Metabolic fingerprinting of Angelica sinensisduring growth using UPLC-TOFMS and chemometrics data analysis

Qian, Yiyun; Wang, Yali; Sa, Rina; Yan, Hui; Pan, Xinbo; Yang, Yingwen; Sun, Yujing

doi:10.1186/1752-153X-7-42

BMC Chemistry

Table 1 Precursor and product ions and UV spectrum data of compounds in Anglica sinensis

From: Metabolic fingerprinting of Angelica sinensisduring growth using UPLC-TOFMS and chemometrics data analysis

Compound number	Identification	R_t(min)	Theoretical accurate mass (m/z)	QTOFMS (m/z) (ESI⁺/ESI^-)	Mass accuracy (ppm)	MS/MS fragment ion (m/z)	UV_λmax(nm)
1^a	Ferulic acid	4.341	195.0657	195.0674	8.7	135.0446[M + H-CH₃COOH]⁺	239, 322
			[M + H]⁺	[M + H]⁺
2^b	E-6,7-Dihydroxydi- hydroligustilide	5.29	207.1021	207.1021	0	207.0946[M + H-H₂O]⁺
			[M + H-H₂O]⁺	[M + H-H₂O]⁺
						165.0493[M + H-H₂O-CH₂CH₂CH₃]⁺	278
						161.0900[M + H-2H₂O-CO]⁺
3^b	Senkyunolide H(I)	5.593	207.1021	207.1000	−2.1	207.0952[M + H-H₂O]⁺
			[M + H-H₂O]⁺	[M + H-H₂O]⁺
						189,0849[M + H-2H₂O]⁺	277
						162.1036[M + H-H₂O-COOH]⁺
4^b	Senkyunolide I(H)	5.855	207.1021	207.1030	4.3	207.0952[M + H-H₂O]⁺
			[M + H-H₂O]⁺	[M + H-H₂O]⁺
						189,0849[M + H-2H₂O]⁺	277
						165.0493[M + H-H₂O-CH₂CH₂CH₃]⁺
5^b	Coniferyl ferulate	9.397	357.1338	357.1298	−4.0	207.0977[M + H-C₈H₆O₃]⁺
			[M + H]⁺	[M + H]⁺
						191.1159[M + H-C₈H₆O₄]⁺	269, 317
						162.0766[M + H-C₁₀H₁₁O₄]⁺
6^b	Senkyunolide A	10.091	193.1229	193.1213	−8.3	193.1284[M + H]⁺
			[M + H]⁺	[M + H]⁺
						160.0836[M + H-H₂O-CH₃]⁺	280
						147.1206[M + H-H₂O-CO]⁺
7^a	Butylphthalide	10.49	191.1072	191.1093	11.0	191.1055[M + H]⁺
			[M + H]⁺	[M + H]⁺
						145.1036[M + H-H₂O-CO]⁺	257
						117.0733[M + H-COOH-CH₂CH₃]⁺
8^b	E-Ligustilide	11.539	191.1072	191.1068	−2.1	191.1091[M + H]⁺
			[M + H]⁺	[M + H]⁺
						173.0979[M + H-H₂O]⁺	328
						163.1151[M + H-CO]⁺
9^b	E-Butylidenephalide	11.989	189.0916	189.0907	−4.8	153.0685[M + H-2H₂O]⁺
			[M + H]⁺	[M + H]⁺
						143.0854[M + H-H₂O-CO]⁺	261, 310
						115.0587[M + H-COOH-CH₂CH₃]⁺
10^a	Z-Ligustilide	12.569	191.1072	191.1085	6.8	191.1064[M + H]⁺
			[M + H]⁺	[M + H]⁺
						173.0967[M + H-H₂O]⁺	280, 328
						163.1062[M + H-CO]⁺
11^a	Z-Butylidenephalide	12.887	189.0916 [M + H]⁺	189.0908 [M + H]⁺	−4.2	153.0727[M + H-2H₂O]⁺
						143.0826[M + H-H₂O-CO]⁺	260, 311
						105.0312[M + H-C₅H₈O]⁺
12^a	Levistolide A	16.776	381.2066	381.2075	2.4	363.2019[M + H-H₂O]⁺
			[M + H]⁺	[M + H]⁺
						345.1783[M + H-2H₂O]⁺	288
						335.1978[M + H-COOH]⁺	-
13^a	Linoleic acid	19.501	279.2314	279.2314	−3.6
			[M-H]^-	[M-H]^-		191.1714[M-H-C4H10O2]^-,	-
						149.0979[M-H-C8H20O]^-	-

a. and b. refer to the different approaches of identification and significant variable marker ions were bold.
a. Reference standard. b. Q-TOFMS tentatively identified.

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