Dataset

15-Acetyldeoxynivalenol

This MassBank record with Accession MSBNK-AAFC-AC000377 contains the MS2 mass spectrum of 15-Acetyldeoxynivalenol with the InChIkey IDGRYIRJIFKTAN-HTJQZXIKSA-N.

Chemical Info

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-AC000377
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:37.208639
MetadataModified 2024-01-11T09:22:37.378863
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL468823 ChEMBL
26751647 eMolecules
36755624 eMolecules
15397638 PubChem: Thomson Pharma
10382483 PubChem
LMPR0103180003 LipidMaps
60059623 NMRShiftDB
ZULWAG CCDC
J275.533E Nikkaji
CB5435409 ChemicalBook
146194 ChEBI
HY-N6683 MedChemExpress
ZINC000033650232 ZINC
0430X4R3Z1 FDA SRS
MTBLC146194 Metabolights
The data in this table is sourced from UniChem at EBI.