Dataset

Fumonisin La4; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000932 contains the MS2 mass spectrum of Fumonisin La4 with the InChIkey ROPHOAFGZRNKDO-SNXTYUPGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H58O14/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/h21-27,32,35-36H,5-20H2,1-4H3,(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@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)[C@@H](OC(C[C@H](C(O)=O)CC(O)=O)=O)C[C@H](CCCCCCCC[C@H](O)C(O)C)C)C
InChI Key ROPHOAFGZRNKDO-SNXTYUPGSA-N
Molecular Formula C34H58O14
Exact Mass 690.383 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-AC000932
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MetadataPublished 2017-07-07
Related Molecule
  • (2R)-2-[2-[(5R,6R,7S,9S,18S)-6-[(3R)-3,4-dicarboxybutanoyl]oxy-18,19-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
    137628520 PubChem
    The data in this table is sourced from UniChem at EBI.