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. 2021 Mar 12;11(3):165. doi: 10.3390/metabo11030165

Table 1.

List of key discriminatory metabolites putatively identified from leaves and roots of the oat cultivars ‘Magnifico’ (Mag), ‘Dunnart’ (Dun), ‘Pallinup’ (Pal), ‘Overberg’ (Over) and ‘SWK001’ (SWK). These metabolites were identified based on OPLS-DA S-plots, with a rigorous statistical validation. All metabolites had variable importance in projection (VIP) scores >1.0.

Annotated Metabolites Molecular Formula ESI Mode m/z Rt (min) Metabolite Class Cultivars
‘Mag’ ‘Dun’ ‘Pal’ ‘Over’ ‘SWK’
Leaves
Coumaric acid C9H8O3 Neg 163.0379 3.35 Phenolic acid * *
Tryptophan C11H12N2O2 Neg 203.081 2.48 Amino acid * *
Hydroxyoctadecatrienoic acid C18H30O3 Neg 293.208 21.49 Fatty acid *
Dihydroxybenzoic acid glucoside C13H16O9 Neg 315.0742 2.52 Phenolic acid * *
Glabranin C20H20O4 Neg 323.1326 2.94 Flavonoid * *
Trihydroxyoctadecadienoic acid C18H32O5 Neg 327.2153 16.63 Fatty acid * *
Trihydroxyoctadecenoic acid C18H34O5 Neg 329.23 17.34 Fatty acid * *
Caffeoylshikimic acid C16H16O8 Neg 335.0422 2.24 Phenolic acid * *
Coumaroylquinic acid C16H18O8 Neg 337.092 3.19 Phenolic acid * *
Sinapoylglutamine C16H20N2O7 Neg 351.1257 6.48 Phenolic acid *
Feruloylquinic acid C17H20O9 Neg 367.1008 4.01 Phenolic acid *
Sinapaldehyde glucoside C17H22O9 Neg 369.1184 13.54 Phenolic acid * * * *
Dihydroferulic acid glucuronide C16H20O10 Neg 371.0958 7.21 Phenolic acid * * *
Syringin C17H24O9 Neg 371.1346 16.0 Phenolic acid * * *
Sinapic acid glucoside C17H22O10 Neg 385.1146 3.40 Phenolic acid *
Auriculoside C22H26O10 Neg 393.1752 12.10 Flavonoid * * *
Nobiletin C21H22O8 Pos 403.1454 9.53 Flavonoid * *
Sophoraflavanone G C25H28O6 Neg 423.1856 11.83 Flavonoid * * *
Licoricidin C26H32O5 Neg 423.2204 14.81 Flavonoid * * *
Isovolubilin C23H24O9 Neg 443.1328 16.81 Flavonoid * * *
Isoquercetin C21H20O12 Neg 463.0895 6.59 Flavonoid *
Xeractinol C21H22O12 Neg 465.1028 12.97 Flavonoid *
Isorhamnetin 7-glucoside C22H22O12 Neg 477.1038 9.03 Flavonoid * * *
Oxalate derivative C25H24O10 Neg 483.1281 12.20 Phenolic acid *
Isovitexin 2″-O-arabinoside C26H28O14 Pos 563.1393 10.08 Flavonoid * *
Vitexin 2″-O-rhamnoside C27H30O14 Neg 577.1545 10.49 Flavonoid * * *
Neocarlinoside C26H28O15 Neg 579.1349 8.53 Flavonoid *
Acacetin-7-O-rutinoside C28H32O14 Pos 593.186 11.20 Flavonoid * * *
Isovitexin 2″-O-glucoside C27H30O15 Neg 593.1488 9.94 Flavonoid * * * *
Isovitexin-7-O-glucopyranoside C27H30O15 Pos 595.1499 8.50 Flavonoid * *
Prenylkaempferol diglucoside C32H38O16 Neg 677.207 14.41 Flavonoid * *
Tricin ether glucopyranoside C33H36O16 Pos 689.194 13.51 Flavonoid * * *
Avenacoside A C51H82O23 Pos 1063.539 16.58 Triterpene * * * *
Roots
Pyroglutamic acid C5H7NO3 Neg 128.033 1.16 Amino acid * * *
Phenylalanine C9H11NO2 Neg 164.068 1.67 Amino acid * * *
Citric acid C6H8O7 Neg 191.0163 1.16 Carboxylic acid * * * *
Tryptophan C11H12N2O2 Neg 203.081 2.49 Amino acid * * * *
Anthranilic acid dimer C14H12N2O4 Neg 271.07 2.49 Phenolic acid * *
Kaempferol C15H10O6 Neg 285.039 12.80 Flavonoid * * *
Hydroxylinoleic acid C18H32O3 Neg 295.15 23.87 Fatty acid * * *
Octadecenedioic acid C18H32O4 Neg 311.165 22.78 Fatty acid * * *
Dihydroxybenzoic acid glucoside C13H16O9 Neg 315.069 1.67 Phenolic acid * *
Hydroxycoumarin glucoside C15H16O8 Neg 323.097 1.68 Phenolic acid * * *
Trihydroxyoctadecadienoic acid C18H32O5 Neg 327.214 16.63 Fatty acid *
Trihydroxyoctadecenoic acid C18H34O5 Neg 329.23 17.36 Fatty acid * * *
Feruloylquinic acid C17H19O9 Neg 367.101 4.02 Phenolic acid * *
Sophoraflavanone G C25H28O6 Neg 423.186 7.65 Flavonoid *
di-Sinapoylglucoside C28H32O14 Neg 591.1693 11.20 Phenolic acid * *
Tricin ether glucopyranoside C33H36O16 Neg 687.192 13.06 Flavonoid * * * *
Avenacin A-1 C55H83NO21 Neg 1092.55 18.49 Triterpene * * *

The asterisks within the coloured cells indicate metabolites that were discriminatory for the respective cultivars compared to the other four cultivars and are indicated when detected against one or more of the other cultivars.