Characterization of the multiple chemical components of Glechomae Herba using ultra high performance liquid chromatography coupled to quadrupole‐time‐of‐flight tandem mass spectrometry with diagnostic ion filtering strategy

Abstract

Glechomae Herba is a traditional Chinese medicine used for the treatment of urolithiasis, cholelithiasis, and urinary tract infections in China. Identification of chemical constituents is helpful to discover the potential active ingredients. However, this significant work is stymied by complex chemical constituents. Therefore, an ultra high performance liquid chromatography coupled to quadrupole‐time‐of‐flight tandem mass spectrometry analysis with diagnostic product ions and neutral loss filtering strategy was established for chemical profiling of Glechomae Herba. The diagnostic product ions and neutral loss filtering strategy simplified spectral elucidation. A total of 120 compounds, including 10 chlorogenic acids, 10 gallic acids, 21 phenylpropionic acids, and 77 flavonoids, were reasonably identified in Glechomae Herba. Sixty‐five constituents were first discovered in Glechomae Herba. Four types of chlorogenic acids (caffeoylquinic acid, feruloylquinic acid, p‐coumaroylquinic acid, and di‐caffeoylquinic acid), three types of galloylglucoses (di‐O‐galloyl‐glucose, tri‐O‐galloyl‐glucose, and tetra‐O‐galloyl‐glucose), three types of phenylpropionic acid skeletons (p‐coumaric acid, caffeic acid, and rosmarinic acid) and five types of flavonoid aglycone skeletons (apigenin, kaempferol, luteolin, quercetin, and chrysin) were identified in Glechomae Herba. The results indicated that the developed strategy was feasible and rational technique for identifying the complex chemical constituents in Glechomae Herba.

Characterization of polymeric phenolic acids and flavonoids in Clerodendranthi Spicati Herba using ultrahigh‐performance liquid chromatography coupled to quadrupole time‐of‐flight tandem mass spectrometry with target and nontarget data mining strategy

“…Because CSH and Glechomae Herba both belong to the Labiatae family, the phenolic acids and flavonoids in these two herbs are very similar. In the early stage, we optimized the chromatographic separation and mass spectrometric conditions of phenolic acids and flavonoids in Glechomae Herba . Therefore, the optimized method was used to analyze polymeric phenolic acids and flavonoids in CSH.…”

“…Compound 4 had a precursor ion at m / z 167.0423, which was identified by filtration using the DPIs m / z 152.0125 and m / z 108.0217 via the consecutive NL of 15 Da (·CH 3 ) and 44 Da (CO 2 ). Compound 4 was identified as methylprotocatechuic acid . Due to the lack of DPI m / z 132.00452 by the NL of 44 Da (CO 2 ), the substitution site of the CH 3 group was presumed to be in the carboxyl group.…”

“…The DPI m / z 178.0272 through the NL of 44 Da (CO 2 ) yielded one characteristic second‐generation product ion at m / z 134.0373. Compound 95 was identified as rosmarinic acid methyl ester . Compound 100 had a precursor ion at m / z 731.1618, which was identified by filtration using the DPIs m / z 551.1195 and m / z 533.1089 through the NL of 180 Da (C 9 H 8 O 4 ) and 198 Da (C 9 H 10 O 5 ).…”

“…The DPI m / z 179.0350 through the NL of 44 Da (CO 2 ) and 18 Da (H 2 O) yielded two characteristic second‐generation product ions at m / z 161.0244 and m / z 135.0452. Compound 9 was identified as caffeic acid‐Glc . Compound 1 had a precursor ion at m / z 359.0772, which was identified by the DPI m / z 197.0350 (danshensu) from the NL of 162 Da (C 6 H 10 O 5 ).…”

“…Diagnostic product ion intensities, compound polarity and ion mobility mass spectrometry have been generally used for distinguishing between isomers . In one of our previous reports, 21 phenolic acids and 77 flavonoids in Glechomae Herba were reasonably identified by UHPLC/QTOF‐MS/MS with diagnostic product ions and neutral loss filtering strategy.…”