Dataset

3-Acetyldeoxynivalenol

This MassBank record with Accession MSBNK-AAFC-AC000389 contains the MS2 mass spectrum of 3-Acetyldeoxynivalenol with the InChIkey ADFIQZBYNGPCGY-HTJQZXIKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,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)OC(=O)C)C)CO
InChI Key ADFIQZBYNGPCGY-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-AC000389
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:01.061669
MetadataModified 2024-01-11T09:22:01.223883
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000031160108 ZINC
DTXSID60891850 EPA CompTox Dashboard
70070417 NMRShiftDB
15422050 PubChem: Thomson Pharma
PD041578 ProbesDrugs
5458510 PubChem
499558 eMolecules
26756405 eMolecules
CHEMBL468652 ChEMBL
146195 ChEBI
HY-N6685 MedChemExpress
MTBLC146195 Metabolights
J275.534C Nikkaji
ZULWEK CCDC
838JJ2425Y FDA SRS
The data in this table is sourced from UniChem at EBI.