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 |
---|---|---|---|---|---|---|---|
+1O_BZT | BZT | [M]+ | 428.3165 | 204.97 | polyala | 4.02 | 4 |
+1O_BZT | BZT | [M]+ | 428.3165 | 204.97 | polyala | 4.65 | 4 |
+1O_BZT | BZT | [M]+ | 428.3165 | 204.97 | polyala | 5.03 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 2.48 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 2.85 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 3.04 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 3.29 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 3.5 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 3.81 | 4 |
+3O,-2H_C12_DADMAC | DADMAC | [M]+ | 428.4104 | 213.06 | polyala | 4.72 | 4 |