Table 4.
List of identified compounds in metabolomic analysis.
| Compound | [P+T+R] vs. [P+HA+R] | [P+HA+R] | [P+T+R] | Mass | RT | Molecular formula | Putative identification/formula | Id. score | Composite spectrum |
|---|---|---|---|---|---|---|---|---|---|
| 1 | 0,444101 | 0,939036 | 1,383138 | 1033,5474 | 6,9830 | C50H83NO21 | Tomatine | 96.94 | 1034.5547- 1035,5583-1036.5615 |
| 2 | 0,368933 | 1,582161 | 1,951094 | 577,3991 | 6,9840 | C34H51N5O3 | Unknown | 97.86 | 578.4063-579.4097-580.41205 |
| 3 | 0,277088 | 1,130523 | 1,407611 | 1031,5320 | 6,9000 | C50H81NO21 | Dehydrotomatine | 89.22 | 1032.5393-1033.5428-1034.5494 |
| 4 | 0,187634 | 0,995527 | 1,183162 | 415,3459 | 6,9830 | C27H45NO2 | Tomatidine | 98.62 | 416.35303-417.3561-418.35898 |
| 5 | 0,953433 | 0,394625 | 1,348058 | 575,3835 | 6,9030 | C34H49N5O3 | Unknown | NI | 576.3907-577.39386 |
| 6 | 0,367650 | 0,944839 | 1,312489 | 103,1002 | 1,6770 | C5H13NO | 2-Amino-3-methyl-1-butanol | 86.8 | 104.1074-105.11036 |
| 7 | 0,487186 | 0,896811 | 1,383997 | 137,0480 | 1,7850 | C7H7NO2 | Methyl nicotinate-(Trigonelline) | 86.76 | 138.05537-139.05818 |
| 8 | 1,07620330 | 0,94239616 | 2,01859950 | 1048,5581 | 6,9010 | C37H72N22O14 | Unknown | NI | 525.2868-525.78828-526.2919 |
| 9 | 1,45554260 | 17,51499600 | 18,97054000 | 413,3296 | 6,9040 | C27H43NO2 | 5alpha-Tomatidan-3-one | 81.25 | 414.33713-415.34024 |
| 10 | −16,15150800 | 17,28217900 | 1,13067050 | 739,4512 | 6,9800 | C39H65NO12 | Lycoperoside D-γ tomatine | 67.78 | 740.4583-741.4614 |
| 11 | −0,47575950 | 1,95826770 | 1,48250820 | 921,0026 | 1,4960 | NA | Unknown | NI | 922.0098-923.0124 |
| 12 | 1,05304240 | 0,47741318 | 1,53045560 | 1063,5562 | 6,9370 | C49H73N15O12 | Unknown | NI | 1064.5641-1065.5673-1066.5693 |
| 13 | −13,95523300 | 1,50859030 | 1,13067050 | 380,2901 | 17,0060 | C21H42O4 | MG(0:0/18:0/0:0) | 76.76 | 381.29742-382.30084 |
| 14 | 0,55803300 | 0,76031590 | 1,31834890 | 109,0013 | 1,5240 | C4HN2O2 | Unknown | NI | 110.00861-111.0102 |
| 15 | 0,36856365 | 0,97294044 | 1,34150410 | 162,0528 | 6,9830 | C6H10O5 | D-Fructofuranose 1,2′:2,3′-dianhydride | 47.48 | 325.11313-163.0601) |
| 16 | 0,32262707 | 1,15023610 | 1,47286320 | 386,1730 | 10,5240 | C15H26N6O4S | CysHysLys | 62.48 | 387.18027-388.18338-425.136-409.16208 |
| 17 | −0,34325027 | 1,89385750 | 1,55060720 | 577,3975 | 6,5100 | C17H45N20O3 | Unknown | NI | 578.40515-579.4085 |
| 18 | 0,49116898 | 0,79987430 | 1,29104330 | 456,1478 | 6,9810 | C17H28O14 | Unknown | NI | 457.15494-458.15833 |
| 19 | 17,57123200 | 0,33272552 | 17,90395700 | 731,4610 | 9,6850 | C41H65NO10 | Unknown | 68.73 | 732.4684-733.4719 |
| 20 | 0,44027900 | 0,86345770 | 1,30373670 | 1033,5444 | 6,5100 | C50H83NO21 | Tomatine | 87.43 | 1034.5525-1035.5558-1036.5592 |
| 21 | 0,45742893 | 0,86361220 | 1,32104110 | 1031,5314 | 6,9000 | C50H81NO21 | Dehydrotomatine | 58.68 | 1032.5393-1033.5428 |
| 22 | 0,79794500 | −17,17997700 | −16,38203000 | 1050,5719 | 6,5100 | C27H44NO7P | unknown | NI | 526.2937-526.7954 |
| 23 | −15,39738200 | 1,82587770 | −13,57150500 | 1031,5294 | 6,2150 | C50H81NO21 | Dehydrotomatine | 60.32 | 1032.5375-1033.54 |
| 24 | 0,29756737 | 2,93896630 | 3,23653360 | 426,2018 | 13,3600 | C20H30N2O8 | Dolychil phosphate D mannose | 83.47 | 427.20892-428.2124 |
| 25 | 0,30474758 | 1,14425370 | 1,44900130 | 763,5235 | 17,7890 | NA | Unknown | 764.5308-765.5342 |
Compounds are reported with relative normalized logFC values, masses, retention times (RT), molecular formulas, putative identifications, mass scores, and composite spectra. See Figure 9.