Chemical profiling of San-Huang decoction by UPLC–ESI-Q-TOF-MS

• An UPLC–ESI-Q-TOF-MS method with high resolution and throughput was developed.
• 56 compounds in SHD were rapid identified by comparing with retention times, accurate mass within 5 ppm error and MS fragmentation ions.
• Tandem mass spectra and possible fragment pathways of several representative compounds were shown in positive or negative ion mode.

San-Huang decoction (SHD), a traditional Chinese medical (TCM) formula, is made from five chinese herbs and has been widely used for centuries to treat metabolic syndrome, such as abdominal obesity and nonalcoholic fatty liver disease. In this work, an ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC–ESI-Q-TOF-MS) method in both positive and negative ion mode was first employed to rapidly survey the major constituents in SHD. The analysis was performed on a Waters Acquity UPLC BEH C18 column at 45 °C within 17 min. 56 compounds in SHD including alkaloids, flavonoids, protostane triterpenoids, coumarins, triterpenoid saponins, organic acids, lignans, lactones and chromones were identified and tentatively characterized by comparison with retention times, accurate mass within 5 ppm error and MS fragmentation ions. Among them, twenty-two compounds were clearly identified mainly by the reference standards. Moreover, this method was respectively applied to determine five batches of SHD and the decoctions of relative individual herbs. These results provide a helpful basic chemical profile for further research of SHD in vivo and exploitation of new drug to treat metabolic syndrome.

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