Table 2.
Identification of discriminant metabolites between the three wheat varieties.
| Biochemical Category | Biochemical Class | Tentative Identification | Pseudomolecolar Ion | m/z | RT (min) | Elemental Formula | Mass Error (Δppm) | Higher Metabolite Intensity in | VIP Value |
|---|---|---|---|---|---|---|---|---|---|
| Phenols | Resorcinols | Heptadecylresorcinol (C17:0) | [M − H]− | 347.2956 | 6.3 | C23H40O2 | 1.7 | spelt | 1.5 |
| Nonadecanylresorcinol (C19:0) | [M − H]− | 375.3269 | 6.9 | C25H44O2 | 1.5 | spelt | 4.2 | ||
| Nonadecenyl-resorcinol (C19:1) | [M − H]− | 373.3112 | 6.3 | C25H42O2 | 1.4 | spelt | 2.2 | ||
| Heneicosylresorcinol (C21:0) | [M − H]− | 403.3582 | 7.4 | C27H48O2 | 1.4 | spelt | 2.9 | ||
| Heneicosenyl-resorcinol (C21:1) | [M − H]− | 401.3425 | 6.9 | C27H46O2 | 1.3 | spelt | 1.5 | ||
| Tricosylresorcinol (C23:0) | [M − H]− | 431.3895 | 8 | C29H52O2 | 1.3 | emmer | 3.2 | ||
| Pentacosylresorcinol (C25:0) | [M − H]− | 459.4208 | 8.5 | C31H56O2 | 1.2 | emmer | 3.1 | ||
| Glycerophospholipids (GLP) | Lysophosphatidylcholines (LysoPC) | LysoPC 16:0 | [M + H]+ | 496.3399 | 4.5 | C24H50NO7P | 3.2 | einkorn | 4.3 |
| LysoPC 18:2 | [M + H]+ | 520.3392 | 4.2 | C26H50NO7P | 1.2 | einkorn | 3.1 | ||
| Phosphatidylcholines (PC) | PC 16:0/18:1 | [M + H]+ | 760.5851 | 8.2 | C42H82O8NP | 1.6 | einkorn | 2.9 | |
| PC 16:0/18:2 | [M + H]+ | 758.5712 | 7.9 | C42H80NO8P | 2.3 | einkorn | 3.9 | ||
| Phosphatidylinositols (PI) | PI 16:0/18:1 | [M + H]+ | 835.5478 | 7.7 | C43H81O13P | 1.6 | emmer | 1.6 | |
| Glycerolipids (GL) | Diacylglycerols (DG) | DG 16:0/18:2 | [M + NH4]+ | 610.5405 | 8.8 | C37H68O5 | 1.5 | emmer | 4.9 |
| Triacylglycerols (TG) | TG 16:0/16:0/18:2 | [M + NH4]+ | 848.7708 | 11.4 | C53H98O6 | 1.8 | spelt | 3.1 | |
| TG 16:0/18:1/20:1 | [M + NH4]+ | 904.8339 | 12 | C57H106O6 | 1.9 | einkorn | 3.8 |
Table columns: pseudomolecular ion = positive and negative ionization adduct; m/z = mass-to-charge ratio in daltons; RT = ion retention time in minutes; elemental formula = elemental composition of the neutral molecule; mass error ppm = Δ in ppm between the detected m/z and the theoretical m/z; higher metabolite intensity in = ion spectral intensity higher in emmer, einkorn, or spelt as indicated; VIP value = Variable Influence in Projection values.