Dataset

Deoxynivalenol 3-glucuronide

This MassBank record with Accession MSBNK-AAFC-AC000883 contains the MS2 mass spectrum of Deoxynivalenol 3-glucuronide with the InChIkey GRFAWUZMBBQEMX-IJNZYEPRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO
InChI Key GRFAWUZMBBQEMX-IJNZYEPRSA-N
Molecular Formula C21H28O12
Exact Mass 472.158 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-AC000883
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:58.306356
MetadataModified 2024-01-11T09:22:58.570224
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
102202100 PubChem
I0I7J8KVP2 FDA SRS
J3.178.018G Nikkaji
The data in this table is sourced from UniChem at EBI.