Table 2. Metabolic profiling of different parts of E. elaterium (AP: aerial part; FP: fruit peels; S: seed; EA: ethyl acetate; AC: acetone; and Wat: water)c.
| No. | R t | Name | [M + H]+ | [M − H]− | ms ms−1 | Confidence level | AP-EA | AP-Ac | AP-Ac/Wat | AP-Wat | FP-EA | FP-Ac | FP-Ac/Wat | FP-Wat | S-EA | S-Ac | S-Ac/Wat | S-Wat | Reference |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 0.62 | Caffeic acid derivative | 377 | 179 | A | − | − | − | + | − | − | − | − | − | − | − | − | 43 | |
| 2 | 0.8 | Trehalosea | 377 | 356, 350, 338, 267, 131, 89 | A | − | − | + | + | − | − | + | − | − | − | − | + | 17 | |
| 3 | 0.865 | Citric acid | 191 | 111, 87 | A | − | − | − | − | − | − | − | + | − | − | − | − | 17 | |
| 4 | 1.16 | Phenyl alanine | 166 | 119, 131 | A | − | − | + | − | − | − | − | − | − | − | − | − | 41 | |
| 5 | 5.686 | Shikimic acid | 173 | 137, 93 | A | − | − | − | − | − | − | − | − | + | + | + | − | 40 | |
| 6 | 5.707 | Aconitic acid | 173 | 111, 85 | A | − | − | − | − | − | − | − | − | + | + | + | − | 79 | |
| 7 | 6.113 | Methyl suberic acid | 187 | 125 | A | − | − | − | − | − | − | − | − | + | + | − | − | 42 | |
| 8 | 6.42 | Rutin | 611 | 609 | 301 | A | − | − | + | − | − | − | + | + | − | − | − | − | 43 |
| 9 | 6.768 | Azelaic acid | 187 | 181, 143, 125, 97 | A | − | − | − | − | − | − | − | − | + | + | + | − | 40 | |
| 10 | 7.383 | Bryoamarideb | 723 | 677, 685, 619 | A | − | − | − | + | − | − | + | + | − | − | − | + | 39 | |
| 11 | 7.385 | Cucurbitacin S | 499 | 499, 383, 149, 137, 123, 113 | A | − | − | + | + | + | + | + | + | − | − | − | − | 17 | |
| 12 | 7.419 | Cucurbitacin I 2-O-β-d-glucopyranosideb | 721 | 513, 632, 589, 580, 460, 389, 379 | A | − | + | + | + | + | + | + | − | − | − | − | 39 | ||
| 13 | 7.428 | Khekadaengoside D | 721 | 675, 598 | A | − | + | + | + | + | + | − | + | − | − | − | − | 17 | |
| 14 | 7.464 | Arvenin III | 723 | 659, 599, 550, 475, 436, 433 | A | − | − | + | + | + | + | + | + | − | − | − | − | 17 | |
| 15 | 7.643 | Kuguacin G | 501 | 483, 465, 401, 369, 341, 335, 283 | A | − | − | − | − | + | + | + | + | − | − | − | − | 39 | |
| 16 | 7.88 | Unknown ursane-type triterpenoid glycosideb | 707 | 88, 100, 309, 549, 571 | B | − | + | + | + | − | − | − | − | − | − | − | − | 17 | |
| 17 | 8.464 | Arvenin I | 765 | 701, 659, 630, 555, 113 | A | − | − | − | − | + | + | + | − | − | − | − | − | 17 | |
| 18 | 8.674 | Khekadaengoside K | 561 | 399, 443, 504, 521 | A | − | − | − | + | + | − | − | + | − | − | − | − | 39 | |
| 19 | 8.937 | Trihydroxy octadecenoic acid | 329 | 311, 171 | A | − | − | + | + | − | − | − | − | + | + | + | + | 42 | |
| 20 | 8.972 | Cucurbitacin E 2-O-β-d-glucopyranosideb | 763 | 717, 552, 527, 387, 289 | A | − | − | − | − | + | + | + | − | − | − | − | − | 39 | |
| 21 | 9.051 | Kuguacin F | 483 | 483, 448, 441, 373, 323, 321 | A | − | − | − | − | − | − | + | − | − | − | − | − | 39 | |
| 22 | 9.033 | Cucurbitacin Fb | 563 | 517, 385, 165 | A | − | − | − | + | + | + | + | + | − | − | − | + | 39 | |
| 23 | 9.11 | Arvenin IIb | 767 | 481, 647, 707 | A | − | − | − | + | + | + | + | + | − | − | − | − | 17 | |
| 24 | 9.24 | Oxo-dihydroxy-octadecenoic acid | 327 | 211, 171 | A | − | + | + | + | + | − | + | − | + | + | − | + | 80 | |
| 25 | 9.504 | 22-Deoxocucurbitoside Bb | 835 | 789, 730, 652, 578, 505, 194 | A | − | − | − | − | + | + | + | − | − | − | − | − | 39 | |
| 26 | 9.834 | Seco-cucurbitacin B derivative | 589 | 550, 515, 493, 331, 135 | A | − | − | − | − | + | + | − | − | − | − | − | − | 17 | |
| 27 | 10.37 | Cucurbitacin I | 559 | 565, 550, 540, 498 | A | − | + | + | + | + | + | + | + | − | − | − | − | 17 | |
| 28 | 11.255 | Cucurbitacin Bb | 603 | 497, 481, 463, 439, 408, 316, 274 | A | − | − | − | − | + | + | + | + | − | − | − | − | 17 | |
| 29 | 12.186 | Cucurbitacin Eb | 601 | 495, 484, 410, 347 | A | − | + | − | − | + | + | − | − | − | − | − | − | 17 | |
| 30 | 15.473 | Hydroxyoctadecadienoic acid | 295 | 277, 195 | A | − | + | − | − | + | + | + | − | + | + | + | 42 | ||
| 31 | 16.11 | Hydroxy oleic acid | 297 | 279 | A | − | − | − | − | − | − | − | − | + | + | + | 41 | ||
| 32 | 17.547 | Octadecatrienoic acid | 279 | 165, 149, 135, 123, 107, 95, 83, 69 | A | − | − | − | − | − | − | − | − | + | + | 40 | |||
| 33 | 18.83 | Octadecadienamide | 280 | 263, 246, 209, 179, 163, 147, 133 | A | − | + | + | − | + | + | + | + | − | − | + | + | 42 | |
| 34 | 20.2 | Stearidonic acid | 277 | 259 | A | + | − | − | + | + | + | − | − | − | − | − | − | 42 | |
| 35 | 20.718 | Esculin | 339 | 162 | A | − | − | − | − | − | − | + | − | + | − | − | + | 81 | |
| 36 | 20.388 | Hexadecanamide | 256 | 242, 130, 116 | A | + | + | + | + | + | + | + | + | + | + | + | + | 42 | |
| 37 | 20.903 | Oleamide | 282 | 265 | A | + | + | + | + | + | + | + | + | + | + | + | + | 42 | |
| 38 | 23.6 | Stearic acid | 284 | 200, 186, 167, 144, 125 | A | + | + | + | + | + | + | + | + | + | + | + | + | 43 |
a
[M + Cl]−.
b
[M + HCOOH-H].
c
A: A confidence level: fragmentation pattern matches a specific literature spectrum for that exact compound. B: B confidence level: class-level only, exact identity undetermined.