Comprehensive multicomponent characterization and quality assessment of Shuang‐Huang‐Lian powder injection using ultra‐high‐performance liquid chromatography‐quadrupole time‐of‐flight‐mass spectrometry and ultra‐high‐performance liquid chromatography‐quadrupole‐Orbitrap‐mass spectrometry

Abstract

Rationale: Shuang-Huang-Lian powder injection (SHLPI) is a well-known modern traditional Chinese medicine formula preparation (TCMFP) widely used to treat acute upper respiratory infections. However, SHLPI is extracted from pure Chinese medicine and administered through an injection, and many adverse reactions have been reported clinically. Therefore, it is necessary to characterize in depth the chemical composition of SHLPI and quantitatively analyze its potential allergenic components.Methods: In this study, the samples were analyzed using ion mobility ultra-highperformance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-QTOF-MS) combined with a self-built database. Furthermore, the parallel reaction monitoring (PRM) model of ultra-high-performance liquid chromatographyquadrupole-Orbitrap-mass spectrometry (UHPLC-Q-Orbitrap-MS) was used to successfully quantify 10 representative bioactive components.Results: Using this strategy 90 compounds were identified, the fragmentation pathways of five representative compounds in the five main components of SHLPI were summarized, and 10 components (neochlorogenic acid, chlorogenic acid, sweroside, forsythiaside A, luteoloside, isochlorogenic acid B, isochlorogenic acid C, baicalin, phillyrin, and baicalein) were determine as the quality markers of SHLPI based on UPLC-Q-Orbitrap-MS.Conclusions: This work comprehensively characterized the material basis of SHLPI, summarized the cracking laws of representative substances, and quantitatively analyzed 10 potential allergenic components. Therefore, this study could provide a Jiaxin Yin and Chao Li contributed equally to this work.

Pulicaria incisa (Lam.) DC. as a Potential Source of Antioxidant, Antibacterial, and Anti-Enzymatic Bioactive Molecules: Phytochemical Constituents, In Vitro and In Silico Pharmacological Analysis

“…The compound was also found in other Pulicaria species [16]. revealed a fragment at m/z 163.0391, related do the loss of quinic acid and also recently reported [14,15] The compound was also found in other Pulicaria species [16]. The base peak at m/z 199.1328, observed in both chromatograms (Rt 7.52 mn), was attributed to the presence of (-)-hydroxy-dihydrobovolide.…”

“…Compound 3 gave an [M + H] + ion at m/z 355.1019, which was attributed to an isomeric chlorogenic acid [9]. The analysis, based on the MS2 data, revealed a fragment at m/z 163.0391, related to the loss of quinic acid and also recently reported in the literature [14,15]. The compound was also found in other Pulicaria species [16].…”

Mass Spectrometric Identification of Metabolites after Magnetic-Pulse Treatment of Infected Pyrus communis L. Microplants

“…However, isomers of 3-O-, 4-O-, 5-O-caffeoylquinic acid show virtually identical m/z values of ions at m/z 353 (or 354 of [M] − anion), 191, 179, 173 and 135, respectively [24,25,28,31,33,38,39]. Fragmentation reactions of [M+H] + cations yield ions at m/z 337.1070, 181.0567, 163.0452, 135.0497, and 145.0337, respectively [49].…”

“…Figure 4 depicts fragmentation reactions of chlorogenic acid. One might argue that its MS fragmentation processes have been extensively examined [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52]. Thus, we only sketch out MS analysis of CA showing the intensity ratios of the peaks at m/z 191 and 179, thus quantitatively distinguishing not only among its positional 1-O-, 3-O-, 4-O-, and 5-Oisomers, but also between transand cis-isomers of the product 3-(3,4-dihydroxy-phenyl)acrylic acid anions [35].…”

“…x FOR PEER REVIEW 9 of 29 [24,25,28,31,33,38,39]. Fragmentation reactions of [M+H] + cations yield ions at m/z 337.1070, 181.0567, 163.0452, 135.0497, and 145.0337, respectively [49]. The abundance of the MS peak at m/z 163 depends on the experimental conditions.…”