Table 1. Metabolites of the Food Contaminant Deoxynivalenol Annotated by the Stable Isotope-Assisted Approach in HT29 and HepG2 Cells.
| DON metabolites | RT (min) | m/za | ion speciesb | mass accuracy (ppm) | polarityc | 13C-atomsd | sum formulae | levelf | MS2 |
|---|---|---|---|---|---|---|---|---|---|
| DON | 4.99 | 355.1402 | [M + Ac]− | 1.1 | ± | 15 | C15H20O6 | 1 | yes |
| DON-sulfonate 2 | 3.33 | 377.0907 | [M – H]− | –1.3 | – | 15 | C15H22O9S | 1 | yes |
| DON-10-cysteine | 3.50 | 418.1529 | [M + H]+ | –0.2 | + | 15 | C18H27NO8S | 2a | yes |
| DON-glutamylcysteineg | 4.25 | 547.1955 | [M + H]+ | –0.2 | + | 15 | C23H34N2O11S | 4 | no |
| DON-3-sulfate | 4.38 | 375.0748 | [M – H]− | –1.9 | – | 15 | C15H20O9S | 1 | yes |
| DON-10-glutathione | 4.56 | 604.2167 | [M + H]+ | –0.7 | ± | 15 | C25H37N3O12S | 2a | yes |
| DON-tyrosine | 4.81 | 478.2075 | [M + H]+ | –0.5 | + | 15 | C24H31O9N | 2b | yes |
| DON-(iso)leucine | 6.91 | 428.2280 | [M + H]+ | –1.0 | ± | 15 | C21H33O8N | 3 | yes |
| DON-phenylalanine | 7.59 | 462.2121 | [M + H]+ | –0.2 | + | 15 | C24H31O8N | 2b | yes |
| DON-penicillin G | 8.96 | 631.2313 | [M + H]+ | –1.9 | + | 15 | C31H38N2O10S | 2b | yes |
a
Accurate mass of most abundant ion species of each metabolite based on MS2 spectra from the second run.
b
Most abundant ion species.
c
Polarity where metabolite could be detected.
d
Number of 13C-atoms in the labeled conjugate.
e
Sum formula of the neutral metabolite.
f
Identification level based on Schymanski et al.41
g
Manually detected, not picked up by MetExtract.