Table 1.
Annotation of the 39 best metabolic markers.
| Variable ID | Occurrence in the model | Correlation | Observation | Detected m/z | Detected RT | P value FDR | Ion type | Predicted m/z | Δ m/z (ppm) | Putative formula | MSI level | Putative compound |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Starch | 98.6 | Negative | – | – | – | < 1.64E‐15 | – | – | – | – | ‐ | – |
| n_2561 | 90.0 | Negative | Mg(C2H2O4) n + HCOO− | 386.93908 | 0.9 | < 1.64E‐15 | – | – | – | Mg(C2H2O4) n + HCOO− | – | Mg(C2H2O4) n + HCOO− |
| p_1777 | 87.4 | Negative | Na(HCO2) n + HCOO− | 274.87218 | 1.1 | < 1.64E‐15 | – | – | – | Na(HCO2) n + HCOO− | – | Na(HCO2) n + HCOO− |
| n_0601 | 86.6 | Negative | – | 233.10296 | 3.9 | < 1.64E‐15 | [M‐H]− | 234.11024 | 0 | C10H18O6 | MSI3 | 3,6‐Dihydroxy‐2,7‐dimethyloctanedioic acid |
| p_2029 | 85.7 | Negative | – | 298.09560 | 3.6 | 1.03E‐12 | [M+H]+ | 297.08780 | 4.8 | C11H15N5O3S | MSI2 | 5′‐Methylthioadenosine |
| n_0615 | 84.8 | Negative | – | 236.05628 | 5.6 | < 1.64E‐15 | [M‐H]− | 237.06370 | 0.4 | C11H11NO5 | MSI3 | N‐Benzoylaspartic acid |
| p_2329 | 83.7 | Positive | – | 323.07473 | 7.8 | 8.91E‐08 | [M+H]+ | 322.06890 | 4.9 | C15H14O8 | MSI3 | Leucodelphinidin |
| p_0179 | 82.7 | Negative | Fragment of 251.16 | 116.05708 | 11.5 | 1.64E‐15 | [M+H]+ | 250.15640 | 4.2 | C15H22O3 | MSI3 | Xanthoxin |
| Qt027 | 82.5 | Positive | – | – | – | 1.01E‐10 | – | – | – | – | – | ND |
| p_3344 | 82.0 | Negative | – | 584.27182 | 9.1 | < 1.64E‐15 | [M+H]+ | 583.26820 | 5.9 | C34H37N3O6 | MSI2 | N1,N5,N10‐Tricoumaroyl spermidine |
| n_3183 | 81.4 | Negative | – | 436.22628 | 5.4 | < 1.64E‐15 | [M‐H]− | 437.02315 | 0.8 | C25H31O4N3 | MSI2 | N1,N10‐Dicoumaroylspermidine |
| n_2074 | 79.3 | Negative | – | 349.15000 | 7.3 | < 1.64E‐15 | [M‐H]− | 350.15727 | 0.4 | C15H26O9 | MSI3 | Azelaic acid glycoside |
| n_4005 | 78.2 | Positive | – | 503.16151 | 1.4 | 1.10E‐05 | [M‐H]− | 504.16900 | 0.4 | C18H32O16 | MSI2 | Raffinose |
| p_0421 | 79.2 | Negative | – | 144.10132 | 1.3 | < 1.64E‐15 | [M+H]+ | 143.09460 | 3.7 | C7H13O2N | MSI2 | Proline betaine |
| n_2571 | 78.3 | Negative | – | 387.16572 | 5.2 | 1.64E‐15 | [M‐H]− | 388.17330 | 1.3 | C18H28O9 | MSI2 | 7‐Epi‐12‐hydroxyjasmonic acid glucoside |
| n_4749 | 77.2 | Negative | M: 625.14020, ESI relative: p_3426 | 627.14616 | 6.0 | < 1.64E‐15 | [M‐H]− | 626.14830 | 1.3 | C27H30O17 | MSI3 | 3,3′,4′,5,7,8‐Hexahydroxyflavone; 7‐O‐α‐l‐rhamnopyranoside, 8‐O‐β‐d‐glucopyranoside |
| n_1843 | 77.1 | Negative | M: 331.04562 | 332.04902 | 8.9 | < 1.64E‐15 | [M‐H]− | 332.05320 | 0.9 | C16H12O8 | MSI3 | Quercetagetin methyl ether |
| p_0586 | 73.6 | Negative | – | 161.09152 | 1.1 | < 1.64E‐15 | [M+H]+ | 161.09207 | 3.9 | C3H7NO2 | MSI2 | d‐Alanyl‐d‐alanine |
| p_0184 | 73.0 | Negative | M: 116.06969 | 117.07322 | 1.3 | 6.79E‐05 | [M+H]+ | 115.06330 | 0.5 | C5H9O2N | MSI2 | Proline |
| p_2208 | 71.1 | Positive | – | 315.04863 | 11.1 | 0.000000151 | [M+H]+ | 314.04270 | 3.8 | C16H10O7 | MSI3 | Wedelolactone |
| n_2574 | 70.2 | Negative | – | 387.20213 | 5.2 | 1.96E‐14 | [M‐H]− | 388.20970 | 0.9 | C19H32O8 | MSI3 | 9,13‐Dihydroxy‐4‐megastigmen‐3‐one 9‐glucoside |
| n_5122 | 69.4 | Negative | – | 925.47889 | 10.0 | < 1.64E‐15 | [M‐H]− | 926.48750 | 1.1 | C47H74O18 | MSI3 | Araloside A |
| n_4791 | 69.0 | Negative | – | 639.13506 | 8.1 | 1.09E‐08 | [M‐H]− | 640.14280 | 0 | C31H28O15 | MSI3 | Quercetin 3‐(6′‐ferulylglucoside) |
| n_0657 | 68.3 | Positive | – | 241.07186 | 5.0 | 8.10E‐06 | ND | ND | ND | ND | ND | ND |
| n_2605 | 67.6 | Negative | – | 389.21773 | 8.4 | < 1.64E‐15 | [M‐H]− | 390.22540 | 0.4 | C19H34O8 | MSI3 | (3S,5R,6S,7E,9x)‐7‐Megastigmene‐3,6,9‐triol 9‐glucoside |
| n_2530 | 66.9 | Negative | – | 383.13785 | 5.6 | < 1.64E‐15 | [M‐H]− | 383.13562 | 2.1 | C19H28O4S2 | MSI3 | Unkwown |
| n_0378 | 65.0 | Negative | – | 197.04552 | 3.9 | < 1.64E‐15 | [M‐H]− | 198.05280 | 0.3 | C9H10O5 | MSI3 | 3‐(3,4‐Dihydroxyphenyl)lactic acid |
| p_1078 | 64.4 | Positive | – | 209.15278 | 5.0 | 1.20E‐05 | [M+H]+ | 208.14630 | 4.1 | C13H20O2 | MSI3 | 4‐Hydroxy β‐ionone |
| p_2652 | 64.0 | Negative | – | 365.10471 | 1.3 | < 1.64E‐15 | [M+Na]+ | 342.11622 | 1.6 | C12H22O11 | MSI2 | Trehalose |
| p_3452 | 63.6 | Negative | M1: 641.16797 | 642.17144 | 6.4 | < 1.64E‐15 | [M+H]+ | 640.16390 | 5.0 | C28H32O17 | MSI3 | Quercetagetin 7‐methyl ether 3‐neohesperidoside |
| n_1201 | 62.5 | Negative | – | 288.06021 | 1.2 | 1.14E‐11 | [M‐H]− | 289.06740 | 1.2 | C17H11N3S | MSI4 | 2‐[5‐(Pyrimidin‐4‐yl)thiophen‐2‐yl]quinoline |
| n_0421 | 62.5 | Negative | – | 204.08774 | 1.3 | < 1.64E‐15 | [M‐H]− | 205.09500 | 0.2 | C8H15NO5 | MSI3 | N‐Acetyl‐d‐fucosamine |
| n_4973 | 62.5 | Negative | M: 719.16089 | 720.16461 | 7.6 | < 1.64E‐15 | [M‐H]− | 720.16900 | 1.2 | C36H32O16 | MSI2 | Sagerinic acid |
| n_4127 | 62.2 | Negative | – | 515.21332 | 7.7 | 2.34E‐03 | [M‐H]− | 516.21340 | 0.5 | C24H36O12 | MSI3 | CucurbitosideF |
| p_1908 | 61.4 | Negative | Fragment of 449.10553 | 287.05382 | 4.0 | 1.35E‐12 | [M+H]+ | 449.10501 | 6.2 | C21H20O11 | MSI2 | Luteolin‐4′‐O‐glucoside |
| n_4969 | 61.3 | Negative | – | 717.14574 | 7.7 | < 1.64E‐15 | [M‐H]− | 718.15340 | 0.2 | C36H30O16 | MSI3 | Salvianolic acid L |
| p_2660 | 60.8 | Negative | Fragment of 394.20529 | 366.17393 | 7.2 | < 1.64E‐15 | [M+H]+ | 393.19400 | 7.3 | C24H27NO4 | MSI3 | Tylophorine |
| p_0576 | 60.5 | Negative | – | 160.09622 | 1.3 | < 1.64E‐15 | [M+H]+ | 159.08950 | 6.2 | C7H13O3N | MSI3 | trans‐4‐Hydroxy‐l‐proline betaine |
| p_1252 | 60.2 | Negative | – | 227.12687 | 5.1 | 3.95E‐13 | [M+H]+ | 226.12050 | 4.6 | C12H18O4 | MSI3 | 12‐Hydroxyjasmonic acid |
ND, not determined.