Name:
Subclass:
CCS Calibrant Search:
Gradient:
m/z:
±:
CCS: Å2
±: %
RT: min
±:

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:

  1. 0 min, 5% B; 17 min, 85% B, 20 min, 5% B
  2. 0 min, 15% B; 15 min, 90% B; 16 min, 90% B; 9 min, 15% B; 20 min, 15% B
  3. 0 min, 30% B; 15 min, 90% B; 18 min, 90% B; 18.5 min, 30% B; 20 min, 30% B
  4. 0 min, 30% B; 15 min, 80% B; 27 min, 100% B; 28.5 min, 30% B; 30 min, 30% B

Here is a list of all classes and adducts in the collection:

  • ATMAC - Alkyltrimethyl Ammonium Compounds
  • BAC - Benzalkonium Compounds
  • EtBAC - Ethylbenzylalkonium Compounds
  • DADMAC - Dialkyldimethyl Ammonium Compounds
  • CPT - Cetylpyridinium
  • BZT - Benzethonium
Name Subclass Adduct m/z CCS CCS Calibrant RT Gradient
+2O,-2H_C12_Ethyl_BAC EtBAC [M]+ 362.3054 195.24 polyala 2.5 3
+2O,-2H_C12_Ethyl_BAC EtBAC [M]+ 362.3054 195.24 polyala 2.71 3
+2O,-2H_C12_Ethyl_BAC EtBAC [M]+ 362.3054 195.24 polyala 3.65 3
+2O,-2H_C12_Ethyl_BAC EtBAC [M]+ 362.3054 195.24 polyala 3.93 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 1.45 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 1.68 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 1.95 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 2.3 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 3.96 3
+2O_C14_BAC BAC [M]+ 364.3211 195.44 polyala 5.15 3
1 2 ... 22 23 24 25 26 27 28 ... 116 117