Characterization of the Active Ingredient and Prediction of the Potential Mechanism of Dahuoluo Pill via Mass Spectrometry with the Network Pharmacology Method

Table 1

The identified chemical constituents in DHLP by UPLC-Q-exactive-orbitrap-MS under negative ion.

No.	t R (min)	Measured value	MS/MS	Formula	Identification	Error (ppm)	Source
1	1.08	319.1520	167.0809; 139.0866; 137.0708; 123.0555; 109.0763	C17H18O6	Evofolin B [10]	1.88	Cinnamomum cassia
2	1.21	493.1222	331.1624; 313.0565; 169.0134; 151.0029; 125.0234	C19H26O15	Gallic acid-O-diglucoside [11]	−4.66	Rhubarb
3	1.22	191.0555	129.0181; 111.0077	C6H8O7	Citric acid [12]	2.09	Radix polygoni multiflora/radix rehmanniae preparata
4	1.24	331.0679	211.0244; 169.0136; 125.0234	C13H16O10	Glucogallin [13]	−2.42	Radix aconiti kusnezoffii
5	1.29	169.0135	125.0234; 150.9698	C7H6O5	Gallic acid [12]	4.14	Radix polygoni multiflori
6	1.41	341.1083	179.0556; 135.0452	C15H18O9	1-O-Caffeoyl glucoside [14]	−0.88	Rhizoma drynariae
7	1.49	191.0555	173.0083; 127.0386; 111.0076	C7H12O6	Quinic acid [13]	3.14	Radix aconiti kusnezoffii
8	1.63	243.0634	111.0188; 68.0129	C9H12N2O6	Uridine [15]	−4.94	Radix rehmanniae preparata
9	1.64	331.0679	271.0461; 169.0135; 125.0234	C13H16O10	Gallic acid-O-glucoside [11]	−2.42	Rhubarb
10	1.87	169.0135	125.0234	C7H6O5	Gallic acid [13]	4.14	Radix aconiti kusnezoffii
11	3.85	153.0184	109.0284; 91.0177; 81.0333	C7H6O4	Protocatechin [10]	5.88	Cinnamomum cassia
12	5.43	353.0880	191.0555	C16H18O9	Chlorogenic acid [16]	−0.57	Ephedra/rhizoma coptidis/angelica sinensis
13	5.45	431.0991	311.0562; 269.0453; 265.0520; 225.0553	C21H20O10	Anthraglycoside B [10]	−1.62	Cinnamomum cassia
14	6.19	289.1455	245.1552	C15H14O6	Catechin [12]	1.38	Radix polygoni multiflori
15	6.30	207.0299	192.0423; 148.0522	C11H12O4	Trans-3,4-dimethoxycinnamic acid [17]	0	Rhizoma coptidis
16	6.93	300.9990	283.9962; 257.0093	C14H6O8	Ellagic acid [13]	0	Radix aconiti kusnezoffii/radix paeoniae rubra/myrrha
17	6.97	549.1635	255.0663; 135.0078	C26H30O13	Celery glycyrrhizin [18]	−4.01	Glycyrrhiza uralensis
18	7.08	417.1196	255.0663; 135.0078	C21H22O9	Liquiritin [18]	−1.19	Glycyrrhiza uralensis
19	7.14	405.0690	243.0661	C20H22O9	2,3,5,4′-Tetrahydroxystilbene glucoside [12]	0.25	Radix polygoni multiflori
20	7.21	167.0342	123.0076	C8H8O4	Vanillic acid [19]	4.79	Angelica sinensis
21	7.33	193.0500	179.0300; 149.0598	C10H10O4	Ferulic acid [19]	3.11	Angelica sinensis
22	7.39	623.2018	461.1673; 161.0236	C29H36O15	Acteoside [15]	4.65	Radix rehmanniae preparata
23	7.44	579.8508	459.1163; 271.0614; 151.0027	C27H32O14	Naringin [14, 20, 21]	1.55	Qingpi/rhizoma drynariae
24	7.51	295.1198	173.0085	C13H12O8	2-O-Caffeoylmalic acid [16]	−0.34	Ephedra
25	7.73	609.1401	301.0353	C28H34O15	Hesperidin [22]	0.82	Qingpi
26	8.38	631.9897	193.0500; 175.0394	C31H40O15	Rehmaionoside/isomartynoside [15]	−0.46	Radix rehmanniae preparata
27	8.63	253.0506	225.0561	C15H10O4	Chrysophanic acid [23]	0	Rhubarb
28	8.65	447.0940	285.0406	C22H24O10	2,3,5,4′-Tetrahydroxystilbene-2-O-acetyl-glucoside [12]	−0.89	Radix polygoni multiflori
29	8.82	255.0664	153.0185; 135.0185; 119.0492	C15H12O4	Isoliquiritigenin [18]	−1.57	Glycyrrhiza uralensis
30	8.89	285.0411	257.0452; 239.0349; 229.0510; 151.0027	C15H10O6	Kaempferol [24]	−2.11	Glycyrrhiza uralensis/rhizoma drynariae/ephedra
30	9.61	837.3923	661.3602; 485.3271; 351.0572	C42H62O17	Licoricesaponin G2 [18]	−1.07	Glycyrrhiza uralensis
32	10.29	269.0458	241; 0508; 225.0550	C15H10O5	Aloe-emodin [23]	−1.12	Rhubarb
33	10.34	299.0570	284.0327	C16H12O6	Kaempferide [24]	−3.01	Clove
34	10.49	821.3983	645.3605; 469.3316; 351.0573; 193.0349; 113.0233	C42H62O16	Glycyrrhizic acid [18]	−2.19	Glycyrrhiza uralensis
35	10.96	807.4189	351.0571; 193.0350.113.0233	C42H64O15	Glycyrrhizin B2 [18]	−2.11	Glycyrrhiza uralensis
36	11.54	283.0255	239.0349; 183.0445	C15H8O6	Rheinic acid [23]	−2.47	Rhubarb
37	11.62	327.1241	177.0915; 165.0549; 147.0802	C15H20O8	Dihydromelilotoside [10]	2.14	Cinnamomum cassia
38	12.53	371.1506	193.0867; 177.0192; 163.0400; 123.0441	C20H20O7	Glycosmisic acid [10]	−2.42	Cinnamomum cassia
39	13.50	351.0878	307.0975; 237.0918	C20H32O5	Cinncassiol D4 [10]	−1.14	Cinnamomum cassia
40	15.18	435.1436	417.133	C21H22O10	Dihydro kaempferol-7-O-rhamnoside [14]	−3.68	Rhizoma drynariae
41	15.34	283.0614	240.0427	C16H12O5	Emodin monomethyl ether [23]	−0.71	Rhubarb