Table 1. Some of the annotated/tentatively identified (MI-level 2) metabolites (with VIP scores >1.0) from ergosterol-treated tobacco cells.
| # | m/z | Rt (s) | MF | MW(ave) | Compound ID name | Platform* | Metabolite category |
| 1 | 265.1545 | 599.4 | C15 H24O | 220.35 | Deoxy-capsidiol | LC-MS | Terpenoid |
| 2 | 236 | 990; 1.79 | C15O24O2 | 236 | Capsidiol | LC-MS; 2D GC-MS | Terpenoid** |
| 3 | 204 | 985; 1.65 | C15H24 | 204 | epi-Aristolochene | LC-MS; 2D GC-MS | Terpenoid |
| 4 | 222 | 1009; 1.81 | C15H26O | 222 | Farnesol | 1D GC-MS;2D GC-MS | Terpenoid |
| 5 | 155.1427 | 745.8 | C10H18O | 154.249 | Geraniol | LC-MS | Terpenoid |
| 6 | 449.1883 | 616.2 | C20H36O7P2 | 450.443 | Geranylgeranyl diphosphate | LC-MS | Terpenoid |
| 7 | 291.1369 | 595.8 | C15H26O3 | 254.365 | Hydroxy-dihydrolubimin | LC-MS | Terpenoid |
| 8 | 297.144 | 185.4 | C15H24O3 | 252.349 | Hydroxylubimin | LC-MS | Terpenoid |
| 9 | 311.1166 | 642.6 | C15H24O2 | 236.349 | Lubimin | LC-MS | Terpenoid |
| 10 | 261.1245 | 175.2 | C14H22O2 | 222.323 | Rishitin | LC-MS; 1D, 2D GC-MS | Terpenoid** |
| 11 | 309.144 | 444 | C15H22O | 218.334 | Solavetivone | LC-MS; 2D GC-MS | Terpenoid |
| 12 | 389.181 | 738 | C18H30O9 | 390.425 | (−)-11-Hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside | LC-MS | Signaling |
| 13 | 337.09 | 570.6 | C15H20O5 | 280.316 | 8′-Hydroxyabscisate | LC-MS | Signaling |
| 14 | 295.1142 | 774.6 | C12H18O4 | 226.268 | epi-4′-Hydroxyjasmonic acid | LC-MS | Signaling |
| 15 | 211.1321 | 597.6 | C12H18O3 | 210.269 | Jasmonic acid | LC-MS | Signaling |
| 16 | 299.078 | 162 | C13H16O8 | 300.261 | Salicylate 2-O-beta-D-glucoside | LC-MS | Signaling |
| 17 | 385.116 | 401.4 | C17H22O10 | 386.35 | 1-O-Sinapoyl-beta-D-glucose | LC-MS | Phenylprop |
| 18 | 195.066 | 604.2 | C10H12O4 | 196.199 | 2′.6′-Dimethoxy-4′-hydroxyacetophenone | LC-MS | Phenylprop |
| 19 | 319.083 | 649.2 | C16H16O7 | 320.294 | 4-Coumaroylshikimate | LC-MS | Phenylprop |
| 20 | 177.055 | 601.8 | C10H8O3 | 176.168 | 4-Methylumbelliferone | LC-MS | Phenylprop |
| 21 | 351.071 | 444.6 | C16H16O9 | 352.292 | 4-Methylumbelliferone glucuronide | LC-MS | Phenylprop |
| 22 | 337.0925 | 570.6 | C16H18O8 | 338.309 | 4-p-Coumaroylquinic acid | LC-MS | Phenylprop |
| 23 | 341.088 | 349.2 | C15H18O9 | 342.298 | Caffeic acid 3-glucoside; 1-Caffeoyl-beta-D-glucose | LC-MS | Phenylprop |
| 24 | 355.102 | 459.6 | C16H18O9 | 354.308 | Caffeoylquinate | LC-MS | Phenylprop |
| 25 | 335.077 | 559.8 | C16H16O8 | 336.293 | Caffeoylshikimate | LC-MS | Phenylprop |
| 26 | 312.123 | 780 | C17H17NO2 | 267.322 | Cinnamoyltyramine | LC-MS | Phenylprop |
| 27 | 181.086 | 492 | C10H12O3 | 180.2 | Coniferyl alcohol | LC-MS | Phenylprop |
| 28 | 147.044 | 570 | C9H6O2 | 146.142 | Coumarin | LC-MS | Phenylprop |
| 29 | 515.117 | 748.8 | C25H24O12 | 516.45 | Dicaffeoylquinic acid | LC-MS | Phenylprop |
| 30 | 469.1107 | 748.8 | C21H22O8 | 402.394 | Flavanone 7-O-beta-D-glucoside | LC-MS | Phenylprop |
| 31 | 193.051 | 699.6 | C10H10O4 | 194.184 | Isoferulic acid | LC-MS | Phenylprop |
| 32 | 251.151 | 445.2 | C12H18N4O2 | 250.297 | N-caffeoylputrescine | LC-MS | Phenylprop |
| 33 | 391.1 | 376.8 | C17H20O9 | 368.335 | O-Feruloylquinate | LC-MS | Phenylprop |
| 34 | 191.057 | 570.6 | C7H12O6 | 192.166 | Quinate | LC-MS | Phenylprop |
| 35 | 193.049 | 384 | C10H8O4 | 192.168 | Scopoletin | LC-MS | Phenylprop |
| 36 | 173.046 | 444.6 | C7H10O5 | 174.151 | Shikimate | LC-MS | Phenylprop |
| 37 | 415.124 | 522.6 | C17H22O9 | 370.351 | Sinapaldehyde glucoside | LC-MS | Phenylprop |
| 38 | 225.077 | 492 | C11H12O5 | 224.209 | Sinapate | LC-MS | Phenylprop |
| 39 | 342.134 | 796.8 | C19H21NO5 | 343.373 | Sinapoyltyramine | LC-MS | Phenylprop |
| 40 | 373.148 | 784.2 | C17H24O9 | 372.367 | Syringin | LC-MS | Phenylprop |
| 41 | 355.103 | 642.6 | C15H18O7 | 310.299 | trans-Cinnamoyl beta-D-glucoside | LC-MS | Phenylprop |
| 42 | 195.065 | 586.2 | C8H14O4 | 174.194 | Octadecanoic acid/suberic acid | LC-MS; 2D GC-MS | Fatty acid |
*
Identification methods/platforms: 1D GC-MS = GC-EI-MS; 2D GC-MS = GC×GC-TOF-MS; LC-MS = UHPLC-HDMS.
**
The 1D proton NMR analyses of DLLME samples indicated differential changes in spectral region 3–5.8 ppm, which could be resonance from sesquiterpenoids (rishitin and capsidiol).