International Journal of Analytical Chemistry / 2019 / Article / Tab 3

Research Article

Optimization of Resolving Power, Fragmentation, and Mass Calibration in an Orbitrap Spectrometer for Analysis of 24 Pesticide Metabolites in Urine

Table 3

Average and range of mass accuracies (∆m) (ppm) obtained at 3 different Resolving Powers (R) for pesticide metabolites diagnostic and fragment ions (n=6).

MetaboliteΔm (ppm)Diagnostic ionFragment ion
R=10,000R=25,000R=50,000R=10,000R=25,000R=50,000

CMHCAverage2.271.381.243.112.523.36
Range1.60 – 2.750.07 – 2.320.93 – 1.651.61 – 4.161.10 – 3.813.33 – 3.40
DEAMPYAverage1.092.681.303.191.701.44
Range0.05 – 2.581.65 – 3.660.73 – 1.901.70 – 4.530.69 – 3.370.49 – 2.38
IMPYAverage1.811.561.33> 51.611.99
Range1.25 – 2.141.36 – 1.761.26 – 1.36> 51.35 – 1.901.90 – 2.07
PNPAverage2.691.941.633.642.181.96
Range2.31 – 3.080.77 – 2.871.20 – 1.862.92 – 4.991.09 – 3.131.48 – 2.28
TCPyAverage2.232.011.83---
Range0.28 – 3.010.42 – 3.121.05 – 3.38---
MNPAverage2.591.321.592.361.181.89
Range2.56 – 2.661.05 – 1.561.15 – 2.061.70 – 2.930.88 – 1.701.62 – 2.11
DMTPAverage0.790.662.432.411.021.28
Range0.11 – 1.400.34 – 1.091.96 – 2.821.51 – 4.520.75 – 1.190.08 – 2.78
DMDTPAverage2.471.492.141.962.671.31
Range1.26 – 3.210.87 – 2.521.65 – 2.430.25 – 4.031.67 – 4.260.49 – 2.10
DEPAverage2.662.021.841.882.052.35
Range1.43 – 3.261.16 – 2.841.44 – 2.140.89 – 2.811.03 – 3.111.98 – 2.71
DETPAverage3.462.021.962.263.132.10
Range3.28 – 4.991.27 – 2.631.30 – 2.290.61 – 4.222.30 – 4.221.31 – 3.04
APAverage1.661.411.391.912.261.79
Range0.42 – 4.800.60 – 2.100.48 – 2.570.06 – 4.001.30 – 3.161.13 – 2.11
MMPAverage2.211.671.693.061.673.45
Range0.28 – 4.141.24 – 2.430.92 – 2.692.62 – 3.491.24 – 2.433.22 – 3.63
OMETAverage0.861.922.091.553.361.90
Range0.03 – 1.391.11 – 2.611.86 – 2.380.47 – 2.392.17 – 4.981.19 – 2.99
DIMETAverage2.792.552.132.382.342.67
Range1.18 – 4.622.18 – 2.921.14 – 3.100.38 – 4.061.10 – 3.902.20 – 3.11
PBAAverage1.791.331.122.251.551.77
Range1.25 – 2.110.18 – 2.850.68 – 1.971.65 – 3.250.28 – 3.531.18 – 2.26
FPBAAverage1.172.091.383.101.851.41
Range0.15 – 1.800.80 – 3.490.66 – 2.412.09 – 4.200.30 – 3.460.10 – 1.92
cisDCCAAverage1.841.421.76---
Range1.20 – 2.310.31 – 2.180.61 – 2.67---
transDCCAAverage2.371.821.41---
Range1.05 – 3.470.23 – 3.040.31 – 2.45---
DBCAAverage2.922.071.78---
Range1.80 – 4.101.08 – 2.740.36 – 3.16---
ATZMAverage3.612.292.981.181.841.85
Range2.29 – 4.971.43 – 2.872.17 – 4.120.83 – 1.631.42 – 2.321.56 – 2.27
ALAMAverage3.412.573.292.302.141.96
Range1.24 – 4.761.69 – 2.852.85 – 4.761.38 – 3.251.61 – 3.381.61 – 2.43
METMAverage2.372.682.77> 51.522.13
Range0.90 – 4.381.70 – 3.871.19 – 4.311.09 – >50.42 – 2.351.82 – 3.13
2,4-DAverage2.651.921.723.212.191.89
Range1.98 – 3.620.97 – 2.560.74 – 2.772.82 – 3.871.08 – 3.001.76 – 2.14
2,4,5-TAverage1.651.302.282.892.151.71
Range0.46 – 2.260.22 – 1.851.30 – 4.142.16 – 3.651.42 – 2.781.29 – 2.23

Acquisition conditions: ESI+/ESI- in separated injections, HCD fragmentation 20 eV, and external mass calibration.
-: no fragment ions monitored.

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