Table 1. Overview of nine different DON biotransformation products in DON treated wheat samples.
Initial annotation for all biotransformation products was performed based on the maximum mass deviation of ± 3 ppm and relative retention order (deviation retention time: ± 0.2 min) compared to the same biotransformation products annotated in the former study [24].
| # | Name | RT (min) | Ion species | Theoretic mass (m/z) | Mass deviation (ppm) | Isotopic fine structure sulfur |
|---|---|---|---|---|---|---|
| 1 | DON-Hexitol (e.g.: Mannitol) | 4.89 | [M+Na]+ | 483.1838 | -2.9 | |
| 2 | DON-S-cysteine* ǂ | 5.59 | [M+H]+ | 418.1531 | -2.9 | x |
| 3 | DON-S-cysteinyl-glycine* ǂ | 6.27 | [M+H]+ | 475.1746 | -2.2 | x |
| 4 | DON-glutathione (GSH) * ǂ | 7.71 | [M+H]+ | 604.2173 | -2.4 | x |
| 5 | DON-di-hexoside | 8.19 | [M+Na]+ | 643.2211 | -2.7 | |
| 6 | DON** | 8.60 | [M+Na]+ | 319.1153 | -2.2 | |
| 7 | DON-3-β-D-glucoside** ǂ | 9.16 | [M+Na]+ | 481.1682 | -1.6 | |
| 8 | “DON-2H”-glutathione* | 11.48 | [M+H]+ | 602.2014 | -2.2 | x |
| 9 | DON-malonylglucoside* | 11.73 | [M+Na]+ | 567.1686 | -2.6 | |
| 10 | 15-acetyl-DON-3-β-D-glucoside** | 13.71 | [M+Na]+ | 523.1786 | -2.5 |
* Annotation based LC-HRMS/MS spectra revealing characteristic fragment ions.
** Identification of compounds based on authentic standard with similar retention time and LC-HRMS/MS spectra (data not shown).
ǂ Biotransformation products have also been putatively identified in a previous study [24].