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 |
---|---|---|---|---|---|---|---|
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 2.11 | 4 |
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 2.28 | 4 |
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 2.52 | 4 |
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 3.29 | 4 |
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 3.47 | 4 |
+2O,-2H_BZT | BZT | [M]+ | 442.2958 | 207.51 | drugs | 4.17 | 4 |
+2O_BZT | BZT | [M]+ | 444.3114 | 208.95 | drugs | 1.35 | 4 |
+2O_BZT | BZT | [M]+ | 444.3114 | 208.95 | drugs | 1.88 | 4 |
+2O_BZT | BZT | [M]+ | 444.3114 | 208.95 | drugs | 2.12 | 4 |
+2O_BZT | BZT | [M]+ | 444.3114 | 208.95 | drugs | 3.29 | 4 |