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_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 2.47 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 2.74 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 3.16 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 3.48 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 3.74 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 4.02 | 3 |
+2O_C10_DADMAC | DADMAC | [M]+ | 358.3685 | 205.77 | agilent | 5.6 | 3 |
C14_Ethyl_BAC | BAC | [M]+ | 360.3625 | 214.05 | agilent | 9.78 | 3 |
+2O,-2H_C14_BAC | BAC | [M]+ | 362.3054 | 196.01 | agilent | 1.56 | 3 |
+2O,-2H_C14_BAC | BAC | [M]+ | 362.3054 | 196.01 | agilent | 1.85 | 3 |