Identification of metabolites of Buyang Huanwu decoction in rat urine using liquid chromatography–quadrupole time-of-flight mass spectrometry

Abstract

In the present study, rapid resolution liquid chromatography was coupled with quadrupole time-of-flight tandem mass spectrometry (RRLC-Q-TOF-MS) to identify the absorbed components and metabolites in rat urine after oral administration of Buyang Huanwu decoction (BYHWD). After oral administration of BYHWD, urine samples were collected and pretreated by solid phase extraction. The mass measurements were accurate within 5 ppm of error for all the protonated molecules, and subsequent fragment ions offered higher quality structural information for interpretation of the fragmentation pathways of various compounds. A total of 50 compounds were detected in rat urine samples within 20 min, including 12 parent compounds and 38 metabolites. Except for three prototype components (Hydroxysafflor yellow A, Paeoniflorin, and Amygdalin), the metabolites identified mainly came from Radix Astragali, Radix Angelicae Sinensis, and Rhizoma Chuanxiong. The results indicated that glucuronidation and sulfation were the major metabolic pathways of isoflavonoids, while glutathione conjugation, glucuronidation and sulfation were the main metabolic pathways of phthalides. No saponin-related metabolites were detected. The present study provided important structural information on the metabolism of BYHWD. Furthermore, the results of this work have demonstrated the feasibility of the RRLC/ESI-QTOF-MS approach for rapid and reliable characterization of metabolites from herbal medicines.

Metabolites identification of Huo Luo Xiao Ling Dan in rat urine by UPLC coupled with electrospray ionization time‐of‐flight mass spectrometry

“…Moreover, they exhibited the characteristic product ions of senkyunolide at m / z 161, 179, 189 and 207 in positive mode, indicating that they are senkyunolide‐related metabolite. According to previous studies (Wen et al ., ; Li et al ., ), M1 and M2 were identified as the acetylcysteine conjugates of senkyunolide.…”

“…In addition to dehydroxylated and glucuronide conjugates, other metabolites were identified as glutathione-derived compounds, because their fragmentation patterns show a neutral loss of C 5 H 7 NO 2 S (145 Da) originating from the acetylcysteine residue. (Wen et al, 2012;Li et al, 2009), M1 and M2 were identified as the acetylcysteine conjugates of senkyunolide.…”

Identification of allocryptopine and protopine metabolites in rat liver S9 by high‐performance liquid chromatography/quadrupole‐time‐of‐flight mass spectrometry

“…Currently, there are also some reports on identification of drug metabolites using hybrid mass analyzers, such as quadrupole/time-of-fight (QqTOF), linear ion trap/Orbitrap (LTQ-Orbitrap) ion-trap/time-of-flight (IT/TOF) and linear IT/FTICR (LTQ-FT-ICR), which provide accurate mass measurements in structural assignments that help with data interpretation. [17][18][19][20][21][22][23][24][25][26][27] On the basis of accurate tandem mass spectrometry (MS/MS) spectra and the known structures of AL and PR, we proposed the chemical structures for the metabolites detected.…”

Targeting Neurogenesis: A Promising Therapeutic Strategy for Post-Stroke Treatment with Chinese Herbal Medicine

“…Although the quality of clinical trials needs to be improved, the effects of this formula on improving neurological functions have been well accepted. The active constitutions and the metabolites of BYHWD have been reported as well [69,70]. In the following sections, we will focus on the current progress in the studies of Chinese herbal medicine for promoting neurogenesis and improving neurological functions by using different in vivo and in vitro experimental systems, providing opportunities for post-stroke treatment.…”

“…Except for 3 prototype components (hydroxysafflor yellow A, paeoniflorin and amygdalin), the identified metabolites mainly came from radix astragali , radix angelicae sinensis , and rhizoma chuanxiong . The results indicated that glucuronidation and sulfation were the major metabolic pathways of isoflavonoids, while glutathione conjugation, glucuronidation and sulfation were the main metabolic pathways of phthalides [69]. …”