Table 2 Identified and putative discriminant molecular features found in leaves and roots samples with untargeted analysis in positive and negative ionization mode
Predicted metabolite | m/z | Formula | Mass error (ppm) | Retention time (min) | Anova (p) | Pathway | Level of identification confidencea |
|---|---|---|---|---|---|---|---|
Leaves—ESI+ | |||||||
Methyl (1S,2S,7aS)-2-hydroxy-2-methylhexahydro-1H-pyrrolizine-1-carboxylate | 217.1543 | C10H17NO3 | − 0.9 | 3.64 | 1.85E−12 | Alkaloids derived from ornithine | Level 4 |
(−)-Swainsonine | 156.1021 | C8H15NO3 | 1.1 | 3.91 | 6.98E−11 | Alkaloids derived from ornithine | Level 4 |
(2E)-4-(beta-d-Glucopyranosyloxy)-2-(hydroxymethyl)-2-butenenitrile | 276.1073 | C11H17NO7 | − 2.8 | 3.40 | 3.73E−09 | Cyanogenic glucosides derived from valine or isoleucine | Level 4 |
Alpha-d-glucopyranosyl-(1->6)-alpha-d-glucopyranosyl-(1->6)-d-glucopyranose | 543.1324 | C18H32O16 | 0.5 | 1.23 | 5.65E−08 | Level 4 | |
Glutathione disulfide | 307.0832 | C20H32N6O12S2 | − 0.2 | 3.44 | 1.55E−05 | Sulfur metabolism | Level 1 |
Roots—ESI+ | |||||||
Glutathione disulfide | 307.0834 | C20H32N6O12S2 | 0.4 | 3.47 | 7.36E−10 | Sulfur metabolism | Level 1 |
Indoleacrylic acid | 188.0710 | C11H9NO2 | 1.0 | 3.62 | 8.86E−10 | Plant growth hormone | Level 4 |
p-Coumaric acid | 147.0448 | C9H8O3 | 4.7 | 3.58 | 4.48E−08 | Phenylpropanoid | Level 4 |
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid | 242.1748 | C13H23NO3 | − 0.9 | 3.81 | 0.001502861 | Fatty acids | Level 4 |
Leaves—ESI− | |||||||
Adenosine 5′-monophosphate | 346.0546 | C10H14N5O7P | − 3.4 | 3.10 | 2.01E−14 | Zeatin biosynthesis | Level 4 |
2-Hydroxy-3-[6-(methylsulfanyl)hexyl]succinic acid | 301.0545 | C11H20O5S | 4.5 | 0.80 | 2.42E−14 | Glucosinolates biosynthesis | Level 4 |
3,5-Dihydroxy-4-oxo-2-phenyl-7-chromanolate | 601.1384 | C15H11O5− | 3.9 | 0.90 | 5.43E−11 | Flavonoid biosynthesis | Level 4 |
(2S)-2-(Beta-d-glucopyranosyloxy)-3-methyl-3-butenenitrile | 304.1028 | C11H17NO6 | − 4.4 | 3.57 | 1.80E−09 | Cyanogenic glucosides derived from leucine | Level 4 |
(2S)-2-(Beta-d-glucopyranosyloxy)-3-methylbutanenitrile | 306.1186 | C11H19NO6 | − 4.4 | 4.16 | 8.50E−09 | Cyanogenic glucosides derived from leucine | Level 4 |
Hordatine B-like compounds | 625.3092 | C29H40N8O5 | − 4.9 | 6.19 | 9.87E−08 | Amino acid related compounds | Level 4 |
(1Z)-3-(2,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)-3-oxo-1-propen-1-olate | 601.1382 | C15H11O5− | 3.6 | 0.97 | 3.54E−06 | Flavonoid biosynthesis | Level 4 |
(6aR,11aR)-9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl 6-O-(carboxyacetyl)-beta-d-glucopyranoside | 563.1404 | C25H26O12 | − 0.5 | 5.43 | 1.83E−04 | Isoflavonoid biosynthesis | Level 4 |
Roots—ESI− | |||||||
2-Hydroxy-2-[6-(methylsulfanyl)hexyl]succinic acid | 301.0547 | C11H20O5S | 3.4 | 0.79 | 1.10E−16 | Glucosinolates biosynthesis | Level 4 |
(4R)-5-Amino-4-hydroxy-2-oxopentanoic acid | 128.0347 | C5H9NO4 | − 4.0 | 1.58 | 1.10E−16 | Arginine and proline metabolism | Level 4 |
Dehydroalanine | 260.0878 | C3H5NO2 | − 4.0 | 0.88 | 1.11E−16 | Cysteine and methionine metabolism | Level 4 |
dl-Aspartic acid | 114.0193 | C4H7NO4 | − 2.4 | 0.81 | 1.11E−16 | Amino acids | Level 1 |
l-(+)-Asparagine | 131.0456 | C4H10N2O4 | − 4.1 | 0.80 | 4.22E−15 | Amino acids | Level 1 |
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-7-chromanolate | 601.1384 | C16H13O6− | 3.6 | 0.90 | 5.22E−15 | Flavonones biosynthesis | Level 4 |
Benzoyl-beta-d-glucoside | 329.0866 | C13H16O7 | − 4.4 | 4.66 | 2.44E−14 | Glycosyl ester | Level 4 |
Citric acid | 191.0190 | C6H10O8 | − 3.3 | 1.62 | 5.17E−13 | TCA cycle | Level 1 |
l-Glutamine | 145.0612 | C5H10N2O3 | − 4.2 | 0.83 | 5.78E−12 | Biosynthesis of amino acids | Level 1 |
Sinapic acid | 245.0423 | C11H12O5 | − 3.7 | 0.98 | 6.99E−12 | Phenylpropanoids | Level 4 |
Oxidized glutathione | 611.1441 | C20H32N6O12S2 | − 1.1 | 2.05 | 8.69E−09 | Sulfur metabolism | Level 1 |