Evidence-Based Complementary and Alternative Medicine

Research Article

Identification of the Chemical Constituents in Simiao Wan and Rat Plasma after Oral Administration by GC-MS and LC-MS

Table 2

Characterization of compounds in SMW by RPLC-Q-TOF/MS.


Number	RT (min)	Ion mode	Characteristic ion	Fragment ions ()	Identification	Origin

1	1.77	+	118.0851	—	Valine	C
2	1.86	−	191.0650	—	Quinic acid	B, C
3	1.94	+	192.1011	133.05, 148.07, 176.05	—	A
4	2.47	+	180.1333	—	—	A
5	7.31	+	314.1678	283.08 [M − CH₄ − CH₃]⁺, 298.10 [M − CH₄]⁺	(−)-oblongine	A
6	8.12	−	367.1033	193.06 [ferulic acid − H]⁻	5-O-feruloylquinic acid	A
7	8.38	−	353.0905	179.04 [caffeic acid − H]⁻, 191.07 [quinic acid − H]⁻	Caffeotannic acid	A
8	8.39	+	448.1959	143.05, 178.09, 255.10, 286.14	—	A
9	8.88	+	342.1741	192.10 [M − C₉H₁₀O₂]⁺, 177.07 [M − C₉H₁₀O₂ − CH₃]⁺	Phellodendrine	A
10	9.35	+	328.1827	166.09, 252.09, 312.12	—	A
11	9.44	+	592.2408	178.08, 255.10, 286.14	—	A
12	9.82	+	342.1685	265.08 [M − C₂H₇N − CH₃ − CH₃OH]⁺, 282.02 [M − C₂H₇N − CH₃]⁺, 297.11 [M − C₂H₇N]⁺	Magnoflorine	A
13	9.99	+	312.1223	177.08 [M + H − C₇H₄O₂ − CH₃]⁺, 240.10 [M + H − CH₃ − CHO − CO]⁺, 268.09 [M + H − CH₃ − CHO]⁺	Cassythidine	A
14	10.29	+	314.177	192.10 [M − CH₃ − H − C₇H₇O + H]⁺, 239.07 [M − H − CO − 2CH₃]⁺, 269.11 [M − H − CO]⁺	Lotusine	A
15	10.47	−	337.0939	191.06 [quinic acid − H]⁻, 163.04	Derivation of Quinic acid	A
16	10.69	−	367.1084	173.05 [quinic acid − H₂O − H]⁻	4-O-feruloylquinic acid	A
17	10.97	−	367.1075	191.07 [quinic acid − H]⁻	3-O-feruloylquinic acid	A
18	10.991	+	356.1873	192.10, 177.08, 265.08	Menispermine	A
19	11.10	+	328.1884	121.06, 208.08	Litcubine	A
20	11.12	+	344.1842	137.06 [M − C₁₁H₁₄NO₂ − CH₃ + H]⁺, 192.09 [M − C₉H₁₁O₂ + H]⁺	Codamine	A
21	11.58	+	481.3129	173.10, 371.22 [M + H − 2H₂O − C₄H₁₀O]⁺	Ecdysterone	C
22	11.78	+	350.0995	279.05, 294.07, 322.07	—	A
23	11.89	−	525.3078	159.11, 319.20	—	C
24	11.95	+	438.2375	119.05, 147.04, 204.10, 275.17		D
25	11.99	−	567.2102	314.13, 329.15	—	A
26	12.14	+	356.185	177.08, 192.10	Xanthoplanine	A
27	12.37	−	679.2255	219.08, 337.13	—	A
28	12.53	+	324.1229	266.08 [M − CH₂ − 2H + H − CH₂]⁺, 280.09 [M − CH₂ − 2H − CO + H]⁺, 308.09 [M − CH₂ − 2H + H]⁺	Tetrahydrocoptisine	A
29	13.01	+	352.119	294.07 [M − CH₃ − H − CH₂ − CO]⁺, 308.09 [M − CH₃ − H − CO]⁺, 336.08 [M − CH₃ − H]⁺	Isomer of palmatine	A
30	14.19	+	354.0953	320.06 [M + H − H₂O − CH₃ − H]⁺, 336.04 [M + H − H₂O]⁺	Rugosinone	A
31	14.22	+	338.1376	280.09 [M − CH₃ − H − CH₂ − CO]⁺, 307.08 [M − CH₃ − H − CH3]⁺, 322.11 [M − CH₃ − H]⁺	Columbamine	A
32	14.50	+	338.1387,	280.09 [M − CH₃ − H − CH₂ − CO]⁺, 307.08 [M − CH₃ − H − CH₃]⁺, 322.10 [M − CH₃ − H]⁺	Jateorhizine	A
33	14.51	+	322.1067	279.09 [M + H − CH₃ − CO]⁺, 307.08 [M + H − CH₃]⁺	Berberubine	A
34	14.90	+	354.1677	190.08	Takatonine	A
35	15.34	+	322.1104	279.09 [M − CH₃ − CO]⁺, 307.08 [M − CH₃]⁺	Tetradehydroscoulerine	A
36	15.89	+	352.117	294.07 [M − CH₃ − H − CH₂ − CO]⁺, 308.12 [M − CH₃ − H − CO]⁺, 322.07 [M − CH₃ − H − CH₂]⁺, 336.11 [M − CH₃ − H]⁺,	Palmatine	A
37	16.34	+	336.1261	278.08 [M − CH₃ − H − CH₂ − CO]⁺, 292.10 [M − CH₃ − H − CO]⁺, 306.08 [M − CH₃ − H − CH₂]⁺, 320.09 [M − CH₃ − H]⁺	Berberine	A
38	16.63	−	426.1202	—	—	A
39	18.39	+	350.1370	292.09, 306.10, 320.09, 334.10		A
40	19.34	+	336.1217	320.09 [M − CH₃ − H]⁺, 278.08 [M − CH₃ − H − CH₂ − CO]⁺	Epiberberine	A
41	19.53	+	230.08	144.04, 172.04, 200.03	γ-Fagarine	A
42	21.39	+	200.0697	129.05, 185.04	Dictamnine	A
43	21.58	−	955.4855	793.48 [M − H − Glc]⁻, 569.41 [M − H − 2Glc − H₂O − CO₂]⁻, 523.40 [M − H − 2Glc − 2H₂O − CO₂]⁻	Chikusetsusaponin V	C
44	21.77	−	329.2349	211.14	—	A, D
45	24.43	−	793.43.65	455.37 [M − H − Glc − GlcA]⁻, 570.41 [M − 2Glc − H₂O − CO₂]⁻, 631.41 [M − H − Glc]⁻	Zingibroside R1	C
46	25.13	−	955.4419	455.37 [M − H − 2Glc − GlcA]⁻, 631.42 [M − H − 2Glc]⁻, 673.43, 793.48 [M − Glc]⁻, 835.49	Ginsenoside Ro	C
47	25.48	−	953.9747	455.37, 569.41, 631.41, 793.48, 835.48	3-O-(3′-carboxymethoxyl-3-oxyacetone acid-3′-acetal-4′-hemiketal)-β-glucuronyl-oleanolic acid-28-O-β-D-glucopyranoside	C
48	27.36	+	471.1995	161.06, 213.09, 425.19	Obakulactone	A
49	27.66	−	515.196	229.13	Nomilin	A
50	28.27	−	955.4417	455.37 [M − H − 2Glc − GlcA]⁻, 613.40 [M − H − 2Glc − H₂O]⁻, 793.48 [M − H − Glc]⁻, 835.49	Isomer of ginsenoside Ro	C
51	28.53	+	352.1152	294.07 [M − CH₃ − H − CH₂ − CO]⁺, 322.07 [M − CH₃ − H − CH₂]⁺	Isomer of Palmatine	A
52	30.30	+	255.1344	—		B
53	30.46	+	283.1302	—		B
54	30.75	+	455.2074	161.07, 183.07	Obakunone	A
55	31.00	−	313.2416	185.13	—	A, B, C, D
56	31.34	−	791.3842	455.38, 631.41	Achyranthis saponin IV	C
57	31.42	+	701.3396	251.08, 455.22	Atractysucrose-III	B
58	31.93	+	701.3385	—	Atractysucrose-III	B
59	32.00	−	677.3414	—	—	B
60	32.24	+	231.1385	128.06, 141.06, 155.08	Atractylenolide I	B
61	32.39	+	319.2237	—	—	D
62	32.60	−	295.2305	—	—	A, B, D
63	32.68	+	313.1398	—	—	B
64	32.85	+	381.1657	128.06, 52.06, 178.07	—	B
65	33.22	+	309.1098	141.07, 165.07	—	B
66	33.73	+	301.1425	—	—	A, B, C, D
67	33.91	+	325.1433	121.03, 149.02, 167.08	(2E, 8E)-2,8-decadiene-4,6-diyne-1,10-diol-1-β-D-Glycopyranoside	B
68	35.57	+	785.3907	251.08, 455.22	Atractysucrose-I	B
69	36.03	+	785.3965	233.07, 335.14, 437.21, 539.27	Atractysucrose-I	B
70	36.05	+	279.2315	—	—	A
71	36.14	−	807.4036	—	—	B
72	36.32	+	785.3951	—	Atractysucrose-I	B
73	37.15	+	303.2298	—	—	A, B, C, D
74	37.35	−	279.2378	—	—	A, B, C, D
75	37.96	+	257.2491	—	Hexadecanoic acid	A, B, C, D
76	38.53	+	283.2655	—	Oleic acid or Petroselinic acid or Octadecylic acid	A, D

A: Cortex Phellodendri; B: Rhizoma Atractylodis; C: Radix Acanthopanacis Bidentatae; D: Semen Coicis.