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. 2019 Jan 4;9:1840. doi: 10.3389/fpls.2018.01840

Table 1.

Summary of annotated (MI-level 2) metabolites that contributed to the discriminating variability in the altered metabolomes as described by chemometric models.

Metabolites m/z Rt (min) Ion/Adduct ESI MF MW p-value FC_B FC_S FC_M Direction
1 (-)-Jasmonic acid methyl ester 245.1149 1.98 M+Na Neg C13H20O3 224.30 0.0017 1.095 1.360 1.107 Increase
2 1,2-bis-O-Sinapoyl-beta-D-glucoside 591.1695 6.59 M-H Neg C28H32O14 592.55 0.0013 1.059 1.625 1.001 Increase
3 1-O-Sinapoyl-beta-D-glucose 385.1144 5.56 M-H Neg C17H22O10 386.35 0.0000 2.437 1.020 1.021 Increase
4 2-Coumarate 163.0396 4.51 M-H Neg C9H8O3 163.15 0.0484 1.604 0.798 1.978 Increase
5 3-Methyl-4-cis-hydroxy-2-butenal 121.0273 5.13 M-H_Na Neg C5H8O2 101.12 0.0000 1.004 0.879 1.334 Increase
6 4-Coumaroylshikimate 357.0381 3.26 M-K Neg C16H16O7 320.30 0.0038 0.767 1.248 1.142 Decrease
7 4-Hydroxycoumarin 163.0385 4.69 M+H Pos C9H6O3 162.14 0.0408 3.830 2.957 0.465 Increase
8 6-Aminohexanoate 170.0586 4.11 M+H_K Pos C6H13NO2 131.18 0.0076 7.432 6.021 5.703 Increase
9 Abscisate 355.1131 4.02 M+H_FANa Pos C15H20O4 264.32 0.0000 3.912 3.814 2.933 Increase
10 Apigenin 271.0620 6.07 M+H Pos C15H10O5 270.24 0.0288 35.023 17.605 6.901 Increase
11 Apigenin 7-O-neohesperidoside 577.1548 5.95 M-H Neg C27H30O14 578.52 0.0016 21.230 11.350 3.234 Increase
12 Apigenin 7-O-β-D-glucoside 431.0978 6.67 M-H Neg C21H20O10 432.38 0.0008 11.770 10.853 2.538 Increase
13 Apigeninidin 255.0481 6.15 M+H Pos C15H11O4+ 255.24 0.0000 38.975 22.027 20.551 Increase
14 Caffeoylglucarate 371.0625 4.01 M-H Neg C15H16O11 372.28 0.0550 0.832 4.237 0.283 Decrease
15 Caffeoylquinate 353.0879 4.67 H-H Neg C16H18O9 354.31 0.0000 4.121 1.996 1.195 Increase
16 Coniferaldehyde glucoside 356.1344 3.26 M-NH3 Neg C16H20O8 340.33 0.0000 0.651 0.748 0.200 Decrease
17 Coniferin 343.1373 4.75 M+H Pos C16H22O8 342.34 0.0000 9.102 11.114 3.163 Increase
18 Coniferyl acetate 223.0956 5.44 M+H Pos C12H14O4 222.24 0.0000 0.818 0.748 0.520 Decrease
19 Coniferyl alcohol 181.0513 3.10 M+H Pos C10H12O3 180.20 0.0060 3.781 4.888 1.280 Increase
20 Coniferyl aldehyde 179.0694 5.71 M+H Pos C10H10O3 178.18 0.0000 2.105 3.467 0.579 Increase
21 Coumarin 145.0289 4.56 M-H/M+H Neg C9H6O2 146.14 0.0000 1.995 1.259 1.569 Increase
22 Coumaroyl-glucose 327.1072 7.22 M+H Pos C15H18O8 326.30 0.0000 1.306 1.055 0.529 Increase
23 Coumaryl acetate 237.0776 4.15 M-FA Neg C11H12O3 192.21 0.0000 2.331 1.643 1.049 Increase
24 Cyanidin 3-(p-coumaroyl)-glucoside 610.1549 5.90 M-NH3 Neg C30H26O13 595.53 0.0381 2.996 1.050 1.019 Increase
25 Dhurrin 334.0893 4.20 M+H_Na Pos C14H17NO7 311.29 0.0049 37.936 31.379 27.650 Increase
26 Dihydroconiferyl alcohol glucoside 411.1290 6.06 M-FA-Na Neg C16H24O8 344.36 0.8474 1.203 0.524 0.241 Increase
27 Dihydroxy-4-methoxy-isoflavanol 333.0991 3.91 M-FA Neg C16H16O5 288.30 0.0000 12.159 3.158 1.509 Increase
28 Dihydroxycinnamate 179.0341 5.29 M-H Neg C9H8O4 179.15 0.0000 1.466 0.950 0.495 Increase
29 Feruloyl-glucose 401.1081 3.19 M + FA Neg C16H20O9 356.33 0.0001 1.852 4.470 1.097 Increase
30 Fumarate 182.9915 1.75 M-FA-Na Neg C4H4O4 116.07 0.0000 0.742 1.037 0.907 Decrease
31 Geranyl-farnesyl diphosphate 591.1825 4.17 M-KCl Neg C25H44O7P2 518.57 0.0244 1.218 1.132 0.914 Increase
32 Gibberellin A9 methyl ester 375.1556 5.77 M+H_NaNa Pos C20H26O4 330.42 0.0000 2.565 1.847 1.221 Increase
33 Glutathione disulphide 611.1435 1.87 M-H Neg C20H32N6O12S2 612.63 0.0000 3.834 1.069 1.025 Increase
34 Hesperidin 609.1809 5.53 M-H Neg C28H34O15 610.57 0.0000 7.596 3.658 1.266 Increase
35 Homofuraneol 165.0523 1.83 M+H_Na Pos C7H10O3 142.15 0.0085 2.216 1.722 0.447 Increase
36 Hydroxybrassinolide 517.3128 8.17 M-Na Neg C28H48O7 496.69 0.0013 4.996 3.282 1.822 Increase
37 Hydroxyjasmonate 228.1593 6.98 M+H Pos C12H18O4 226.272 0.0100 1.422 1.519 0.309 Increase
38 Indole-3-acetaldoxime 175.0860 1.97 M+H Pos C10H10N2O 174.08 0.0009 1.140 1.719 0.809 Increase
39 Indole 116.0500 4.10 M-H Neg C8H7N 117.15 0.0079 3.591 1.373 2.933 Increase
40 Indole-3-acetamide 289.1181 4.88 M-H Neg C15H18N2O4 290.13 0.0123 1.222 2.001 1.006 Increase
41 Indole-3-acetyl-alanine 283.0479 4.78 M-K Neg C13H14N2O3 245.26 0.0000 0.793 0.906 0.692 Decrease
42 Indole-3-acetyl-beta-1-D-glucoside 337.0901 3.86 M Pos C16H19NO7 337.12 0.0000 8.370 6.306 3.136 Increase
43 Indole-3-glycerol phosphate 286.2377 11.07 M-H Neg C11H14NO6P 287.21 0.0000 0.661 0.674 0.439 Decrease
44 Indole-3-yl-acetyl-myo-inositol-L-arabinoside 468.1489 4.52 M-H Neg C21H27NO11 469.44 0.0023 1.662 1.552 0.938 Increase
45 Isoliquiritigenin 4'-glucoside 463.1243 5.36 M-FA Neg C21H22O9 418.13 0.0000 2.316 2.625 1.062 Increase
46 Isovitexin 7-O-glucoside 593.1499 6.09 M-H Neg C27H30O15 594.52 0.0000 0.641 0.782 0.242 Decrease
47 Kaempferol 3,7-O-diglucoside 609.1450 5.99 M-H Neg C27H30O16 610.52 0.0089 5.498 3.325 1.349 Increase
48 Kaempferol 3-O-glucoside 449.1075 6.71 M-HH Neg C21H19O11- 447.37 0.0000 5.777 1.550 1.042 Increase
49 Luteolin 287.0566 6.31 M+H Pos C15H10O6 286.24 0.0086 17.712 9.687 2.399 Increase
50 Luteolin 7-O-glucoside 447.0917 6.19 M-H Neg C21H20O11 448.37 0.0000 20.535 15.686 5.252 Increase
51 Luteolinidin 271.0620 6.87 M Pos C15H11O5+ 271.24 0.0001 31.158 20.078 12.412 Increase
52 Naringin 625.1770 4.49 M-FA Neg C27H32O14 580.54 0.0000 1.992 1.992 1.226 Increase
53 N-Feruloylserotonin 351.1335 11.68 M-H Neg C20H20N2O4 352.39 0.0005 0.701 0.802 0.402 Decrease
54 p-Coumaroylagmatine 275.1997 13.69 M-H Neg C14H20N4O2 276.34 0.0001 1.751 1.750 1.907 Increase
55 p-Coumaroylquinate 427.0619 1.81 M-FA-NaNa Neg C16H18O8 338.31 0.0013 0.940 0.460 1.599 Decrease
56 Pentahydroxychalcone 4'-O-glucoside 449.1067 5.39 M-H Neg C21H22O11 450.12 0.0000 2.597 1.545 0.545 Increase
57 Phenyl methanol 177.0528 4.97 M+H_FANa Pos C7H8O 108.14 0.0000 0.873 1.042 0.582 Decrease
58 Phenylalanine 164.0922 3.94 M-H Neg C9H11NO2 165.19 0.0172 0.210 1.614 0.206 Decrease
59 Phenylethylamine 142.0635 4.08 M-Na Neg C8H11N 121.18 0.0106 1.667 1.057 1.802 Increase
60 Quercetin 3-O-rhamnoside 447.0914 5.04 M-H Neg C21H20O11 448.38 0.0000 11.038 10.655 3.675 Increase
61 Quercetin 3-sulfate 426.9968 3.35 M-FA Neg C15H10O10S 382.30 0.0000 2.001 1.993 1.125 Increase
62 Quercetin-3-rhamnoside-7-rhamnoside 595.1655 5.24 M-H Neg C27H32O15 596.17 0.0499 9.950 7.112 1.013 Increase
63 Riboflavin 443.1183 5.58 M-FA-NaNa Neg C17H20N4O6 376.37 0.0081 1.864 0.941 0.641 Increase
64 Salicyl alcohol 147.0415 1.93 M+H_Na Pos C7H8O2 124.14 0.4953 2.743 1.517 0.945 Increase
65 Salicylate 2-O-beta-D-glucoside 137.0241 7.29 M-H Neg C7H6O3 138.12 0.0589 29.384 5.402 1.131 Increase
66 Sinapaldehyde glucoside 415.1247 5.68 M-FA Neg C17H22O9 370.35 0.0000 0.679 1.097 0.903 Decrease
67 Sinapoyl aldehyde 369.1187 6.02 M-H Neg C17H22O9 370.35 0.0687 5.986 2.775 1.837 Increase
68 Sinapoyl malate 385.0762 4.74 M-FA Neg C15H16O9 338.27 0.0138 0.711 1.140 1.000 Decrease
69 Sinapyl-alcohol 299.0520 7.60 M-FA-NaNa Neg C11H14O4 210.23 0.0000 1.499 1.694 1.006 Increase
70 Sophoraflavanone G 423.1834 5.39 M-H Neg C25H28O6 424.49 0.0000 1.613 0.984 0.118 Increase
71 Syringin 409.0908 4.37 M-K Neg C17H24O9 372.37 0.3814 0.897 6.358 0.636 Decrease
72 Tryptophan 205.0968 3.99 M+H Pos C11H12N2O2 204.23 0.0002 5.459 2.043 1.410 Increase

These discriminating metabolites were identified based on OPLS-DA S-plots, all with p-values < 0.05 and VIP scores > 1.0. FC refers to fold change (5 d.p.i. vs. control); and B, S, and M refer to the BTT, SWT, and MHL cultivars, respectively.