Table 3.
Phenolic compounds tentatively identified in ATL by UPLC-QTOF-MS/MS analyses.
| Peak | Rt (min) | [M − H]− (m/z) | Error (ppm) | Formula | MS/MS Fragments m/z (% Base Peak) | Proposed Compound |
|---|---|---|---|---|---|---|
| 1 | 2.35 | 191.0564 | 4.2 | C7H11O6 | 127.0405 (3.7), 111.0453 (1.2) | Quinic acid |
| 2 | 4.03 | 343.0654 | −3.2 | C14H15O10 | 191.0559 (28.0), 169.0139 (100.0), 125.0243 (73.3) | Theogallin |
| 3 | 4.29 | 169.0143 | 3.5 | C7H5O5 | 125.0244 (100), 169.0139 (74.1) | Gallic acid |
| 4 | 6.91 | 353.0864 | −2.5 | C16H17O9 | 191.0552 (100.0), 179.0348 (53.0), 135.0449 (69.3) | 3-O-Caffeoylquinic acid |
| 5 | 7.85 | 353.0862 | −3.1 | C16H17O9 | 191.0550 (100), 179.0339 (54.7), 135.0444 (68.0) | 5-O-Caffeoylquinic acid |
| 6 | 11.05 | 285.0612 | 0.7 | C12H13O8 | 153.0177 (25.6), 109.0272 (17.5) | Uralenneoside |
| 7 | 12.64 | 337.0918 | −1.5 | C16H17O8 | 191.0550 (47.6), 163.0393 (100.0), 119.0494 (65.8) | cis-4-p-Coumaroylquinic acid |
| 8 | 12.93 | 337.0923 | 0 | C16H17O8 | 191.0558 (19.4), 163.0392 (100.0), 119.0498 (54.1) | cis-5-p-Coumaroylquinic acid |
| 9 | 14.4 | 183.0323 | 16.4 | C8H7O5 | 183.0300 (31.4), 124.0194 (100.0) | 4-O-Methyl-gallate |
| 10 | 16.08 | 755.2031 | −0.5 | C33H39O20 | 609.1443 (54.7), 463.2144 (11.2), 301.0345 (21.1) | Quercetin-3-O-rhamninoside |
| 11 | 16.39 | 289.0717 | 1.7 | C15H13O6 | 245.0822 (32.9), 211.0291 (7.7) | (+)-Catechin |
| 12 | 16.91 | 863.1819 | −0.5 | C45H35O18 | 289.0710 (78.7) | cinnamtannin B1 |
| 13 | 18.65 | 479.0822 | −0.8 | C21H19O13 | 316.0219 (100.0), 287.0192 (16.2), 271.0237 (30.5) | Myricetin-O-hexoside I |
| 14 | 19.01 | 479.0828 | 0.4 | C21H19O13 | 316.0221 (100.0), 271.0249 (28.5) | Myricetin-O-hexoside II |
| 15 | 19.38 | 593.1513 | 1.2 | C27H29O15 | 593.1505 (100.0), 447.0915 (53.1), 301.0343 (61.8) | Quercetin-3,7-O-α-l-dirhamnopyranoside |
| 16 | 21.47 | 787.1001 | 0.9 | C34H27O22 | 615.0979 (18.8), 465.0670 (15.3), 169.0137 (22.7) | 1,2,3,6-Tetrakis-O-galloyl-β-D-glucose |
| 17 | 21.95 | 449.0727 | 1.6 | C20H17O12 | 316.0228 (100.0), 271.0247 (37.8) | Myricetin-arabinoside/xylopyranoside Isomer |
| 18 | 23.1 | 463.0878 | 0.2 | C21H19O12 | 316.0218 (100.0), 287.0194 (18.9) | Myricitrin |
| 19 | 24.15 | 463.0877 | 0 | C21H19O12 | 300.0267 (100.0), 255.0293 (20.9) | Quercetin-3-O-galactoside |
| 20 | 25.09 | 463.0884 | 1.5 | C21H19O12 | 300.0273 (100.0), 255.0297 (22.6) | Quercetin-3-O-glucoside (isoquercetin) |
| 21 | 26.51 | 939.1124 | 2.1 | C41H31O26 | 769.0892 (57.3), 617.0776 (20.1), 447.0559 (9.6), 169.0140 (94.8) | Pentagalloyl glucose isomer |
| 22 | 28.23 | 939.1109 | 0.5 | C41H31O26 | 769.0883 (51.5), 617.0775 (19.2), 447.0550 (9.1), 169.0140 (51.2) | Pentagalloyl glucose isomer |
| 23 | 30.12 | 433.0768 | −0.7 | C20H17O11 | 300.0271 (100.0), 255.0286 (26.8), 243.0291 (10.4) | Quercetin-3-O-arabinopyranoside |
| 24 | 33.32 | 433.0767 | −0.9 | C20H17O11 | 300.0266 (100.0), 271.0236 (59.7), 255.0297 (35.1) | Quercetin 3-O-arabinofuranoside |
| 25 | 34.94 | 447.0927 | 0 | C21H19O11 | 300.0270 (100.0), 271.0249 (51.2), 255.0295 (27.3) | Quercetin 3-O-rhamnoside |
| 26 | 56.11 | 1091.12 | −1 | C48H35O30 | 939.1072 (60.0), 769.0875 (22.8), 169.0133 (100.0) | Hexagalloyl glucose |
| 27 | 60.3 | 431.0974 | −0.9 | C21H19O10 | 285.0387 (100.0), 255.0288 (59.4), 227.0336 (34.9) | Kaempferol-3-O-α-l-rhamnoside |
| 28 | 69.26 | 609.1234 | −1.6 | C30H25O14 | 463.0871 (68.8), 300.0274 (95.3) | Quercetin-3-O-rutinoside |
| 29 | 71.72 | 301.0354 | 2 | C15H9O7 | 301.0344 (45.7), 243.0662 (100.0) | Quercetin |