Dataset

Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000364 contains the MS2 mass spectrum of Deoxynivalenol-3-glucoside with the InChIkey PUMXWMGECQIOGB-SMSDQXDJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO
InChI Key PUMXWMGECQIOGB-SMSDQXDJSA-N
Molecular Formula C21H30O11
Exact Mass 458.179 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-AC000364
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    71312510 PubChem
    ZINC000100097835 ZINC
    168268 ChEBI
    HKI01R84M9 FDA SRS
    J2.608.309E Nikkaji
    DTXSID10891865 EPA CompTox Dashboard
    29781626 eMolecules
    The data in this table is sourced from UniChem at EBI.