Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000111 contains the MS2 mass spectrum of Deoxynivalenol with the InChIkey LINOMUASTDIRTM-QGRHZQQGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/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)CO
InChI Key LINOMUASTDIRTM-QGRHZQQGSA-N
Molecular Formula C15H20O6
Exact Mass 296.126 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-AC000111
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[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
    CHEBI:10022 chebi
    LMPR0103180004 lipidmaps
    3J6 rcsb_pdb
    CHEMBL513300 chembl
    2694361 surechembl
    40024 pubchem
    JT37HYP23V fdasrs
    PD041293 probes_and_drugs
    3J6 - Ideal conformer pdbe
    Molport-003-925-048 molport
    The data in this table is sourced from UniChem at EBI.