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_ATMAC ATMAC [M]+ 258.2433 168.27 drugs 5.55 1
+2O_C12_ATMAC ATMAC [M]+ 260.2589 169.56 drugs 3.83 1
+2O_C12_ATMAC ATMAC [M]+ 260.2589 169.56 drugs 5.55 1
+2O_C12_ATMAC ATMAC [M]+ 260.2589 169.56 drugs 6.08 1
+2O_C12_ATMAC ATMAC [M]+ 260.2589 169.56 drugs 9.07 1
+1O,-2H_C8_BAC BAC [M]+ 262.2166 166.7 drugs 4.0 1
+1O,-2H_C8_BAC BAC [M]+ 262.2166 166.7 drugs 4.27 1
+1O,-2H_C8_BAC BAC [M]+ 262.2166 166.7 drugs 4.53 1
+1O,-2H_C8_BAC BAC [M]+ 262.2166 166.7 drugs 4.86 1
+1O,-2H_C8_BAC BAC [M]+ 262.2166 166.7 drugs 5.53 1
1 2 ... 43 44 45 46 47 48 49 ... 116 117