Evidence-Based Complementary and Alternative Medicine

Research Article

Integrated Network Pharmacology and UPLC/Q-TOF-MS Screen System to Exploring Anti-Inflammatory Active Components and Mechanism of Shunaoxin Pills

Table 1

MS data in (±) ESI modes and the identification results for SNX.


No.	tR (min)	Identification	Mode	m/z	MS/MS	Composition	Source	Absorbable capacity

1	2.49	Protocatechuic acid	Neg	153.0182	153 [M-H]⁻; 109 [M-H-COOH]^-	C₇H₆O₄	Angelica sinensis (Oliv.) Diels	√
2	3.05	Caffeic acid	Neg	179.0344	179 [M-H]⁻; 135 [M-H-COOH]⁻	C₉H₈O₄	Angelica sinensis (Oliv.) Diels	√
3	3.17	Vanillic acid	Neg	167.0337	167 [M-H]⁻; 149 [M-H-H₂O]⁻; 123 [M-H-COOH]⁻	C₈H₈O₄	Ligusticum chuanxiong Hort.	√
4	5.26	Ligustrazine	Neg	135.0455	135 [M-H]⁻	C₈H₁₂N₂	Angelica sinensis (Oliv.) Diels	√
5	6.42	Ferulic acid	Neg	193.0498	193 [M-H]⁻; 178 [M-H-CH₃]^-	C₁₀H₁₀O₄	Both	√
6	8.26	Guaiacol	Neg	123.0459	123 [M-H]⁻	C₇H₈O₂	Ligusticum chuanxiong Hort.	√
7	11.42	Bergapten	Pos	217.0501	217 [M+H]⁺; 189 [M+H-CO]⁺	C₁₂H₈O₄	Ligusticum chuanxiong Hort.	√
8	13.87	Anisic acid	Pos	153.0541	153 [M+H]⁺; 137 [M+H-CH₃]⁺	C₈H₈O₃	Ligusticum chuanxiong Hort.	√
9	14.10	4-OH-3-Butylphthalide	Pos	207.1044	207 [M+H]⁺; 189 [M+H-H₂O]⁺; 177 [M+H-C₂H₅]⁺	C₁₂H₁₄O₃	Angelica sinensis (Oliv.) Diels	√
10	14.57	Isoeugenol	Neg	163.1138	163 [M-H]⁻	C₁₀H₁₂O₂	Ligusticum chuanxiong Hort.	√
11	15.35	Chrysophanol	Neg	253.0714	253 [M-H]⁻; 219 [M-H-2OH]⁻; 205 [M-H-2OH-CH₃]⁻	C₁₅H₁₀O₄	Angelica sinensis (Oliv.) Diels	√
12	17.89	Spathulenol	Neg	219.0649	219 [M-H]^-	C₁₅H₂₄O	Angelica sinensis (Oliv.) Diels	√
13	19.37	Senkyunolide I	Pos	193.1247	193 [M+H]⁺; 147 [M+H-H₂O-CO]⁺	C₁₂H₁₆O₂	Angelica sinensis (Oliv.) Diels	19.37
14	22.49	Phthalic anhydride	Pos	149.1343	149 [M+H]⁺	C₈H₄O₃	Ligusticum chuanxiong Hort.	√
15	23.45	Cnidilide	Pos	195.1397	195 [M+H]⁺; 149 [M+H-H₂O-CO]⁺	C₁₂H₁₈O₂	Both	√
16	23.61	Ligustilide	Pos	191.1089	191 [M+H]⁺; 149 [M+H-C₃H₆]⁺	C₁₂H₁₄O₂	Both	√
17	26.14	Neoligustilide	Pos	191.1089	191[M+H]⁺; 149[M+H-C₃H₆]⁺	C₁₂H₁₄O₂	Ligusticum chuanxiong Hort.	√
18	27.08	Diligustilide	Pos	381.2098	381[M+H]⁺	C₂₄H₂₈O₄	Angelica sinensis (Oliv.) Diels	—