Journal of Analytical Methods in Chemistry

Research Article

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

Table 3

The identified compounds absorbed into blood in DHLP by UPLC-Q-exactive-orbitrap-MS.


No.	Ion form	t _R (min)	Measured value	MS/MS	Formula	Identification	Error (ppm)	Type	Form (prototypes/metabolites)

1	[M + H]⁺	1.08	175.1185	158.0920, 130.0972, 116.0705	C₆H₁₄N₄O₂	Arginine	−2.28	Amino acids	Prototypes
2	[M − H]⁻	1.22	191.0191	129.0181, 111.0075	C₆H₈O₇	Citric acid	−3.14	Carboxylic acids	Prototypes
3	[M − H]⁻	1.49	191.0555	173.0081, 121.6582, 111.0075	C₇H₁₂O₆	Quinic acid	−3.14	Phenols	Prototypes
4	[M + H]⁺	2.38	127.0389	109.0285	C₆H₆O₃	5-Hydroxymethyl-2-furaldehyde	−1.57	Furans	Metabolites
5	[M + H]⁺	5.03	148.1118	133.0885	C₁₀H₁₃N	5,6,7,8-Tetrahydro-4-methylquinoline	−2.03	Alkaloids	Metabolites
6	[M − H]⁻	5.41	353.0876	191.0345	C₁₆H₁₈O₉	Chlorogenic acid	−0.57	Carboxylic acids	Prototypes
7	[M + H]⁺	5.94	417.1172	399.1086, 381.0962, 351.0851	C₂₁H₂₀O₉	Puerarin	−1.92	Flavonoids	Prototypes
8	[M − H]⁻	6.99	549.1628	255.0664, 135.0077	C₂₆H₃₀O₁₃	Celery glycyrrhizin	2.73	Flavonoids	Prototypes
9	[M − H]⁻	7.07	417.119	255.0662, 135.0076	C₂₁H₂₂O₉	Liquiritin	−0.24	Flavonoids	Prototypes
10	[M − H]⁻	7.38	579.1721	459.1163, 271.0614, 151.0027	C₂₇H₃₂O₁₄	Naringin	0.35	Glycosides	Prototypes
11	[M + H]⁺	7.5	453.1744	291.1217, 273.1113, 259.0956, 243.0646, 219.0645, 205.0493	C₂₂H₂₈O₁₀	5-O-Methylvisammioside	−2.43	Glycosides	Prototypes
12	[M + H]⁺	7.51	319.1147	301.1055, 283.0996, 255.1003, 227.1056, 164.0462	C₁₇H₁₈O₇	Aquilarone B	−9.09	Chromones	Prototypes
13	[M − H]⁻	7.7	609.1824	301.0718	C₂₈H₃₄O₁₅	Hesperidin	−0.16	Glycosides	Prototypes
14	[M − H]⁻	7.74	289.0713	245.1544	C₁₅H₁₄O₆	Catechin	−1.73	Flavonoids	Prototypes
15	[M + H]⁺	8.28	271.0596	253.1943, 243.2106	C₁₅H₁₀O₅	7,8,4′-Trihydroxyisoflavone	−1.84	Flavonoids	Metabolites
16	[M + H]⁺	8.28	271.0596	253.0493, 243.0549	C₁₅H₁₀O₅	7,8,4′-Trihydroxyisoflavone	−1.84	Flavonoids	Metabolites
17	[M + H]⁺	8.56	255.0645	237.0537, 227.0698, 199.0749	C₁₅H₁₀O₄	Daidzein	−2.74	Flavonoids	Prototypes
18	[M − H]⁻	8.57	253.0506	225.0547	C₁₅H₁₀O₄	Chrysophanic acid	0.40	Quinones	Prototypes
19	[M + H]⁺	8.89	461.1069	285.0749, 270.0515	C₂₂H₂₀O₁₁	Wogonoside	−1.95	Flavonoids	Prototypes
20	[M + H]⁺	9.5	271.0596	253.0493, 241.0493, 225.0544, 197.0956, 169.0646	C₁₅H₁₀O₅	Baicalein	−1.84	Flavonoids	Prototypes
21	[M + H]⁺	9.82	285.0748	270.0520, 267.0643, 257.0804	C₁₆H₁₂O₅	3′-Methoxyldaidzein	−3.16	Flavonoids	Metabolites
22	[M + H]⁺	10.08	233.1523	215.1419, 187.1477, 159.1165, 145.1009, 131.0854	C₁₅H₂₀O₂	Costunolide	−5.58	Terpenes	Prototypes
23	[M − H]⁻	10.47	821.3971	351.0568	C₄₂H₆₂O₁₆	Glycyrrhizic acid	0.73	Saponosides	Prototypes
24	[M − H]⁻	11.42	283.0247	239.0346, 183.0443	C₁₅H₈O₆	Rheinic acid	−0.35	Quinones	Prototypes
25	[M + H]⁺	11.44	285.0748	270.0514	C₁₆H₁₂O₅	Wogonin	−3.16	Flavonoids	Prototypes
26	[M − H]⁻	12.44	371.1132	193.0500, 177.0916	C₂₀H₂₀O₇	Glycosmisic acid	−1.08	Phenylpropanoids	Prototypes
27	[M + H]⁺	13.97	225.1118	207.1012, 151.0389	C₁₂H₁₆O₄	Chuanxionglide II	−1.33	Ester	Prototypes