LC-MS and LC-MS/MS characterization of thiolyl-chlorogenic acid conjugates with cysteine and glutathione

Time series MS and MS/MS data for identification of reaction products between chlorogenic acid (CGA), lysine (Lys), cysteine (Cys), and glutathione (GSH). Data was generated by incubating 16.7 mM CGA, 33.3 mM Lys, and either no thiol, 16.7 mM Cys, or 16.7 mM GSH for 48 hr at 25C at pH 8 and 9.

timeSeries_CGA_Lys_Cys_GSH.csv contains all data generated during time series measurements, which were subsequently analyzed using PCA.
Files within the MSMS_csv folder follow the following naming scheme sample_mz###_ce##, with samples defined as follows:
CGA: 16.7 mM CGA
Lys: 16.7 mM CGA, 33.3 mM Lys
Cys: 16.7 mM CGA, 33.3 mM Lys, 16.7 mM Cys
GSH: 16.7 mM CGA, 33.3 mM Lys, 16.7 mM GSH

Followed by the m/z of the molecular ion and the collision energy (in V). All MS/MS data was generated from solutions incubated at pH 9 for 48 hr.