Rapid identification of chemical constituents in traditional Chinese medicine fufang preparation xianling gubao capsule by LC-linear ion trap/Orbitrap mass spectrometry.

The traditional Chinese medicine fufang preparation "Xian-Ling-Gu-Bao" capsule (XLGB), which is composed of six herbal medicines, is popularly used for the treatment of osteoporosis. A reliable and effective method using LC-linear ion trap (LTQ)/Orbitrap mass spectrometry for rapid screening and identification of chemical constituents in "Xian-Ling-Gu-Bao" capsule is described in this paper. Based on the UV spectrum, mass spectrum, and the chemical components isolated from the original plants of XLGB, 118 compounds were identified or tentatively characterized, including 58 flavonoid glycosides, six prenylated flavonones, five prenylated isoflavones, six prenylated chalcones, four xanthone C-glycosides, 13 saponins, eight phenolic acids, five coumarins, three lignans, three iridoids, five phenethyl alcohol glycosides, one tanshinone and one alkaloid. This work might be helpful for the quality control and further pharmacokinetic studies of XLGB, and provided a good example for the rapid identification of chemical constituents in traditional Chinese medicine fufang preparation. Moreover, the identification strategy for the linkages of sugar residues in flavonol O-glycosides was summarized in the study. The diagnostic fragment ions at m/z 185 [C12H9O2] and 157 [C11H9O], which distinguish C-6 and C-8 prenylated flavonoids, were reported for the first time.