This is a collection of measured CCS, RT, and theoretical m/z for 19 commonly used quaternary ammonium compounds (QACs) and their phase I hepatic metabolites. Chromatographic separation was performed with a Waters Acquity UPLC, which was equipped with a quaternary solvent pump coupled to a reversed-phase Phenomenex Kinetex C8 column (100 x 2.1 mm, 1.7 uM particle size).
Chromatographic gradients consisted of varying compositions of solvent A (0.1% formic acid, 2 mM ammonium formate in water) and solvent B (acetonitrile) at a flow rate of 0.4 mL/min as follows:
Here is a list of all classes and adducts in the collection:
Name | Subclass | Adduct | m/z | CCS | CCS Calibrant | RT | Gradient |
---|---|---|---|---|---|---|---|
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 1.64 | 3 |
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 2.16 | 3 |
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 2.4 | 3 |
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 2.61 | 3 |
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 2.95 | 3 |
+3O,-2H_C14_Ethyl_BAC | EtBAC | [M]+ | 406.3316 | 204.8 | polyala | 3.17 | 3 |
+3O,-2H_C16_BAC | BAC | [M]+ | 406.3316 | 201.8 | polyala | 1.56 | 3 |
+3O,-2H_C16_BAC | BAC | [M]+ | 406.3316 | 201.8 | polyala | 2.31 | 3 |
+3O,-2H_C16_BAC | BAC | [M]+ | 406.3316 | 201.8 | polyala | 2.59 | 3 |
+3O,-2H_C16_BAC | BAC | [M]+ | 406.3316 | 201.8 | polyala | 2.9 | 3 |