Profiling and identification of the metabolites of baicalin and study on their tissue distribution in rats by ultra-high-performance liquid chromatography with linear ion trap-Orbitrap mass spectrometer

Identification of the absorbed components and their metabolites of Tianma‐Gouteng granule in rat plasma and bile using ultra‐high‐performance liquid chromatography combined with quadrupole time‐of‐flight mass spectrometry

“…In the MS E experiment, a diagnostic fragment ion was detected at m/z 269.0450 (C 15 H 10 O 5 ) in the low‐energy channel, which was the same as the protonated molecule ion of P29, and two diagnostic fragment ions were detected at m/z 241.0542(C 14 H 10 O 4 ) and 197.0628 (C 13 H 10 O 2 ) in the high‐energy channel, which was the same as those shown in the MS data of the P29. Comparing the retention time, accurate mass and diagnostic fragment ions with those of previous studies (Du et al, , Zhang, Cai, et al, ), M29 and M32 were tentatively identified as baicalein‐6‐ O ‐sulfate and baicalein‐7‐ O ‐sulfate, respectively. Likewise, M11 ( t R 3.97 min) exhibited the [M − H] − ions at m/z 525.0366, with a molecular formula C 21 H 18 O 14 S and was 256 Da (+ SO 3 + GluA) higher than that of P29.…”

Identification of Metabolites of 6′-Hydroxy-3,4,5,2′,4′-pentamethoxychalcone in Rats by a Combination of Ultra-High-Performance Liquid Chromatography with Linear Ion Trap-Orbitrap Mass Spectrometry Based on Multiple Data Processing Techniques

“…The HREIC process with calculated m/z values is highly effective in the detection of common compounds with predictive molecular weights. Meanwhile, MMDF method was implemented using the Metworks software (Thermo Fisher Scientific, Pleasanton, CA, USA) with MDF function for metabolite detection of low levels of unpredicted metabolites, especially the uncommon compounds not detected by HREIC method [13].…”

“…In order to obtain as many fragment ions as possible, the peaks detected with intensity over 10,000 were selected for identification. The chemical formulas for all parent and fragment ions of the selected peaks were calculated from the accurate mass using a formula predictor by setting the parameters as follows: C (0-30), H (0-50), O (0-20), S (0-4), N (0-4), Cl (0-4) and ring double bond (RDB) equivalent value [0][1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Other elements such as P and Br were not considered as they are rarely present in the complex matrix.…”

“…Recently, with the development of various data acquisition methods, liquid chromatography-mass spectrometry (LC-MS), especially with high-resolution mass spectrometry (HRMS), has exhibited excellent performance for metabolite detection because of its high-speed and high detection sensitivity [9,10]. For example, the linear ion trap-Orbitrap mass spectrometer (LTQ-Orbitrap) used here combines a high trapping capacity and the MS n scanning function of the linear ion trap along with accurate mass measurements below 5 ppm and a resolving power of up to 30,000 [11][12][13]. Therefore, it is possible to obtain complex and information-rich metabolic fingerprints in a few minutes-from which m/z signals of interest could be extracted manually in targeted approaches, or by using statistical tools for global approaches [14,15].…”

Profiling and Identification of the Metabolites of Evodiamine in Rats using Ultra–Performance Liquid Chromatography with Linear Ion Trap Orbitrap Mass Spectrometer

“…Ultra-high performance liquid chromatography coupled with highresolution mass spectrometer (UPLC-HRMS) such as UPLC-LTQ-Orbitrap significantly contributes to the characterization of drug metabolites due to its higher separation and resolution capacities in a shorter time [14,15].…”