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

Table 2

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

No.	tR (min)	Measured value	MS/MS	Formula	Identification	Error (ppm)	Source
1	1.07	175.1188	158.0922; 130.0974; 116.0704; 70.0657	C6H14N4O2	Arginine [24]	0.57	Rhizoma arisaematis
2	1.14	295.0961	277.1029; 259.0919; 241.0819; 211.0710	C18H14O4	Isoimperatorin [25]	1.36	Saposhnikovia divaricata
3	1.15	127.0389	109.0285	C6H6O3	5-Hydroxymethyl-2-furaldehyde [19]	1.57	Angelica sinensis
4	1.16	145.0494	127.0389; 109.0287	C6H8O4	Pyranone [26]	1.38	Glycyrrhiza uralensis
5	1.22	305.1015	287.1230; 273.1275	C16H16O6	Hesperetin dihydrochalcone [24]	1.64	Clove
6	1.23	280.1390	262.1281	C11H21NO7	N-Fructosyl valine [24]	0.36	Rhizoma arisaematis
7	1.24	256.0724	147.0442	C15H12O4	Liquiritigenin [16]	4.69	Glycyrrhiza uralensis
8	1.28	230.1531	166.0857; 145.0491; 128.1065	C15H19ON	Atractylenolactam [22]	3.48	Atractylodes macrocephala koidz
9	1.82	121.0648	105.0449; 93.0702	C8H8O	1-Acetophenone [19]	0	Angelica sinensis
10	3.62	394.2514	376.2479; 358.2379	C22H35NO5	Karakolidine [13]	−1.01	Radix aconiti kusnezoffii
11	5.38	166.1262	148.1120; 133.0887; 117.0701	C10H15NO	Ephedrine/pseudoephedrine [26]	1.20	Ephedra
12	5.38	148.1120	133.0887	C10H13N	5,6,7,8-Tetrahydro-4-methylquinoline [26]	0.68	Ephedra
13	5.48	408.2646	390.2631	C23H37NO5	Isotalatizidine [13]	4.90	Radix aconiti kusnezoffii
14	5.49	378.2634	360.2529	C22H35NO4	Carmichaeline [27]	1.32	Aconitum carmichaelii debx
15	5.59	355.2476	337.0915; 319.0813; 301.0712	C20H34O5	Incensole trioxide [19]	0.84	Frankincense
16	5.62	360.2437	342.2431	C22H33NO3	Napelline [13]	5.00	Radix aconiti kusnezoffii
17	5.64	180.1382	162.1276; 147.1041; 132.0813	C11H17NO	Mephedrone [26]	0.56	Ephedra
18	5.66	408.2745	390.2631	C23H37NO5	Talatizidine [27]	−0.24	Aconitum carmichaelii debx
19	5.73	193.0494	161.0596; 133.0648; 149.0589; 105.0702	C10H8O4	Scopoletin [25]	0.52	Saposhnikovia divaricata
20	5.81	358.2372	340.2267	C22H31NO3	Songorine [13, 25]	1.40	Aconitum carmichaelii debx/radix aconiti kusnezoffii
21	5.95	355.1533	337.0915; 319.0809	C21H22O5	14-Acetyl-kirilightacyl-12-transtractylodes triol [21]	1.97	Atractylodes macrocephala koidz
22	6.06	417.1176	399.1070; 381.0966; 351.0860	C21H20O9	Puerarin [17]	0.96	Radix puerariae
23	6.19	454.2795	436.2694; 404.2429	C24H39NO7	Fuziline [13, 25]	0.88	Aconitum carmichaelii debx/radix aconiti kusnezoffii
24	6.26	447.1281	429.1180; 411.1072; 393.0968	C22H22O10	Oxyayanin b trimethyl ether [17]	1.12	Radix puerariae
25	6.41	438.2542	420.2742; 388.2481	C24H39NO6	Neoline [13, 25]	1.83	Aconitum carmichaelii debx/radix aconiti kusnezoffii
26	6.60	417.1183	255.0649	C21H20O9	Daidzin [17]	−0.72	Radix puerariae
27	6.77	422.2836	390.2633	C24H39NO5	Talatizamine [13]	−3.08	Radix aconiti kusnezoffii
28	6.95	344.2508	326.2475	C22H33NO2	Bullatine A [13]	−0.58	Radix aconiti kusnezoffii
29	7.05	549.1598	531.1501; 513.1383; 495.1281; 411.1072; 393.0967; 375.0859	C26H28O13	Chrysin-6-C-arabinose-8-C-glucoside [28]	0.91	Radix scutellariae
30	7.16	163.0389	135.0441; 117.0337; 105.0704; 89.0390	C9H6O3	Umbelliferone [25]	0.61	Saposhnikovia divaricata
31	7.20	286.1434	269.1169; 239.0707; 237.0909; 209.0961; 194.0724; 143.0491; 115.0544	C17H19NO3	Coclaurine [29]	1.40	Radix linderae
32	7.20	463.0861	287.0546	C21H18O12	5,7-dihydroxyl-2′-methoxyflavone-7-O-Gluconaldehyde [28]	2.16	Radix scutellariae
33	7.20	208.0966	165.0909; 150.0678	C11H13NO3	Thalietrine [17]	0.96	Rhizoma coptidis
34	7.23	245.1170	227.0700; 199.0752; 141.0696; 128.0624; 115.8399; 91.0546	C15H16O3	Linderalactone [29]	0.82	Radix linderae
35	7.27	319.1172	301.1067; 283.0962; 255.1013; 227.1065; 164.0467	C17H18O6	Agarotetrol [30]	1.25	Aquilaria agallocha
36	7.49	581.1868	435.1288; 273.0755; 153.0182	C27H32O14	Naringenin [14]	−0.52	Rhizoma drynariae
37	7.54	453.1750	291.1222; 273.1117; 259.0960; 243.0649; 219.0649; 205.0494	C22H28O10	5-O-Methylvisammioside [31]	1.10	Saposhnikovia divaricata
38	7.57	319.1169	301.1065; 283.0960; 255.1012; 227.1063; 164.0466	C17H18O7	Aquilarone B [30]	2.19	Aquilaria agallocha
39	7.65	317.0653	302.0419; 285.0396	C16H12O7	Rhamnetin/isorhamnetin [24]	0.95	Clove
40	7.80	611.1964	449.1447; 413.1447; 431.1324; 369.0963; 345.0966; 303.0859; 263.0545	C28H34O15	Neohesperidin [32, 33]	0.98	Qingpi
41	7.95	477.1024	301.0703; 286.0468	C22H20O12	5,7,2′-trihydroxy-6-methoxyflavone-7-O-glucuraldehyde glycosides [28]	0.63	Radix scutellariae
42	8.28	419.1335	257.0806; 239.0702; 229.0858	C21H22O9	Liquiritin [26]	0.48	Glycyrrhiza uralensis
43	8.28	419.1720	223.9430; 211.0752	C22H26O8	Flavaspidic acid ab [34]	−4.77	Guanzhong
44	8.31	339.1454	323.1136; 294.1117	C20H20NO4	Jatrorrhizine [17]	3.24	Rhizoma coptidis
45	8.33	590.2904	572.2814; 540.2599; 508.2399	C31H43NO10	14-benzoylmesaconine [13]	−3.90	Radix aconiti kusnezoffii
46	8.37	271.0598	253.0493; 243.0549	C15H10O5	7,8,4′-Trihydroxyisoflavone [17]	1.11	Radix puerariae
47	8.49	447.0930	271.0598; 253.0494	C21H18O11	Baicalin [28]	−1.79	Radix scutellariae
48	8.50	431.1340	269.0805	C22H22O9	Ononin [17]	−0.93	Radix puerariae/Glycyrrhiza uralensis
49	8.51	269.0434	241.0492	C15H8O5	Coumestrol [17]	3.72	Radix puerariae
50	8.69	604.3008	586.3019; 572.2835; 554.2741; 540.2741; 522.2476	C32H45NO10	14-Benzoylaconine [13]	4.96	Radix aconiti kusnezoffii
51	8.69	255.0647	237.0543; 227.0699; 199.0751	C15H10O4	Daidzein [17]	1.96	Radix puerariae
52	8.72	193.1221	175.0753; 147.0441	C12H16O2	4-n-Pentylbenzoic acid [24]	1.04	Rhizoma arisaematis
53	8.84	291.1222	273.1118; 259.0953; 243.0649; 219.0649	C16H18O5	5-O-Methylvisamminol [31]	−3.26	Saposhnikovia divaricata
54	8.88	337.1239	321.0967; 320.0914; 292.0970	C20H18NO4	Berberine [17]	1.72	Rhizoma coptidis
55	8.95	461.1071	285.0752; 270.0518	C22H20O11	Wogonoside [28]	1.52	Radix scutellariae
56	8.96	574.2904	542.2746; 510.2484	C31H43NO9	14-Benzoylhypacoine [13]	4.88	Radix aconiti kusnezoffii
57	9.11	572.2804	554.2769; 540.2573; 522.2494	C31H41NO9	Dehydrated benzoylmesacoine [13]	−4.89	Radix aconiti kusnezoffii
58	9.11	572.3168	540.2573; 508.2308	C32H45NO8	14-O-Anisoylneoline [13]	−4.89	Radix aconiti kusnezoffii
59	9.12	203.1268	185.1328; 175.0387; 157.1009	C10H18O4	Sebacic acid [24]	4.92	Rhizoma arisaematis
60	9.13	271.0598	253.0493; 241.0493; 225.0544; 197.0956; 169.0646	C15H10O5	Baicalein [28]	1.11	Radix scutellariae
61	9.35	323.1136	294.0876	C19H16NO4	Berberrubine [17]	4.95	Rhizoma coptidis
62	9.37	588.3069	556.2897; 524.2624	C32H45NO9	14-benzoyl-methoxy-hypaconine [13]	3.40	Radix aconiti kusnezoffii
63	9.88	285.0753	270.0518; 267.0646; 257.0796	C16H12O5	3′-Methoxyldaidzein [17]	1.40	Radix puerariae
64	9.95	327.1222	221.0806; 107.0494	C19H18O6	Qinanone g (isomer) 2 [30]	1.53	Aquilaria agallocha
65	9.97	283.0960	192.0414; 164.0468	C17H14O4	6,8-Dihydroxyl-2-(2-phenethyl) chromone [30]	1.41	Aquilaria agallocha
66	10.10	233.1534	215.1428; 187.1479; 159.1167; 145.1011; 131.0855	C15H20O2	Costunolide [30]	0.86	Radix aucklandiae
67	10.25	616.3111	556.2897; 524.2632; 584.2874; 496.2664	C33H45NO10	Hypaconitine [13]	0.81	Radix aconiti kusnezoffii
68	10.50	471.3462	407.3319; 121.1012	C30H46O4	1-Carbonyl-β-boswellic acid [35]	1.49	Frankincense
69	10.68	327.1222	221.0807; 107.0484	C19H18O5	Inanone g (isomer 1) [19]	1.53	Aquilaria agallocha
70	10.69	267.1014	252.0428; 224.0479	C17H14O3	Dracorhodin [36]	4.87	Resina draconis
71	10.72	403.1380	388.1140; 373.0912; 355.0816; 327.0856	C21H22O8	Nobiletin [32, 33]	1.74	Qingpi
72	10.80	217.0493	202.0259; 189.0905; 174.0310; 161.0594; 146.0358	C12H8O4	Xanthotoxin [25]	0.92	Saposhnikovia divaricata
73	10.90	189.0909	161.0958; 147.0440; 130.0776; 119.0492; 105.0337	C12H12O2	Z-Butylidenephthalide [19]	0.53	Angelica sinensis
74	10.94	249.1484	231.1373; 213.1272; 203.9383; 189.1274; 163.0751; 135.0803	C15H20O3	Atractylenolide III [22]	4.42	Atractylodes macrocephala koidz
75	11.00	267.1010	176.0467; 161.0969; 137.0229	C17H14O3	7-Hydroxyl-2-(2-phenethyl) chromone [30]	2.25	Aquilaria agallocha
76	11.00	323.2576	305.2469; 287.2367; 269.2253	C20H34O3	Incensole oxide [19]	1.55	Frankincense
77	11.46	479.1162	317.1378; 299.6608	C22H22O12	Isorhamnetin-3-O-glucoside [24]	4.59	Clove
78	11.52	285.0753	270.0518	C16H12O5	Wogonin [28]	1.40	Radix scutellariae
79	11.77	352.1172	337.0939; 308.0923	C20H17NO5	8-O-Berberine [17]	1.99	Rhizoma coptidis
80	11.80	257.0804	239.0698; 229.2530	C15H12O4	Liquiritigenin [26]	1.17	Glycyrrhiza uralensis
81	11.92	203.0709	174.0316; 145.0287	C12H12O3	3-butenyl-7-hydroxyphthalide [19]	2.46	Angelica sinensis
82	11.95	567.2014	549.1899; 531.1796; 283.0959; 267.1010; 255.1012; 239.1062	C34H30O8	AH13 [30]	−0.18	Aquilaria agallocha
83	12.43	355.1040	191.0337; 161.0598	C16H18O9	Chlorogenic acid [17]	−4.79	Rhizoma coptidis
84	12.63	194.1167	177.0898; 151.0627; 135.0439; 91.0544	C11H15NO2	Racsalsoline [29]	4.64	Radix linderae
85	13.37	475.1534	371.0909; 341.0806	C31H23O5	Nordacorubin [37]	1.26	Resina draconis
86	13.62	233.1537	215.1429; 187.1480; 151.0753	C15H20O2	Atractylodes lactone II [21]	−0.43	Atractylodes macrocephala koidz
87	13.85	189.0909	171.1165; 159.0801; 131.0854	C12H12O2	Butylidenephthalide [19]	0.53	Angelica sinensis
88	13.89	195.0650	178.0774; 148.9767	C10H10O4	Ferulic acid [24]	1.03	Rhizoma arisaematis/clove
89	13.95	225.1118	207.1014; 151.0392	C12H16O4	Chuanxionglide II [19]	1.33	Angelica sinensis
90	13.97	217.1584	157.1010; 147.1165; 143.0854; 131.0853; 129.0699; 121.0648; 119.0856	C15H20O	Atractylone [21]	1.38	Atractylodes macrocephala koidz
91	13.98	231.1378	213.1271; 195.1166; 185.1323; 171.0797	C15H18O2	Atractylenolide I [21]	0.43	Atractylodes macrocephala koidz
92	14.33	231.1378	213.1272; 185.1325; 157.1011; 143.0855; 129.0694	C15H18O2	Dehydrocostus lactone [30]	0.43	Radix aucklandiae
93	14.33	231.1378	213.1272; 195.1168; 185.1325; 155.0932; 141.0698; 128.0622	C15H18O2	Linderenol [29]	0.87	Radix linderae
94	14.57	279.1215	261.2212; 243.2105; 173.1323; 109.1014; 91.0547	C15H18O5	Aconitine A [29]	4.3	Radix linderae
95	14.57	279.2315	261.2212	C18H30O2	γ-Linolenic acid [14]	1.07	Rhizoma drynariae
96	14.72	301.0704	286.1941	C16H12O6	Baicalein II [28]	1.00	Radix scutellariae
97	15.27	381.2045	335.2005; 191.1065	C24H28O4	Senkyunolide P [19]	3.93	Angelica sinensis
98	15.44	191.1065	173.0960; 145.1011; 117.0700; 105.0701; 91.0546	C12H14O2	Z-Ligustilide [19]	0.52	Angelica sinensis
99	15.45	381.2048	363.1941; 335.1997; 293.1533	C24H28O5	Eugelatinolide A [19]	3.15	Angelica sinensis
100	15.82	261.1120	243.2104; 215.1794; 173.1325; 145.1012; 129.0702; 105.0703; 91.0545	C15H16O4	Isolinderalactone [29]	0.38	Radix linderae
101	15.98	499.3768	121.0649	C32H50O4	Acetyl β-lactic acid [35]	2.80	Frankincense
102	16.46	852.5253	572.2840; 540.2577; 512.2659; 354.1691	C49H73NO11	8-Linoleic acid-benzoylmesaconine [13]	0.35	Radix aconiti kusnezoffii
103	16.59	866.5411	586.2986; 526.2831; 494.2518	C50H75NO11	8-Linoleic acid-benzoylaconine [13]	0.23	Radix aconiti kusnezoffii
104	16.62	836.5302	556.2900; 524.2636	C49H73NO10	8-linoleic acid-benzoylhepaconine [13]	0.60	Radix aconiti kusnezoffii
105	16.88	828.5244	572.2844; 540.2590; 512.2673	C47H73NO11	8-palmitic acid-benzoylmesaconine [13]	1.45	Radix aconiti kusnezoffii
106	16.93	365.2678	347.2577; 305.2469; 287.2365; 269.2263	C22H36O4	Incensole oxide acetate [19]	2.19	Frankincense
107	17.04	812.5305	556.2896; 524.2642; 496.2780	C47H73NO10	8-palmitic acid-benzoylhepaconine [13]	0.25	Radix aconiti kusnezoffii
108	17.2	513.3556	495.3528; 453.3362; 435.3258; 407.3304	C32H48O5	3-Acetyl-11-ketone-β-mastic acids [19]	3.51	Frankincense
109	17.24	135.0804	105.0701; 91.0546; 79.0548	C9H10O	Cinnamic alcohol [10]	0	Cinnamomum cassia presl
110	17.26	307.2625	289.2519; 271.2418; 215.1787; 201.1635	C20H34O2	Incensole [19]	1.95	Frankincense
111	17.26	307.1172	289.2519; 221.1909; 205.1953; 177.1638	C16H18O6	Cimifugin [25]	1.30	Saposhnikovia divaricata
112	18.10	581.1868	563.3374; 545.3251	C27H32O14	Naringin [32, 33]	−0.52	Qingpi
113	18.43	497.3615	437.3409; 409.3513; 391.3358	C32H48O4	3α-acetyl-9,11Deoxidizing-β-boswellic acid [19]	2.01	Frankincense
114	18.94	457.3673	421.3467; 407.2956	C30H48O3	β-Boswellic acid [35]	0.66	Frankincense
115	20.76	273.2571	229.4793; 217.1954; 163.1483; 149.1324	C20H32	Cupressene [19]	2.20	Frankincense
116	22.47	152.1064	133.9745; 116.9721	C9H13NO	Norephedrine [16]	3.94	Ephedra
117	22.65	152.1075	133.9798; 116.9721	C9H14NO	Pseudodesmethylephedrine [16]	−3.29	Ephedra