Figure 2.

LC-HRMS(/MS) data illustrating deoxynivalenol 3-glucoside (DON-3-Glc, C₂₁H₃₀O₁₁). (A) Theoretical isotopologue patterns of native (M, [¹²C₂₁¹H₃₀¹⁶O₁₁ + ¹H]⁺; m/z 459.1862, native ¹²C enrichment of 98.93%) and U-¹³C-labeled (M′, [¹³C₂₁¹H₃₀¹⁶O₁₁ + ¹H]⁺; m/z 480.2566, uniform ¹³C enrichment of 99.1%) metabolite ions. Other isotopologue signals (e.g., ¹⁸O or ²H) are not depicted as their abundance is too low. (B) Isotope patterns of native and partly ¹³C-labeled (M′, [¹³C₁₅¹²C₆¹H₃₀¹⁶O₁₁ + ¹H]⁺; m/z 474.2365) biotransformation product ions. In M′, only the 15 carbon atoms of DON are ¹³C, while the remaining six carbon atoms of Glc are ¹²C. The m/z difference (Δm) between M and M′ corresponds to the total number of labeled atoms in the respective ions (C_n). (C, D) Section of simulated MS/MS spectra of native and U-¹³C-labeled [DON-3-Glc + H]⁺ precursor ions. Mass increments between corresponding fragment ions (F_x and F_x′) reflect the number of ¹³C atoms per MS/MS fragment. Isotopologue signals of native and labeled precursor ions, as well as their fragments, will be present only if a corresponding broad mass isolation window is used in MS/MS analysis. (E) Coeluting chromatographic peaks of native and partly ¹³C-labeled [DON-3-Glc + H]⁺ (data provided by Kluger et al.).²²