Journal of Analytical Methods in Chemistry

Research Article

Diagnostic Fragment-Ion-Based for Rapid Identification of Chlorogenic Acids Derivatives in Inula cappa Using UHPLC-Q-Exactive Orbitrap Mass Spectrometry

Table 1

The retention time and mass spectrometric data of CGAs in Inula cappa.
PeaktRTheoretical mass (m/z)Experimental mass (m/z)Error (ppm)Formula [M-H]MS/MS fragmentIdentification/reactions
12.71515.14063515.14050−0.25C22H27O14MS2 [515]: 179.0343 (100), 191.0555 (21)CQA-4′-hexoside
22.85353.08781353.087981.27C16H17O9MS2 [353]: 191.0554 (100)Cis-3-CQA
33.28515.14063515.13959−2.02C22H27O14MS2 [515]: 179.0342 (100), 191.0554 (27), 341.0878 (16)CQA-4′-hexoside
43.33353.08781353.087891.18C16H17O9MS2 [353]: 191.0554 (100), 135.0440 (82), 179.0341 (45)Trans-3-CQA
53.33529.15628529.15521−2.02C23H29O14MS2 [529]: 193.0499 (100), 191.0554 (35), 173.0447 (25)3-FQA-hexoside
63.76499.14571499.146091.47C22H27O13MS2 [499]: 173.0447 (100), 93.0333 (80), 191.0555 (24), 163.0392 (14)4-pCo, 5CQA
73.76515.14063515.140690.12C22H27O14MS2 [515]: 191.0555 (100)CQA-4′-hexoside
83.83353.10894353.10687−0.97C13H21O11MS2 [353]: 191.0554 (100), 85.02814 (7), 173.0449 (4)QA-hexoside
93.97341.08781341.087981.27C15H17O9MS2 [341]: 135.0441 (100), 179.0342 (59)CA-hexoside
104.00515.14063515.140810.35C22H27O14MS2 [515]: 173.0447 (100), 179.0342 (62), 191.0554 (43), 353.0884 (3)CQA-3′-hexoside
114.16341.08781341.088011.30C15H17O9MS2 [341]: 135.0441 (100), 179.0342 (59), 161.0235 (14)CA-hexoside
124.39529.15628529.156490.40C23H29O14MS2 [529]: 173.0447 (100), 191.0554 (25), 111.0439 (20), 193.0499 (13)4FQA-hexoside
134.50515.14063515.141050.82C22H27O14MS2 [515]: 191.0554 (100), 161.0235 (14)CQA-3′-hexoside
144.63335.07724335.077331.19C16H15O8MS2 [335]: 161.0235 (100), 173.0600 (22)3-CQL
154.64341.08781341.088011.30C15H17O9MS2 [341]: 135.0441 (100), 179.0342 (71), 161.0235 (8)CA-hexoside
164.85367.10346367.103330.97C17H19O9MS2 [367]: 134.0362 (100), 193.0499 (59)3-FQA
174.87839.22515839.225150.23C37H43O22MS2 [839]: 353.0881 (100), 191.0556 (76), 173.0448 (8)DiCQA-dihexoside
184.89353.08781353.087831.12C16H17O9MS2 [353]: 191.0554 (100), 135.0441 (20), 173.0447 (15), 179.0342 (9)Trans-5-CQA
195.15335.07724335.07678−1.37C16H15O8MS2 [335]: 161.0235 (100), 201.0553 (55), 59.0125 (52), 173.0816 (24)1-CQL
205.34839.22515839.225950.96C37H43O22MS2 [839]: 341.0878 (100), 515.1416 (76), 179.0342 (32), 335.0775 (16), 353.0884 (5)DiCQA-dihexoside
215.56677.17232677.172850.78C31H33O17MS2 [677]: 515.1409 (100), 341.0879 (87), 179.0342 (64), 353.0879 (32), 191.0553 (18)DiCQA-hexoside
225.65335.07724335.077301.16C16H15O8MS2 [335]: 161.0235 (100), 135.0440 (55), 179.0339 (15), 173.04453 (7)4-CQL
235.76337.09289337.092991.20C16H17O8MS2 [337]: 173.0447 (100), 163.0392 (25)5-pCoQA
245.81335.07724335.077851.71C16H15O8MS2 [335]: 135.0441 (100), 179.0343 (31)4-CSA
255.88677.17232677.174683.48C31H33O17MS2 [677]: 353.0880 (100), 179.0342 (92), 191.0555 (48), 341.0878 (30), 335.0775 (25), 173.0447 (10)DiCQA-hexoside
265.97337.09289337.093201.41C16H17O8MS2 [337]: 191.0554 (100), 163.0392 (15)5-pCoQA
276.08515.11950515.119691.29C25H23O12MS2 [515]: 191.0554 (100), 179.0342 (95), 135.0441 (14), 353.0880 (14)1,3-DiCQA
286.14335.07724335.077551.41C16H15O8MS2 [335]: 135.0441 (100), 161.0235 (97), 173.0447 (51), 179.0342 (37)3-CSA
296.23367.10346367.103521.16C17H19O9MS2 [367]: 173.0447 (100), 93.0333 (33), 134.0362 (32), 193.0500 (13)4FQA
306.38335.07724335.077271.13C16H15O8MS2 [335]: 161.0235 (100), 135.0441 (25)1-CQL
316.42367.10346367.103521.16C17H19O9MS2 [367]: 191.0554 (100), 93.0333 (54), 134.0362 (19), 173.0447 (17), 193.0500 (13)5FQA
326.71337.09289337.093511.71C16H17O8MS2 [337]: 191.0555 (100), 173.0599 (72), 163.0392 (28), 119.0491 (19)1-pCoQA
336.73341.08781341.087860.16C15H17O9MS2 [341]:135.0441 (100), 179.0343 (18), 161.0599 (16)CA-hexoside
346.86335.07724335.077271.13C16H15O8MS2 [335]: 161.0235 (100), 173.1174 (12), 135.0040 (11)4-CQL
356.93529.13515529.136111.82C26H25O12MS2 [335]: 179.0342 (100), 191.0554 (91), 205.0324 (30)3C, 5FQA
367.05499.12458499.126533.89C25H23O11MS2 [335]: 179.0342 (100), 191.0554 (91), 205.0324 (30)3C, 5-pCoQA
377.23499.12458499.123960.47C25H23O11MS2 [499]: 163.0392 (100), 191.0555 (33), 173.0448 (9), 179.0340 (7), 337.09310 (6)Cis-3-pCo, 5CQA
387.38677.17232677.17145−1.3C31H33O17MS2 [677]: 353.0880 (100), 191.0555 (56), 515.1446 (46), 179.0343 (30), 341.0876 (20), 173.0448 (19)DiCQA-hexoside
398.02515.11950515.119380.98C25H23O12MS2 [515]: 173.0447 (100), 179.0342 (92), 191.0554 (38), 353.0879 (15), 135.0441 (14), 161.0235 (14)3,4-DiCQA
408.31515.11950515.119451.05C25H23O12MS2 [515]: 191.0554 (100), 179.0342 (60), 353.0881 (14), 135.0441 (9)3,5-DiCQA
418.32335.07724335.077090.95C16H15O8MS2 [335]: 161.0235 (100), 135.0441 (95), 173.0447 (46), 179.0342 (31)1-CQL
429.12515.11950515.119260.86C25H23O12MS2 [515]: 173.0447 (100), 179.0342 (67), 191.0555 (25), 353.0880 (21), 135.0441 (10)4,5-DiCQA
439.22499.12458499.124601.11C25H23O11MS2 [499]: 163.0392 (100), 173.0447 (84), 179.0342 (65), 191.0555 (31), 165.0912 (29), 197.0449 (24), 135.0440 (16), 335.0776 (11)Cis-3-pCo, 5CQA
449.54529.13515529.135250.19C26H25O12MS2 [529]: 193.0499 (100), 173.0447 (73), 179.0342 (62), 161.0235 (17), 335.0777 (16), 135.0440 (14), 191.0554 (12)3F, 5CQA
459.72499.12458499.125151.66C25H23O11MS2 [499]: 191.0555 (100), 163.0392 (39), 179.0343 (33), 173.0447 (13), 135.0441 (8)3C, 5-pCoQA
469.76529.13515529.135500.66C26H25O12MS2 [529]: 173.0447 (100), 193.0499 (28), 179.0342 (11)3F, 5CQA
4710.11529.13515529.135500.66C26H25O12MS2 [529]: 193.0499 (100), 173.0447 (14)3F, 5CQA
4810.28529.13515529.135500.66C26H25O12MS2 [529]: 191.0554 (100), 193.0499 (61), 179.0341 (33), 173.0447 (19)3C, 5FQA
4910.32677.15119677.151730.79C34H29O15MS2 [677]: 353.0879 (100), 335.0806 (21), 179.0342 (21), 191.0555 (13)1,3,5-TriCQA
5010.75677.15119677.151790.88C34H29O15MS2 [677]: 353.0882 (100), 179.0342 (73), 161.0236 (72), 515.1199 (53), 335.0776(29), 173.0448 (27), 497.1096 (13), 191.0556 (8)1,3,4-TriCQA
5111.20497.10893497.109561.72C25H21O11MS2 [497]: 161.0235 (100), 335.0775 (60), 247.0797 (36), 179.0342 (32), 135.0440 (20)DiCQL
5211.26499.12458499.124511.02C25H23O11MS2 [499]: 173.0447 (100), 179.0342 (42), 191.0554 (29), 353.0878 (9)4C, 5-pCoQA
5311.30367.10346367.10199−3.99C17H19O9MS2 [367]:173.0447 (100), 134.03625 (35), 191.0499 (15)4FQA
5411.62529.13515529.135250.19C26H25O12MS2 [529]: 173.0447 (100), 179.0342(27), 191.0555 (24), 193.0500 (11)4C, 5FQA
5511.68497.10893497.109441.60C25H21O11MS2 [497]:161.0235 (100), 179.0342 (97), 135.0441 (46), 247.0799 (19), 119.0338 (19)DiCQL
5612.24497.10893497.109501.66C25H21O11MS2 [497]:161.0235 (100), 335.0775 (56), 247.0797 (35), 179.0342 (30), 137.0233 (28), 135.0441 (18)DiCQL
5712.27661.15628661.15472−2.36C34H29O14MS2 [661]: 353.0879 (100), 337.0933 (56), 191.0554 (40), 179.0342 (57), 173.0448 (24), 161.0237 (21), 163.0393 (17)pCoDiCQA
5812.28691.16684691.168402.25C35H31O15MS2 [691]: 353.0879 (100), 179.0343 (75), 161.0236 (55), 335.0776 (29), 191.0553 (24), 515.1195 (22), 173.0448 (21)DiCFQA
5912.38661.15628661.15369−3.92C34H29O14MS2 [661]: 337.0931 (100), 353.0882 (74), 173.0447 (72), 179.0342 (67), 191.0555 (50), 335.0777 (27), 499.1248 (21), 515.1192 (9)pCoDiCQA
6012.56691.16684691.168211.98C35H31O15MS2 [691]: 367.1036 (100), 179.0343 (73), 353.0880 (69), 173.0448 (42), 529.1351 (32), 191.0554 (24), 335.0775 (17)DiCFQA
6112.59721.17741721.17474−3.70C36H33O16MS2 [721]: 329.1026 (100), 353.0873 (40), 515.1187 (31), 173.0444 (22), 179.0338 (15), 191.0551 (15), 335.0771 (12), 161.0232 (11), 151.0387 (8)DiCSQA
6212.72677.15119677.151730.79C34H29O15MS2 [677]: 353.0879 (100), 515.1198 (69), 173.0447 (26), 179.0341 (22), 335.0777 (12), 191.0557 (7), 161.0233 (6)1,4,5-TriCQA
6312.77721.17741721.17480−3.62C36H33O16MS2 [721]: 353.0873 (100), 191.0551 (28), 173.0444 (24), 179.0339 (23), 559.1453 (16), 329.1022 (10), 335.0765 (8), 515.1185 (7), 161.0232 (6)DiCSQA
6413.07721.17741721.17267−6.57C36H33O16MS2 [721]: 353.0873 (100), 173.0443451), 191.0550 (31), 515.1193 (30), 179.0339 (26), 559.1444 (18), 151.0387 (17), 161.0444 (16)DiCSQA
6513.11691.16684691.167661.18C35H31O15MS2 [691]: 529.1353 (100), 367.1035 (92), 353.0879 (74), 173.0447 (56), 179.0342 (52), 335.0775 (48), 161.0235 (17), 515.1199 (11)DiCFQA
6613.28721.17741721.17426−4.37C36H33O16MS2 [721]: 353.0873 (100), 173.0444 (20), 179.0338 (13), 515.1189 (12), 559.1451 (11), 191.0550 (9), 335.0769 (4)DiCSQA
6713.41499.12458499.12097−2.52C25H23O11MS2 [499]: 191.0554 (100), 173.0447 (46)3C, 5-pCoQA
6813.45721.17741721.17163−8.01C36H33O16MS2 [721]: 353.0874 (100), 173.0443 (25), 559.1452 (19), 179.0338 (14), 191.0552 (13)DiCSQA