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
+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
1 2 ... 36 37 38 39 40 41 42 ... 116 117