Natural products hr msms spectral library

The samples were analyzed by a LC-20AD^XR UFLC-4600 Q/TOF system (Shimadzu, Japan & AB SCIEX, USA), equipped with a Shim-pack XR-ODS column (100 mm×2.0 mm, 2.2 μm; Shimadzu, Japan). Detection parameters were set according to our previous report with minor modifications [32 (link)]. The injection volume was 1 µL, and that flow rate was 0.25 mL/min. The mobile phase included water (A) and methanol (B) containing formic acid (0.1%). Gradient elution program was set as follow: 10% B at 0-0.5 min, 10–30% B at 0.5-2 min, 30–48% B at 2–15 min, 48–100% B at 15–20 min, 100% B at 20–23 min. Mass scan range were 100–1000 m/z. Data were collected by Analyst (ver. 1.7, AB SCIEX, USA), and processed with PeakView (ver. 2.2, AB SCIEX, Canada) and MasterView (ver. 1.1, AB SCIEX, Canada). Compounds were identified by Natural Products HR-MSMS Spectral Library (ver. 1.0.1, AB SCIEX, USA). Mass tolerance of the accurate molecular weight was set as ± 5 ppm. Furthermore, MS/MS fragment patterns were analyzed to verify the results.

To reveal the metabolic profiling of BHGZD in rat serum, a connected system of UFLC XR-hybrid triple quadruple time-of-flight mass spectrometer equipped with electrospray ionization source (ESI) was employed. Briefly, 100 μL serum was mixed with pre-cooled acetonitrile (containing 50 ng/mL IS) and vortexed vigorously for 2 min for protein precipitation. After centrifugation at 15,000g for 20 min, the supernatants were transferred and subjected to UFLC-Q-TOF-MS/MS for analysis.
Chromatographic separation was carried on a Kinetex C18 column (150 × 3.0 mm, 2.6 μm, Phenomenex, USA) using a Shimadzu UFLC XR system (Shimadzu, Japan), and mass detection on a 5600 plus quadrupole time-of-flight mass system (Triple TOF™ 5600 plus; AB Sciex, USA). The mobile phase was consisted of 0.1% aqueous formic acid (v/v; A) and methanol (B). The flow rate was 0.3 mL/min with the optimized gradient elution condition: 5%–95% B (0 − 40 min), maintained at 95% B for 5 min, 95%-5% B (45 − 50 min), followed by 2 min system equilibration. The flow rate was kept in 0.3 ml/min. The feature parameters of the mass spectrometer were described in our previously study [8 (link)]. Data analysis was processed using PeakView, Natural Products HR-MS/MS Spectral Library and MetabolitePilot software (all from AB Sciex, Forster City, USA).