Table 3 Metabolic profiling of Si-Ni decoction analogous formulae in rat plasma.

From: Chemical and Metabolic Profiling of Si-Ni Decoction Analogous Formulae by High performance Liquid Chromatography-Mass Spectrometry

No.	Rt^a (min)	Formula	Metabolic pathway	Error (ppm)	Prototype	Group	Fold change of intensity
M1	14.26^b	C₂₂H₃₅O₅N	Demethylation	0.7	Isotalatizidine	G1	15.10
			Deethylation		Talatizamine
M2	15.11^b	C₂₀H₂₃O₃N	Alcohol to ketone	0.2	Hetisinone	G2	5.70
			Loss of O		Fuzitine
			Alcohols dehydration		Delbidine
M3	18.15^b	C₂₂H₃₁O₆N	Hydrolysis	0.3	Guan fu base Y	G1	7.73
M4	19.75^b	C₂₄H₃₇O₆N	Hydroxylation + desaturation	0.9	Talatizamine	G1	8.67
			Alcohol to ketone		Neoline
			Demethylation		Coldephnine
			Deethylation		14-acetyl-8-O-methyltalatizamine
M5	28.94^b	C₂₆H₃₃O₈N	Hydroxylation	0.5	Guan fu base G	G1	25.48
M6	29.29^b	C₂₆H₃₃O₉N	2 × hydroxylation	−0.1	Guan fu base G	G1	5.12
M7	29.57^b	C₂₅H₃₇O₆N	Alcohol to ketone	0.8	Coldephnine	G2	13.46
M8	33.30^b	C₂₅H₃₉O₅N	Loss of O	−0.8	Coldephnine	G1	5.09
			Hydroxymethylene loss		14-acetyl-8-O-methyltalatizamine
M9	34.99	C₁₅H₁₀O₅	Hydroxylation + desaturation	0.4	Liquiritigenin	G2	30.23
M10	39.64^b	C₂₂H₂₀O₁₁	Demethylation to carboxylic acid	0.5	Ononin	G1	9.48
M11	40.63^b	C₂₈H₃₇O₈N	Hydroxylation	0.3	Ouvrardiantine A	G1	16.77
M12	41.18	C₂₆H₃₀O₁₂	Loss of O	4.9	Liquiritin apioside isomer	G1	34.68
			Loss of O		Liquiritin apioside
			Loss of O		Isoliquiritin apioside
			Loss of O		Isoliquiritin apioside isomer
M13	42.06^b	C₂₆H₃₃O₆N	Alcohol to ketone	−0.1	Guan fu base F	G1	8.78
			Loss of O		Guan fu base G
M14	42.20^b	C₁₅H₁₂O₅	Hydroxylation	0.8	Liquiritigenin	G1	4.98
M15	42.20^b	C₂₁H₂₀O₁₁	Hydroxylation + glucuronide conjugation	0.2	Liquiritigenin	G1	43.90
			Demethylation + 2 × hydroxylation		Ononin
M16	42.55^b	C₂₂H₂₂O₁₁	2 × hydroxylation	0.4	Ononin	G1	83.02
M17	42.56^b	C₁₆H₁₄O₅	Hydroxylation +methylation	0.7	Liquiritigenin	G1	27.74
M18	43.27^b	C₂₇H₃₅O₇N	Demethylation	0.8	Ouvrardiantine A	G1	11.40
			Methylation		Guan fu base G
			Acetylation		Racemulosine A
M19	44.36	C₁₅H₁₂O₇S	Sulfate conjugation	1.0	Liquiritigenin	G2	21.13
M20	47.13^b	C₂₂H₂₀O₁₀	Hydroxylation + desaturation	0.5	Ononin	G1	13.79
M21	49.07^b	C₂₁H₂₀O₁₀	Hydroxylation + desaturation	0.7	Liquiritin isomer	G1	80.87
			Hydroxylation + desaturation		Liquiritin
			Hydroxylation + desaturation		Isoliquiritin
			Glucuronide conjugation		Liquiritigenin
M22	50.71^b	C₁₅H₁₀O₄	Alcohol to ketone	0.4	Liquiritigenin	G1	8.22
M23	50.79	C₁₇H₁₄O₅	Acetylation	0.8	Liquiritigenin	G2	7.72
M24	54.90^b	C₃₄H₄₂O₁₉	Acetylation	4.3	Glucoisoliquiritin apioside	G2	33.37
M25	55.67^b	C₂₈H₃₇O₁₂N	Hydroxylation + glucuronide conjugation	4.7	Guan fu base Y	G1	7.54
M26	55.95	C₂₂H₂₂O₁₀	hydroxylation	−0.8	Ononin	G1	22.37
M27	56.00^b	C₁₆H₁₄O₄	Methylation	0.6	Liquiritigenin	G1	10.21
M28	56.42	C₃₂H₅₁O₁₁N	Glucuronide conjugation	−0.9	Glycohyodeoxycholic acid	G2	15.58
			Glucuronide conjugation		Glycochenodeoxycholic acid
M29	65.44^b	C₂₆H₄₁O₄N	Alcohols dehydration	0.6	Glycohyodeoxycholic acid	G2	11.65
			Alcohols dehydration		Glycochenodeoxycholic acid
M30	69.09^b	C₂₆H₄₁O₅N	Alcohol to ketone	0.8	Glycohyodeoxycholic acid	G1	8.82
			Alcohol to ketone		Glycochenodeoxycholic acid
			Alcohols dehydration		Glycohyocholic acid
M31	70.91	C₅₀H₇₇O₂₂N	Glycine conjugation	2.9	Yunganoside G1	G2	8.21
			Taurine conjugation		Yunganoside J1 or L1
M32	72.90	C₂₃H₃₂O₁₀	Hydroxylation + glucuronide conjugation	−2.2	6-Shogaol	G2	7.92
M33	74.64	C₃₁H₄₇O₁₃N	Hydroxylation + glucuronide conjugation	0.4	Coldephnine	G2	11.76
M34	75.56	C₂₆H₄₃O₅NS	Alcohols dehydration	−0.9	Taurohyodeoxycholic acid	G1	17.01
			Alcohols dehydration		Taurochenodeoxycholic acid
M35	76.37	C₂₈H₄₅O₆N	Acetylation	−0.6	Glycohyodeoxycholic acid	G2	12.57
			Acetylation		Glycochenodeoxycholic acid
M36	80.29	C₃₀H₄₈O₅	Hydrolysis	−3.3	Glycyrrhizic acid aglycone isomer	G2	5.04
			Hydrolysis		Glycyrrhizic acid aglycone
M37	80.43	C₃₁H₄₆O₅	Hydroxylation + methylation	−0.8	Uralenolide	G2	6.87
M38	81.14	C₃₁H₄₈O₅	Hydroxylation + methylation	0.7	Glycyrrhizic acid aglycone isomer	G2	6.68
			Hydroxylation + methylation		Glycyrrhizic acid aglycone
M39	83.58	C₃₁H₄₈O₄	Methylation	−2.2	Glycyrrhizic acid aglycone isomer	G2	12.38
			Methylation		Glycyrrhizic acid aglycone

^aThe retention time of FSIN were used as a standard one; the retention time of those peaks that were not appeared in FSIN were from the ZSIN.
^bThe retention time in positive base peak of high resolution mass spectrum.

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Table 3 Metabolic profiling of Si-Ni decoction analogous formulae in rat plasma.

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