Acquity 1 class plus ultra high performance liquid chromatography

The LC/MS system used for metabolomics analysis consists of the Waters Acquity I-Class PLUS ultra-high performance liquid chromatography coupled with the Waters Xevo G2-XS QTof high-resolution mass spectrometer. The column used was purchased from Waters and is the Acquity UPLC HSS T3 column (1.8 μm, 2.1 × 100 mm). The Waters Xevo G2-XS QTof high-resolution mass spectrometer can collect primary and secondary mass spectrometry data in MSe mode under the control of the acquisition software (MassLynx V4.2, Waters, Shanghai, China). During each data acquisition cycle, simultaneous dual-channel data acquisition can be performed at low and high collision energy. The raw data collected using MassLynx V4.2 (MassLynx V4.2, Waters, Shanghai, China) was subjected to data processing operations such as peak extraction and peak alignment using Progenesis QI (Progenesis QI, Waters, Shanghai, China) software. Identification was performed using the online METLIN database and a custom-built library in Progenesis QI (Progenesis QI, Waters, Shanghai, China) software. The identification process involved theoretical fragment identification and a mass deviation within 100 ppm.