Dataset

15-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+

This MassBank record with Accession MSBNK-AAFC-AC000380 contains the MS2 mass spectrum of 15-Acetyldeoxynivalenol with the InChIkey IDGRYIRJIFKTAN-HTJQZXIKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/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)COC(=O)C
InChI Key IDGRYIRJIFKTAN-HTJQZXIKSA-N
Molecular Formula C17H22O7
Exact Mass 338.137 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-AC000380
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MetadataPublished 2017-07-07
Related Molecule
  • [(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL468823 ChEMBL
    ZULWAG CCDC
    J275.533E Nikkaji
    0430X4R3Z1 FDA SRS
    HY-N6683 MedChemExpress
    146194 ChEBI
    MTBLC146194 Metabolights
    CB5435409 ChemicalBook
    10382483 PubChem
    15397638 PubChem: Thomson Pharma
    LMPR0103180003 LipidMaps
    60059623 NMRShiftDB
    26751647 eMolecules
    36755624 eMolecules
    ZINC000033650232 ZINC
    The data in this table is sourced from UniChem at EBI.