Database-aided UHPLC-Q-orbitrap MS/MS strategy putatively identifies 52 compounds from Wushicha Granule to propose anti-counterfeiting quality-markers for pharmacopoeia

Table 4 The main calculation results of 7 compounds at (U)B3LYP-D3(BJ)/ 6–31 + G(d,p) level

	Compound	Dipole moment	HOMO–LUMO	Remark
23	hesperidin	− 5.8110	0.15293	Old Q-markers
–	18α-glycyrrhetinic acid	4.6173	0.18229	For comparison
45	18β-glycyrrhetinic acid	3.1347	0.18158	Revised Q-marker
7	Caffeine	3.7942	0.18801	New Q-marker
28	Saikosaponin A	4.3637	0.22096
40	S-senkyunolide A	5.8740	0.17358
44	Magnolol	1.666	0.19164

The conformational optimization was the basis of other calculations. The conformational optimization results were not shown to reduce the layout. The unit of dipole moment value was Debye; HOMO–LUMO, the energy gap from highest occupied molecular orbital to lowest unoccupied molecular orbital, a.u. unit, 1 a.u. = 2625.5 kJ/mol. Phillyrin has been used to characterize Liangqiao by TLC method in the Pharmacopoeia; however, it was not detected out in the study for its weak ionization potential

ISSN: 1749-8546