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. 2022 Oct 27;11(21):2874. doi: 10.3390/plants11212874

Table 2.

LC-HRMS/MS-based metabolite profiling of the A. campestris subsp. lednicensis aerial part extracts.

No. Proposed Identity Class TR
(min)		 [M-H]− (m/z) MF MS/MS (m/z) AL-HE AL-DE AL-ME AL-MWE AL-WE
1 Neochlorogenic acid * Phenolic acid 9.8 353.0893 C16H18O9 191.0484, 179.0252, 135.0370 – × × × ×
2 Chlorogenic acid * Phenolic acid 13.2 353.0893 C16H18O9 191.0568, 173.0429, 135.0461 – × × × ×
3 Syringoylquinic acid Phenolic acid 14.6 371.0969 C16H20O10 353.0882, 339.0740, 209.0675, 179.0358 – – × × –
4 Esculetin-O-hexoside Coumarin 14.9 339.0715 C15H16O9 177.0233, 149.0157, 133.0217, 105.0327 – – × × ×
5 Hydroxytrimethoxyflavone
(e.g., salvigenin)		 Flavonoid 16.4 327.0847 C18H16O6 241.0099, 177.0415, 151.0075 – – × × ×
6 Artecanin hydrate Sesquiterpene 19.6 295.1169 C15H20O6 251.1300, 207.1409, 189.1280, 151.0831 × × × × ×
7 Quercetin-O-deoxyhexoside-O-hexoside (e.g., rutin) Flavonoid 23.1 609.1476 C27H30O16 300.0287, 271.0255, 151.0035 – – × × ×
8 Gallocatechin Flavonoid 25.0 305.0671 C15H14O7 225.1144, 147.0823 – × × × ×
9 Tracheloside Lignan 26.9 549.1985 C27H34O12 387.1681, 207.1037, 179.0375, 161.0251 – – × × ×
10 Eriodictyol Flavonoid 29.0 287.0567 C15H12O6 151.0046, 135.0479 × × × × ×
11 Dihydroxytrimethoxyflavone I
(e.g., penduletin)		 Flavonoid 30.1 343.0813 C18H16O7 328.0382, 313.0382, 298.0133, 285.0421, 270.0199, 255.0318, 242.0284 – × × × ×
12 Luteolin * Flavonoid 31.0 285.0400 C15H10O6 175.0386, 133.0313 – × × × ×
13 Tetrahydroxydimethoxyflavone
(e.g., eupatolitin)		 Flavonoid 31.5 345.0602 C17H14O8 330.0402, 315.0188, 287.0296, 259.0301, 259.0301, 215.0351, 175.0091, 149.0308, 121.0326 – × – – –
14 Tetrahydroxymethoxyflavone
(e.g., rhamnetin)		 Flavonoid 31.7 315.0509 C16H12O7 300.0327, 271.0269, 255.0312, 243.0322, 227.0356, 215.0350, 171.0409, 147.0202 – × × × –
15 Dihydroxydimethoxyflavone I
(e.g., rhamnazin)		 Flavonoid 33.9 329.0678 C17H14O7 314.0456, 299.0241, 271.0279, 271.0272, 243.0312, 227.0430, 215.0360, 199.0421, 185.0236, 161.0264, 151.0068, 133.0347 × × × × –
16 Dihydroxydimethoxyflavone II
(e.g., eupalitin)		 Flavonoid 35.4 329.0678 C17H14O7 314.0456, 299.0241, 271.0279, 271.0272, 243.0312, 227.0430, 215.0360, 199.0421, 185.0236, 161.0264, 151.0068, 133.0347 – × × – –
17 Trihydroxymethoxyflavone
(e.g., diosmetin)		 Flavonoid 37.0 299.0566 C16H12O6 284.0259, 255.0179, 239.0292, 227.0330, 151.0077, 133.0252 – × × × –
18 Dihydroxytrimethoxyflavone II
(e.g., eupatilin)		 Flavonoid 37.6 343.0813 C18H16O7 328.0382, 313.0382, 298.0133, 285.0421, 270.0199, 255.0318, 242.0284 × × – – –
19 Cnicin Sesquiterpene 39.4 377.1617 C20H26O7 295.1213, 251.1322, 189.1257, 151.07060 × × × × –
20 Hydroxyoctadecatrienoic acid Fatty acid 46.8 293.2118 C18H30O3 275.1973, 224.1359, 195.1381 × × × × –
21 Hydroxyoctadecadienoic acid Fatty acid 49.3 295.2269 C18H32O3 277.2162, 195.1407, 171.1029 × × × × –

AL-HE, A. campestris subsp. lednicensis hexane extract; AL-DE, A. campestris subsp. lednicensis dichloromethane extract; AL-ME, A. campestris subsp. lednicensis methanol extract; AL-MWE, A. campestris subsp. lednicensis 50% methanol extract; AL-WE, A. campestris subsp. lednicensis water extract; * confirmed by standard. The LC-HRMS/MS analyses were performed on a Phenomenex Gemini C18 column (2 mm × 100 mm, 3 μm); mobile phase 0.1% formic acid in water (A) and 0.1% formic acid in acetonitrile (B); gradient 5–60% B (0–45 min), 95% B (46–55 min); flow rate 0.2 mL/min. The following MS conditions were applied: negative ionization mode; m/z range 100–1000; gas (N2) temperature 275 °C; N2 flow 10 L/min; nebulizer 35 psi; sheath gas temperature 325 °C; sheath gas flow rate 12 L/min; capillary voltage 4000 V; nozzle voltage 1000 V; skimmer 65 V; fragmentor 140 V; collision-induced dissociation energies 10 and 30 V.