Ta-Xi-San Suppresses Atopic Dermatitis Involved in Multitarget Mechanism Using Experimental and Network Pharmacology Analysis

Table 1

The chemical composition analysis of TXS decoction by UPLC-Q-Exactive-MS^E

No.	Compound	Area	RT (means)	Formula	Measure m/z	Fragmentation	Delta m/z	Adducts	±	Sources
1	Matrine	1980000000	4.42	C15H24N2O	249.2	70.065, 84.0868, 152.1433	−2.46	H		KS
2	Oxysophocarpine	1200000000	6.22	C15H22N2O2	263.18	—	−1.68	H	+	KS
3	7-Demethylsuberosin	139000	36.68	C14H14O3	253.08	55.0545, 69.0699, 83.0854	−4.13	Na	+	KS
4	Kurarinone	948000	38.38	C26H30O6	461.19	—	−1.54	Na	+	KS
5	Kushenol F	939000	39.72	C25H28O6	423.18	—	0.13	H	−	KS
6	Trifolirhizin	118000000	36.85	C22H22O10	469.11	149.0228, 193.0491, 237.0754	−1.2	Na	+	KS
7	Xanthohumol	836000	37.48	C21H22O5	353.14	112.9856, 129.9757, 248.9604	−0.13	Na	−	KS
8	Isoxanthohumol	3600000	37.49	C21H22O5	377.14	92.5511, 192.9041, 203.1646	−1.33	Na	+	KS
9	Oxymatrine	2.87E + 09	7.38	C15H24N2O2	265.19	136.112, 205.1333, 247.1802	−2.45	H	+	KS
10	Methylparaben	354000000	1.53	C12H16N2O	205.13	58.0653, 91.0539, 146.0602	−1.84	H	+	KS
11	Formononetin	5670000	37.05	C16H12O4	291.06	\	−1.7	H	+	KS
12	Sophocarpine	370000000	7.42	C15H22N2O	247.18	98.0599, 150.1276, 148.1118	−1.58	H	+	KS
13	Neochlorogenic acid	5300000	18.35	C16H18O9	355.1	92.5453, 120.9673, 142.9385	−1.82	H	+	HB
14	Palmatine	80100000	34.85	C21H22NO4	352.15	127.1117, 327.2526, 377.2648	−1.91	H	+	HB
15	Oxyberberine	25000000	27.16	C20H17NO5	352.12	62.1674, 79.1569, 138.1779	−1.73	H	+	HB
16	Tetrahydropalmatine	60200000	22.48	C21H25NO4	356.19	149.012, 167.0225, 315.1926	−1.35	H	+	HB
17	Rutaevin	3940000	16.31	C26H30O9	504.22	116.9857, 134.9963, 164.9843	−1.33	NH4	+	HB
18	Epiberberine	6320000000	34.6	C20H18NO4	337.12	149.012, 167.0225, 307.1769	−2.58	H	+	HB
19	Phellodendrine	1210000000	44.75	C20H24NO4	343.17	66.6729, 84.9595, 126.2253	−2.31	H	+	HB
20	Berberine	6320000000	39.32	C20H18NO4	337.12	79.9573, 96.96, 309.1704	−2.58	H	+	HB
21	Coniferin	5470000	16.79	C16H22O8	365.12	116.9857, 149.012, 164.9843	−1.49	H	+	HB
22	Vanillin	9890000	18.37	C8H8O3	153.05	105.0031, 116.9857, 149.0119	−0.56	H	+	HB
23	Paeonol	35700000	38.34	C9H10O3	167.07	56.965, 116.9857, 167.0025	−0.84	H	+	HB
24	Isovanillin	9890000	18.37	C8H8O3	153.05	—	−0.56	H	+	HB
25	Berberrubine	17900000	33.67	C19H15NO4	322.11	79.9055, 242.4609, 269.4887	−1.39	H	+	HB
26	Ethyl caffeate	1990000	22.86	C11H12O4	209.08	72.0835, 80.518, 105.3846	1.68	H	+	HB
27	Limonin	101000000	35.78	C26H30O8	493.18	88.3646, 250.7163, 350.8599	−1.86	H	+	HB/CZ
28	Ferulic acid	387000	40.09	C10H10O4	195.07	65.0387, 95.049, 121.0282	−0.41	H	+	HB
29	Esculetin	1570000	16.43	C9H6O4	177.02	58.9718, 90.998, 94.993	−0.24	H	−	HB
30	L-Adenosine	39200000	2.22	C10H13N5O4	268.1	94.0397, 119.0351, 136.0617	−1.8	H	+	HB
31	Tetrahydroberberine THB	1930000	21.77	C20H21O4N	340.15	64.0373, 142.9384	−1.17	H	+	HB
32	Berbamine	295000	36	C37H40N2O6	609.29	—	−2.32	H	+	HB
33	Jatrorrhizine	347000	42.29	C20H20NO4	339.15	64.0373, 142.9384	0.55	H	+	HB
34	Gallic acid	139000000	2.45	C7H6O5	169.01	69.0345, 97.0294, 125.0249	−0.98	H	−	DY
35	Gallic acid trimethyl ether	2260000	31.94	C10H12O5	213.08	—	−1.1	H	+	DY
36	(−)-Epigallocatechin gallate	277000	21	C22H18O11	457.08	—	−1.45	H	−	DY
37	Epigallocatechin	4470000	1.53	C15H14O7	307.08	93.8318, 122.1348, 174.7394	4.4	H	+	DY
38	Brevifolincarboxylic acid	446000	20.04	C13H8O8	315.01	106.3279, 210.9946, 310.6447	−1.36	Na	+	DY
39	(−)-Epicatechin gallate	6400000	1	C22H18O10	441.08	79.9573, 94.9808, 96.96	−1.01	H	−	DY
40	Epicatechin	80300000	15.85	C15H14O6	289.07	97.0294, 109.0294, 123.0451	−0.57	H	−	DY
41	Protocatechuic acid	2660000	4.88	C7H6O4	153.02	—	−0.58	H	−	DY
42	Methyl gallate	2920000	8.55	C8H8O5	183.03	79.9573, 95.9522, 118.9419	−0.71	H	−	DY
43	Procyanidin B1	16600000	14.89	C30H26O12	577.14	55.9346, 72.937, 90.9476	−0.24	H	−	DY
44	Procyanidin B2	16600000	14.89	C30H26O12	577.14	55.9346, 72.937, 90.9476	−0.24	H	−	DY
45	Ethyl gallate	13400000	21.71	C9H10O5	197.05	96.9601, 128.0352, 152.895	−0.25	H	−	DY
46	Ellagic acid	1020000	34.79	C14H6O8	301	—	0.52	H	−	DY
47	Hyperoside	308000	40.62	C21H20O12	465.1	—	0.86	H	+	DY
48	Ursonic acid	26600000	37.47	C30H46O3	455.35	107.9667, 192.0492, 236.9945	−1.03	H	+	DY
49	Cianidanol	80300000	15.85	C15H14O6	289.07	97.0294, 109.0294, 123.0451	−0.57	H	−	DY
50	Atractylodin	16400000	37.6	C13H10O	183.08	91.0541， 95.0490， 119.0490	−0.89	H	+	CZ
51	Atractylenolide II	40400000	38.09	C15H20O2	255.14	55.0545, 69.0699, 83.0854	−1.4	Na	+	CZ
52	Atractylenolide I	2150000	37.76	C15H18O2	254.12	55.0545, 69.0699, 81.0197	−0.09	H	+	CZ
53	Wogonin	11500000	35.27	C16H12O5	285.08	—	−1.41	H	+	CZ
54	Baicalin methyl ester	4180000	36.9	C22H20O11	283.09	—	−1.19	Na	+	CZ
55	Atractyloside A	27400000	36.27	C21H36O10	471.22	64.023, 190.5318, 350.8599	−1.57	Na	+	CZ
56	Vanillic acid	488000	1.01	C8H8O4	169.05	59.965, 57.935, 84.9586	−1.59	H	+	CZ
57	Protocatechualdehyde	3620000	37.47	C7H6O3	139.04	72.9370, 97.0074, 111.0231	−0.43	H	+	CZ
58	Citric acid	327000000	0.96	C6H8O7	191.02	85.0295, 87.0086, 111.0087	−0.4	H	−	MCX
59	Benzoic acid	82900000	1.75	C7H6O2	123.04	65.0386， 77.0384， 95.0490	−1.49	H	+	MCX
60	Caffeic acid	23200000	40.11	C9H8O4	181.05	95.0490, 103.0540, 121.0646	−1.32	H	+	MCX
61	Apigenin	2230000	36.31	C15H10O5	269.05	—	0.05	H	−	MCX/KS
62	Allantoin	2830000	0.99	C4H6N4O3	159.05	57.0700， 91.0541， 115.0546	−0.96	H	+	MCX
63	Isoscopoletin	3950000	37.01	C10H8O4	193.05	133.052, 148.0755, 191.1195	−0.76	H	+	MCX
64	Mannitol	14000000	0.97	C6H14O6	205.07	56.0497，58.0653,146.0602	−2.05	H	+	MCX
65	Scopolin	24500000	18.28	C16H18O9	377.08	92.5511， 129.6406， 203.1646	−1.57	H	+	MCX

Note: KS stands for Sophora flavescens; HB stands for Phellodendron amurense; DY stands for Sanguisorba officinalis L.; CZ stands for Atractylodes lancea; MCX stands for Portulaca oleracea.