Flow injection combined with high-resolution accurate mass spectrometry (HRMS) was conducted using a Shimadzu Nexera UHPLC system connected to an AB SCIEX TripleTOF® 5600 (Concord, Ontario, Canada) mass spectrometer equipped with a Turbo V ionization source operated in positive and negative electrospray ion mode. For negative ion mode acquisition, the following parameter settings were used to operate the mass spectrometer: spray voltage −4200 V; source temperature 550 °C, and a period cycle time of 150 ms was used. For positive ion mode acquisitions, the instrument settings were the same as those used in the negative ion mode except that the spray voltage was set to 4500 V. The mass spectrometer was equipped with a calibrant delivery system.
For the flow-injection analysis, the flow rate was set at 0.2 mL/min utilizing aqueous methanol (20% v/v). A 3 µL injection volume was used. The total run time per sample was 3 min. The acquired data were aligned, deconvoluted, and normalized using Progenesis QITM V2.4 (Nonlinear Dynamics, Waters Corporation, Milford, MA, USA). This deconvolution step assembles isotopologues and adducts from the same molecular species into one molecular feature [17 (link)]. For creating a GNPS network for CAW and derived fractions, MS/MS data were acquired in data-dependent acquisition mode as previously described [30 (link)].
For the flow-injection analysis, the flow rate was set at 0.2 mL/min utilizing aqueous methanol (20% v/v). A 3 µL injection volume was used. The total run time per sample was 3 min. The acquired data were aligned, deconvoluted, and normalized using Progenesis QITM V2.4 (Nonlinear Dynamics, Waters Corporation, Milford, MA, USA). This deconvolution step assembles isotopologues and adducts from the same molecular species into one molecular feature [17 (link)]. For creating a GNPS network for CAW and derived fractions, MS/MS data were acquired in data-dependent acquisition mode as previously described [30 (link)].
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