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
5458510 PubChem
15422050 PubChem: Thomson Pharma
PD041578 ProbesDrugs
70070417 NMRShiftDB
J275.534C Nikkaji
HY-N6685 MedChemExpress
838JJ2425Y FDA SRS
146195 ChEBI
MTBLC146195 Metabolights
ZULWEK CCDC
DTXSID60891850 EPA CompTox Dashboard
ZINC000031160108 ZINC
CHEMBL468652 ChEMBL
499558 eMolecules
26756405 eMolecules
The data in this table is sourced from UniChem at EBI.