S132 | UJIGCAPCICCS | A GC-APCI-IMS-HRMS CCS Library from Izquierdo-Sandoval et al. (2022)

This library of GC-APCI+ amenable contaminants contains CCS, Linear Retention Index (LRI), MS/MS fragments and chemical class information for 250 substances (pesticides, PAHs, PCBs, PDBEs, OPEs), including 398 CCS values for various adducts and in source fragments, as described in Izquierdo-Sandoval et al. (2022) DOI: 10.1021/acs.analchem.2c01118. Dataset DOI: 10.5281/zenodo.15831151. The primary files are the XLSX and CSV files entitled "UJIGCAPCICCS_CCS_LRI_Fragments_Class". The other CSV files are for annotation purposes. Many thanks to David Izquierdo-Sandoval for providing this dataset! Edits 8 July: adjusted some LRI & MS/MS entries.