubChem
    70094057 NMRShiftDB
    PD021463 ProbesDrugs
    15921249 PubChem: Thomson Pharma
    CHEMBL1700939 ChEMBL
    C19242 KEGG Ligand
    38225 ChEBI
    LMSP01080023 LipidMaps
    HY-N6723 MedChemExpress
    J2.462.894I Nikkaji
    MTBLC38225 Metabolights
    The data in this table is sourced from UniChem at EBI.