Establishing a rapid classification and identification method for the major triterpenoids of Alisma orientale

Abstract

Introduction Alismatis Rhizoma (AR) has been widely used to treat various diseases. Its complex chemical composition has caused certain difficulties in the analysis of this traditional Chinese medicine. Therefore, it is necessary to establish a method for the rapid classification and identification of the chemical constituents of AR. Objective This article describes a method for the rapid classification and identification of major triterpenoids in AR. Methodology The samples were analysed by ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS). The assay was performed on a Waters ACQUITY UPLC BEH C18 column (100 mm × 2.1 mm, 1.7 μm) with 0.1% formic acid in water (A), and acetonitrile (B) as mobile phase by gradient elution at a flow rate of 0.3 mL/min. In the positive ion mode, the fragment information was obtained and compared with the characteristic fragments and neutral losses described in the literature. Then, the rapid classification and identification of the chemical components from AR were achieved. Results Finally, 25 triterpene compounds of AR were identified. Conclusions The method established in this study achieved the rapid classification and identification of chemical components in AR, which promotes the development of research methods to study the constituents of traditional Chinese medicine.

Integrated Strategy From In Vitro, In Situ, In Vivo to In Silico for Predicting Active Constituents and Exploring Molecular Mechanisms of Tongfengding Capsule for Treating Gout by Inhibiting Inflammatory Responses

“…The MS 2 mass spectra and the fragmentation pathways of oxypaeoniflorin are shown in Supplementary Figure S11. Consequently, via comparison of their chromatographic behavior, exact molecular masses, and MS/MS fragmentation patterns, as shown above, with those of the literature data (Li et al, 2009), the other five monoterpene glycosides (peaks 9, 83, 99, 116, and 118) (Yang et al, 2020). Its MS 2 mass spectra and the fragmentation pathways are shown in Supplementary Figure S12.…”

“…Consequently, compound 122, taken as an example, afforded a quasi-molecular ion at m / z 505.3524 (C 30 H 49 O 6 ) in the positive model, and its MS 2 spectra showed representative ions at m / z 487.3419 (M+H–H 2 O) + , m / z 469.3312 (M+H–2H 2 O) + , m / z 451.3202 (M+H–3H 2 O) + , m / z 415.2842 (M+H–C 4 H 10 O 2 ) + , m / z 397.2735 (M+H–C 4 H 10 O 2 –H 2 O) + , and m / z 353.2471 (M+H–C 4 H 10 O 2 –H 2 O–C 2 H 4 O) + . Thus, compound 122 was tentatively identified as 16-oxoalisol A ( Yang et al, 2020 ). Its MS 2 mass spectra and the fragmentation pathways are shown in Supplementary Figure S12 .…”

Rapid Identification of Characteristic Chemical Constituents of Panax ginseng, Panax quinquefolius, and Panax japonicus Using UPLC-Q-TOF/MS

“…In addition, molecular ions can lose neutral radicals or molecules in MS, as shown by the difference between the mass/load ratio and the molecular ion peak and the product ion peaks, respectively. ese lost free-radicals or molecules are known as NLs, which aid the screening and identification of substances [17][18][19][20][21][22]. erefore, we present the MS fragmentation of PG, PQ, and PJ and summarize their CFs and common NLs, which are based on the different core structures (DAM-, OLE-, and OCO-types).…”

Rapid classification and identification of chemical constituents in Epimedium koreanum Nakai by UPLC‐Q‐TOF‐MS combined with data post‐processing techniques

“…The mobile phase consists of 0.1% formic acid in water and acetonitrile, which has low pressure, high baseline stability and ionisation efficiency. 24 In this study, firstly, peak matching was performed by MassLynx software to obtain the retention time, accurate mass, and fragmentation information of each chemical component.…”

“…Therefore, data post-processing technology is widely used in the identification of modern Chinese medicine components, which mainly includes characteristic fragmentations (CFs) and neutral losses (NLs). 24,25 CFs refer to the same fragmentation pathways of compounds with similar parent nucleus structures under the collision of MS energy, producing the same molecular fragments to achieve the classification and identification of TCM compounds. 26 NLs mean that compounds with similar structures will lose the same neutral fragments under the same MS conditions, and can classify and confirm a class of compounds with characteristic substitution groups.…”