GNPS - LC-MS raw spectra for a metabolomics study on colorectal cancer

All the samples were analyzed by the Thermo Vanquish UPLC system coupled with a Q-Exactive Orbitrap mass spectrometer equipped with a heated electro-spray ionization probe (Thermo Fisher, CA, USA) as well as a XBridge BEH Amide XP column (130A, 2.5 um, 2.1 mm X 150 mm, 2.5 um particle size; Waters Corporation, Milford, MA). For the chromatographic analysis, mobile phase A comprised a mixture of 5 mM ammonium acetate in acetonitrile /water (10:90, v/v) with 0.1% acetic acid, while mobile phase B was composed of 5 mM ammonium acetate in acetonitrile /water (90:10, v/v) with 0.1% acetic acid. A linear gradient elution program was implemented, initiating with 70% B and gradually decreasing to 30% B within 5 minutes. Subsequently, the mobile-phase composition was sustained at 30% B for 4 minutes, after which it was reverted to 70% B within 2 minutes and maintained for an additional 2 minutes. The entire run duration lasted 13 minutes. The flow rate was set to 0.3 mL/min, and the column temperature was maintained at 40 C.