A Preferable Approach for the Quality Control of Xiaoer Chiqiao Qingre Granules Based on the Combination of Chromatographic Fingerprints and Chemometrics

Table 2

Identification of 18 common markers from the HPLC fingerprint of XCQG by HPLC-Q/TOF-MS.

No.	tR (min)	Molecular weight (Da)	MS/MS (m/z)	Formula	Identification	Error (ppm)
1	20.310	354	353.0900[M-H]^−, 191.0549[M-H-CA]^−	C16H18O9	Chlorogenic acid	−5.17
2	21.723	550	595.1924[M-H]^−, 549.1860[M-H]^−, 225.0785[M-H-2Glc]^−	C23H34O15	Genipin 1-gentiobioside	6.19
3	23.637		Unknown
4	25.371	388	433.1416[M + HCOO]^−, 225.0766[387-Glc]^−, 207.0662[225-H2O]^−, 123.0447[225-C4H6O3]^−	C17H24O10	Geniposide	2.83
5	26.128		Unknown
6	29.019	480	525.1655[M + HCOO]^−, 327.1100	C23H28O11	Paeoniflorin	8.45
7	29.638	624	Unknown
9	32.988	624	Unknown
10	36.429	548	547.1490[M-H]^−, 487.1276[M-H-60]^−, 457.1168[M-H-90]^−, 427.1068[M-H-120]^−	C26H28O13	Chrysin 6-C-glucoside 8-C-arabinoside [26]	5.3
11	36.934	624	623.1994[M-H]^−, 461.1685[M-CA]^−	C29H36O15	Forsythoside I [27]	8.05
12	37.990	624	623.2052[M-H]^−, 461.1702[M-CA]^−	C29H36O15	Forsythoside A	8.53
13	59.379	446	445.0806[M-H]^−, 269.0457[M-H-GlcA]^−	C21H18O11	Baicalin	−6.73
14	72.113	460	459.0806[M-H]^−, 283.0615[M-H-GlcA]^−, 268.0380[283-15]^−	C22H20O11	Oroxylin A-7-O-glucuronoside [28]	−4.41
15	74.464	460	459.0979[M-H]^−, 283.0624[M-H-GlcA]^−, 268.0381[283-15]^−	C22H20O11	Wogonoside	8.21
16	90.078	284	283.0621[M-H]^−, 268.0381[M-H-CH3]^−	C16H12O5	Wogonin	−1.68
17	95.124		Unknown
18	95.952	822	821.3988[M-H]^−	C42H62O16	Glycyrrhizic acid