Chemomic and chemometric approach based on ultra-fast liquid chromatography with ion trap time-of-flight mass spectrometry to reveal the difference in the chemical composition between Da-Cheng-Qi decoction and its three constitutional herbal medicines

Abstract

Da-Cheng-Qi decoction (DCQT) is a traditional purgative Chinese decoction with a history of 2000 years. To study the effect of interactions between the ingredients on the overall chemical composition of DCQT, a chemomic and chemometric approach based on ultra-fast liquid chromatography with ion trap time-of-flight mass spectrometry was developed and validated. After mixing and decocting all four ingredients to make the DCQT, the concentrations of some chemicals are significantly different from those in single herb decoction and 24 of them were identified and tentatively characterized by comparing their data with those of standard compounds or literature data. No new chemicals were formed during mixing and decoction. Our findings indicated that there are interactions between these natural medicines during the mixing and preparation process. The 24 identified chemicals could be used as chemical markers for optimizing prescription and evaluation of consistent quality, and the strategy in the present study could be applied for other multiherb formulae.

Qualitative analysis of major constituents from Xue Fu Zhu Yu Decoction using ultra high performance liquid chromatography with hybrid ion trap time‐of‐flight mass spectrometry

“…The [M+H] + ion was further split into the product ions at m/z 131.0520 [M+H–H 2 O–NH 3 ] + , m/z 120.0823 [M+H–HCOOH] + , and m/z 149.0595 [M+H–OH] + . l ‐Phenylalanine ( 2 ) was tentatively identified in accordance with literature . Perlolyrine ( 3 ), an active constituent of Ligusticumi chuan‐xiong , has been used in the treatment of coronary disease and cerebrovascular disease .…”

“…Sixteen reference standards of gallic acid (1), chlorogenic acid (4), amygdalin (5), hydroxysafflor yellow A (6), albiflorin (7), ferulic acid (11), liquiritin (15), narirutin (17), naringin (20), hesperidin (21), neohesperidin (22), liquiritigenin (24), isoliquiritigenin (27), glycyrrhizic acid (32), ligustilide (33), and glycyrrhetinic acid (34) were purchased from Chengdu Mann Stewart Biological Technology (Chengdu, China) or Shanghai Source Biological Technology (Shanghai, China). The purity of all standards was above 98%, as revealed by HPLC/UV analysis.…”

“…23,[25][26][27], compounds 10, 13, 16, and 25 were tentatively identified.Liquiritin(15), narirutin(17), naringin(20), hesperidin(21), and neohesperidin(22) contained flavanones aglycone. Liquiritin (15) (C 21 H 22 O 9 ) presented an [M+H] + ion with an accurate mass at m/z 419.1378 and an [M-H] − ion with an accurate mass at m/z 417.1190.…”

“…Proposed MS of the positive ion mode of Quercetin-3-glucobioside (10), Isoquercitrin(13) and Rutin(16). hesperidin(21) and neohesperidin(22), naringenin (18) contained one less -OCH 3 in the B-ring. Naringenin(18) produced [M+H] + at m/z 273.0770, which fragmented into two characteristic ions at m/z 179.0344 [M+H-p-phenol] + and 153.0187 [M+H-p-hydroxy styrene] + experienced cleavage of B ring and C ring.…”

Vortex‐ultrasound‐assisted dispersive liquid–liquid microextraction coupled with gas chromatography–mass spectrometry for the analysis of volatile bioactive components and comparative pharmacokinetic study of the herb–herb interactions in Guanxin Shutong Capsule

“…In addition, very few pharmacokinetic studies concerned the function of herb–herb interactions to DX and BP in traditional Chinese medicine prescriptions (TCMPs). It is well‐known that there are many complicated ingredients in TCMPs, which may have an impact on the curative potency or action mechanisms . Camphor, a main metabolite of BP , was considered to be poisonous when ingested in large quantities and can cause seizures and hepatotoxicity .…”