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. 2015 Sep 3;407(26):8019–8033. doi: 10.1007/s00216-015-8975-9

Table 2.

T-2 toxin and its (putative) biotransformation products in barley

T2 metabolites RT (min) m/z d Iond Mass accuracy (ppm) Positive/negativee C-atomsf Sum formulag
T2a 17.9 484.2532 [M + NH4]+ −1.9 + 24 C24H34O9
1 15-Acetyl-T2-tetraol-Glcbh 6.7 520.2384 [M + NH4]+ −0.9 +/− 17 C23H34O12
2 15-Acetyl-T2-tetraol-MalGlcbh 8.3 606.2382 [M + NH4]+ −1.7 +/− 17 C26H36O15
3 15-Acetyl-T2-tetraol-Glc[–2H]ch 9.3 545.1872 [M + HCOO] −0.7 +/− 17 C23H32O12
4 Hydroxy-HT2-Glcb 12.1 620.2902 [M + NH4]+ −1.7 +/− 22 C28H42O14
5 Hydroxy-HT2-MalGlcb 12.6 706.2912 [M + NH4]+ −0.7 +/− 22 C31H44O17
6 T2-triol-Glcb 14.9 589.2500 [M + HCOO] −0.3 +/− 20 C26H40O12
7a HT2-di-Glcb 15.2 793.3139 [M + HCOO] +0.4 +/− 22 C34H52O18
7b HT2-di-Glcb 15.8 793.3139 [M + HCOO] +0.4 +/− 22 C34H52O18
8 HT2-3-O-β-Glca 16.1 604.2953 [M + NH4]+ −1.8 +/− 22 C28H42O13
9 HT2-MalGlcb 16.1 690.2952 [M + NH4]+ −2.3 +/− 22 C31H44O16
10 HT2a 16.8 442.2428 [M + NH4]+ −1.7 +/− 22 C22H32O8
11 T2-Glcc 17.0 651.2617 [M + Na]+ −1.0 + 24 C30H44O14
12 3-Acetyl-T2a 19.1 526.2640 [M + NH4]+ −1.3 + 24 C26H36O10
13a Feruloyl-T2bh 20.0 665.2557 [M + Na]+ −1.7 + 24 C34H42O12
13b Feruloyl-T2bh 20.2 665.2551 [M + Na]+ −2.6 + 24 C34H42O12

RT retention time, HT2 HT-2 toxin, T2 T-2 toxin, Glc glucoside, MalGlc malonylglucoside

aConfirmation with standard by comparison of retention time, accurate mass and HRMS/MS spectra

bAnnotation with accurate mass, sum formula calculations and HRMS/MS spectra

cAnnotation with accurate mass and sum formula calculations

dAccurate mass and ion species either of the chosen precursor for the follow-up MS/MS experiments or the most abundant ion species for metabolites with low intensity are provided

eDetected polarity of compound either by untargeted approach or manually found

fNumber of C-atoms derived from parent toxin

gSum formula of neutral compound

hNot recognised by untargeted approach