International Journal of Analytical Chemistry

Research Article

Illumination on Chemical Compounds from Qufeng Zhitong Capsule and Its Potential Pharmacological Mechanism against Rheumatoid Arthritis Based on UHPLC/Q-Orbitrap-MS Combined with Network Pharmacology Analysis

Table 1

Characterization of chemical constituents from Qufeng Zhitong capsule by UHPLC-Q Exactive Orbitrap MS.


Serial no.	t_R/min	Formula	Theoretical value (m/z)	Measured value (m/z)	Error (ppm)	Fragment ions (m/z) (%)	Ion mode	Identification	Source

1	1.09	C₇H₁₂O₆	191.05501	191.05511	0.52	191.05511 (100), 173.00810 (8.17), 127.03873 (4.84), 109.02816 (2.25)	−	Quinic acid [10]	HV, ReRC

2	1.97	C₇H₆O₅	169.01357	169.01329	−1.66	169.01329 (35.95), 125.02315 (100)	−	Gallic acid	HG

3	2.31	C₁₂H₂₂O₁₁	341.10894	341.10907	0.38	341.10892 (34.79), 180.06563 (100), 89.02310 (40.56), 59.01254 (82.79)	−	Sucrose [11]	RD

4	3.64	C₆H₆O₃	127.03894	127.03912	1.42	127.03912 (22.83), 109.02877 (100), 81.03411 (3.51)	+	5-Hydroxymethylfurfural	RD, HG, FC, HV, RAKc, ReRC

5	3.93	C₇H₆O₄	153.01878	153.01828	2.61	153.01828 (19.44) 109.02823 (100)	−	Protocatechuic acid	HG

6	5.39	C₂₂H₃₅NO₅	394.25350	394.25864	−3.20	394.25864 (100), 376.24802 (67.05), 358.23752 (3.49)	+	Karakoline [12]	RAKc

7	5.84	C₁₆H₁₈O₉	353.08671	353.08850	3.09	191.05533 (100), 179.03410 (55.29), 173.04460 (3.18), 161.02339 (3.81), 135.04395 (61.74)	−	Neochlorogenic acid	RD, HV

8	6.04	C₉H₆O₃	163.03952	163.03889	−3.07	163.03889 (100), 145.02872 (35.33), 135.04420 (77.64)	+	Umbelliferone [13]	RAP

9	6.29	C₂₇H₃₁O₁₆	611.16121	611.16107	−0.23	491.11966 (100)	−	Safflomin A [14]	FC

10	6.36	C₇H₆O₃	137.02387	137.02462	5.47	137.02344 (16.81), 93.03324 (100)	−	4-Hydroxybenzoic acid	RD, FC, HG, HV

11	8.28	C₇H₆O₂	123.04460	123.04431	−2.36	95.04965 (100)	+	4-Hydroxybenzaldehyde [15]	RD, FC, HG

12	8.47	C₂₂H₃₁NO₃	358.23822	358.23776	−1.28	340.22733 (100), 58.06599 (5.78)	+	Songorine [12]	RAKc

13	8.69	C₂₄H₃₉NO₉	486.27031	486.26990	−0.84	486.26990 (100), 436.23288 (10.55), 75.04474 (1.68)	+	Mesaconine [16]	RAKc

14	9.18	C₂₃H₃₇NO₅	408.27500	408.27451	−1.20	390.26385 (31.65), 408.27451 (100)	+	Isotalatizidine [12]	RAKc

15	9.21	C₉H₈O₄	179.03410	179.03409	−0.06	179.03409 (21.02), 135.04390 (100)	−	Caffeic acid	RD

16	9.32	C₁₆H₁₈O₉	353.08789	353.08841	1.47	191.05531 (100), 179.03452 (0.67), 161.02342 (1.93), 135.04399 (1.09)	−	Chlorogenic acid	RD, FC, HV

17	9.34	C₂₂H₃₃NO₃	360.25387	360.25336	−1.42	342.24283 (100)	+	Napelline [12]	RAKc

18	10.31	C₂₅H₄₁NO₉	500.28596	500.28568	−0.56	450.24875 (8.62), 58.06598 (100)	+	Aconine [16]	RAKc

19	10.63	C₁₆H₁₈O₉	353.08792	353.08762	−0.85	191.04462 (100), 179.03410 (64.34), 161.02251 (4.37), 135.04387 (69.27)	−	Cryptochlorogenic acid	RD, HV

20	10.74	C₁₆H₂₄O₁₀	375.12976	375.12973	−0.08	213.07625 (100), 169.04604 (27.05), 151.07535 (11.38)	−	Loganic acid	RD

21	10.93	C₂₇H₃₂O₁₆	613.17688	613.17639	−0.80	433.11356 (24.5), 415.10266 (12.10), 355.08136 (18.62), 211.02388 (100)	+	Hydroxysafflor yellow A	FC

22	11.19	C₁₇H₂₄O₉	417.14124	417.14117	−0.17	209.08131 (37.15), 59.01241 (100)	−	Syringin	HV

23	11.77	C₂₄H₃₉NO₈	470.27539	470.27505	−0.72	470.27505 (100), 438.24896 (21.47), 94.06562 (5.19)	+	Hypaconine [12]	RAKc

24	12.14	C₂₄H₃₉NO₆	438.28556	438.28540	−0.37	438.28540 (100), 388.24857 (3.00), 356.22232 (1.41)	+	Neoline [12]	RAKc

25	12.92	C₂₇H₂₂O₁₈	633.07294	633.07214	−1.26	300.99875 (100), 257.00870 (7.06), 229.01340 (7.48)	−	Corilagin	HG

26	13.53	C₂₄H₃₉NO₅	422.29065	422.29022	−1.02	422.29022 (100), 390.26398 (28.76)	+	Talatisamine [12]	RAKc

27	14.41	C₁₆H₂₂O₉	403.12404	403.12534	3.23	357.11902 (13.66), 195.06557 (20.18), 125.02322 (100)	−	Sweroside [17]	RD

28	15.25	C₁₀H₁₀O₄	195.06540	195.06530	−0.51	177.0547 (90.45), 149.96118 (36.76), 145.02849 (64.36), 117.03381 (32.89)	+	Ferulic acid	FC, ReRC, RAP

29	15.42	C₁₈H₂₈O₁₂	435.15158	435.15176	0.41	227.09209 (100), 127.03885 (56.73), 101.02310 (60.66)	−	Loganin	RD

30	17.12	C₁₇H₂₄O₁₁	403.12521	403.12555	0.84	223.06062 (18.87), 165.05470 (20.64), 121.02822 (100), 95.04887 (35.91)	−	Secoxyloganin [18]	RD

31	17.64	C₂₁H₂₀O₁₂	463.08765	463.08911	3.15	301.03543 (100)	−	6-Hydroxykaempferol 3-O-glucoside or its isomer [14]	FC

32	18.82	C₁₅H₁₀O₇	303.05048	303.04993	−1.82	303.04993 (100), 285.03894 (3.51), 257.04492 (5.75), 229.04944 (12.61)	+	6-Hydroxykaempferol or its isomer [14]	FC

33	18.82	C₁₄H₆O₈	300.99844	300.99890	1.53	300.99890 (100), 257.00940 (2.70), 229.01353 (4.23), 283.99612 (4.92), 201.01845 (3.67)	−	Ellagic acid [19]	HG

34	19.1	C₂₁H₂₀O₁₁	447.09274	447.09311	0.83	285.0401 (100)	−	Carthamone [14]	FC

35	19.47	C₂₅H₂₄O₁₂	515.11938	515.11908	−0.58	535.08786 (59.70), 191.05531 (50.97), 173.04468 (100)	−	Isochlorogenic acid B	RD, ReRC

36	19.91	C₂₅H₂₄O₁₂	515.11920	515.11902	−0.35	535.08771 (57.67), 191.05530 (100), 173.04460 (11.88)	−	Isochlorogenic acid A	RD

37	20.16	C₁₄H₁₄O₄	247.09703	247.09663	−1.62	247.09663 (100), 229.08597 (28.87), 201.09113 (1.50), 147.04411 (6.53), 131.04933 (19.54), 119.04932 (2.93)	+	Nodakenetin [13]	RAP

38	20.22	C₂₇H₃₂O₁₅	595.16630	595.16547	−1.39	301.07178 (88.62), 151.00261 (100), 107.01261 (20.31), 65.00.190 (10.98)	−	Homoeriodictyol-7-O-β-D-apiosyl-(1 ⟶ 2)-β-D-glucoside [20]	HV

39	22.21	C₃₁H₄₃NO₁₀	590.29626	590.29553	−1.24	590.29553 (100), 540.25885 (9.31), 105.03378 (77.85)	+	Benzoylmesaconine	RAKc

40	22.29	C₁₁H₆O₃	187.03952	187.03911	−2.19	187.03911 (100), 159.0441 (2.87), 143.04921 (13.44), 131.04938 (42.93), 115.05457 (28.41)	+	Psoralen [13]	RAP

41	22.4	C₂₇H₃₀O₁₅	593.15065	593.15094	1.42	285.04004 (100), 163.00266 (2.98), 151.00261 (3.61)	−	Kaempferol-3-O-rutinoside	FC

42	22.6	C₂₅H₂₄O₁₂	515.12067	515.11896	−3.32	535.08777 (72.08), 191.05525 (42.04), 173.04459 (100)	−	Isochlorogenic acid C	RD

43	23.03	C₃₂H₄₅NO₁₀	604.31189	604.31183	−0.10	604.31183 (100), 554.24884 (8.61), 105.03386 (62.41)	+	Benzoylaconine	RAKc

44	23.67	C₃₁H₄₃NO₉	574.30121	574.30127	0.10	574.30127 (100), 542.27515 (19.52), 105.03387 (66.9)	+	Benzoylhypaconine	RAKc

45	23.88	C₁₄H₁₄O₄	247.09668	247.09654	−0.57	247.09654 (82.2), 229.08595 (12.87), 201.05467 (4.15), 175.03903 (100)	+	Columbianetin	RAP

46	23.95	C₃₃H₄₆O₁₉	791.26098	791.26380	3.56	513.16101 (82.82), 459.15118 (44.71), 143.04921 (13.44), 141.01816 (62.97), 59.01250 (100)	−	Cantleyoside [17]	RD

47	25.64	C₂₀H₂₄O₇	377.16003	377.15967	−0.95	377.15967 (100), 277.10672 (2.85), 219.06523 (4.95), 205.04964 (23.52), 191.03392 (62.76), 175.03906 (22.23), 160.05196 (9.69), 147.04404 (3.10), 131.04927 (3.20)	+	Angelol D [13]	RAP

48	26.22	C₃₃H₄₅NO₁₀	616.31217	616.31207	−0.16	616.31207 (100), 556.29083 (15.79), 524.26385 (15.08), 496.27423 (4.06)	+	Hypaconitine [16]	RAKc

49	26.3	C₂₀H₂₄O₇	377.15942	377.15918	−0.64	377.15918 (100), 259.09644 (3.78), 219.06508 (6.77), 191.03375 (62.86)	+	Angelol A	RAP

50	26.47	C₂₀H₂₄O₇	377.16003	377.15967	−0.95	377.15967 (100), 277.10672 (3.01), 219.06508 (6.52), 205.04944 (24.79), 191.03374 (60.47), 175.03891 (24.15), 160.05177 (9.98), 147.04391 (2.89), 131.04916 (3.53)	+	Angelol B [13]	RAP

51	26.66	C₂₀H₂₄O₇	377.16003	377.15967	−0.95	377.15967 (100), 277.10654 (2.78), 219.06528 (6.67), 205.04968 (23.38), 191.03395 (58.86), 175.03902 (22.27), 160.05199 (9.83), 147.04385 (2.88), 131.04900 (3.03)	+	Angelol K [13]	RAP

52	26.72	C₃₅H₅₂O₂₀	837.30285	837.30530	2.93	629.24457 (53.41), 495.15112 (85.67), 459.15082 (47.06), 419.15601 (29.72), 209.08188 (21.86), 113.02312 (15.89), 101.02306 (100)	−	Triplostoside A [17]	RD

53	28.17	C₂₀H₂₄O₇	377.15955	377.15970	0.40	377.15970 (100), 219.06535 (84.13), 205.04908 (37.19), 191.03407 (23.93)	+	Angelol G	RAP

54	28.75	C₁₆H₁₆O₅	289.10754	289.10638	−4.01	229.08571 (45.08), 187.03883 (100), 175.03886 (15.25), 159.04395 (22.05), 147.0439 (2.92), 143.04909 (3.35), 131.04912 (24.23)	+	Columbianetin acetate	RAP

55	29.01	C₁₄H₁₂O₃	229.08647	229.08598	−2.14	229.08598 (100), 201.12773 (5.25), 187.03900 (72.70), 159.04416 (30.70), 147.04401 (7.49), 131.04930 (36.47)	+	Isoangenomalin [13]	RAP

56	29.09	C₁₄H₁₂O₃	229.08647	229.08624	−1.00	229.08624 (100), 201.16721 (27.01), 187.03914 (67.53), 159.04413 (25.83), 147.04410 (7.64), 131.04939 (21.57)	+	Angenomalin [13]	RAP

57	30.98	C₁₈H₃₄O₅	329.23280	329.23343	1.91	329.23343 (100), 311.22229 (3.08), 171.10187 (13.07)	−	9,12,13-Trihydroxy-10-octadecenoic acid [21]	FC

58	32.22	C₄₇H₇₆O₁₈	973.50385	973.50336	−0.50	927.49628 (7.91), 603.39175 (100), 323.09830 (15.04), 179.05513 (3.77)	−	Akebia saponin D	RD

59	32.64	C₁₅H₁₆O₃	245.11739	245.11714	−1.02	189.05455 (100), 161.05965 (4.94), 159.04401 (6.16)	+	Osthole	RAP

60	32.87	C₁₆H₁₄O₄	271.09644	271.09641	−0.11	203.03378 (100), 175.03896 (2.75), 159.04402 (9.99), 147.04399 (31.76), 131.04931 (11.46), 119.04935 (2.77)	+	Isoimperatorin	RAP

61	33.08	C₁₉H₂₀O₅	329.13828	329.13821	−0.21	229.08594 (80.17), 201.05467 (2.97), 187.03899 (100), 175.03902 (23.19), 173.05981 (3.99), 159.04408 (28.31), 147.04413 (3.70), 143.04915 (3.52), 131.04924 (29.65)	+	Columbianadin	RAP

Compared with the reference standard.