Mass hunter software version b 06

Full acquisition MS, auto MS/MS, and targeted MS/MS were performed with a 6540 QTOF Mass Spectrometer in both positive and negative ionization modes. Full acquisition MS spectra were collected over a mass range of m/z 100–1700, and the acquisition rate was 1 Hz at 1000 ms/scan. In the auto MS/MS and targeted MS/MS modes, the precursor MS spectrum was from m/z 100 to 1500, and the acquisition rate was 2 Hz with 500 ms/scan; the MS/MS spectrum was from m/z 50 to 1000, and the acquisition rate was 3 Hz with 333 ms/scan. The conditions of the ESI source were as follows: a drying gas (N2) flow rate of 11 (L/min); a drying gas temperature of 300 °C; a sheath gas temperature of 350 °C; a nebulizer at 40 psi; a capillary voltage of 3.5 kV (negative mode) or 4 kV (positive mode); a fragmentor at 175 V; a skimmer voltage of 60 V; and an octopole RF of 250 V. Every day, prior to the analyses of the samples, the mass axis was calibrated. All of the operations, acquisitions, and analyses of data were controlled by Mass Hunter software version B.06.00 (Agilent Technologies, Santa Clara, CA, USA).