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).
Metabolite
Δm (ppm)
Diagnostic ion
Fragment ion
R=10,000
R=25,000
R=50,000
R=10,000
R=25,000
R=50,000
CMHC
Average
2.27
1.38
1.24
3.11
2.52
3.36
Range
1.60 – 2.75
0.07 – 2.32
0.93 – 1.65
1.61 – 4.16
1.10 – 3.81
3.33 – 3.40
DEAMPY
Average
1.09
2.68
1.30
3.19
1.70
1.44
Range
0.05 – 2.58
1.65 – 3.66
0.73 – 1.90
1.70 – 4.53
0.69 – 3.37
0.49 – 2.38
IMPY
Average
1.81
1.56
1.33
> 5
1.61
1.99
Range
1.25 – 2.14
1.36 – 1.76
1.26 – 1.36
> 5
1.35 – 1.90
1.90 – 2.07
PNP
Average
2.69
1.94
1.63
3.64
2.18
1.96
Range
2.31 – 3.08
0.77 – 2.87
1.20 – 1.86
2.92 – 4.99
1.09 – 3.13
1.48 – 2.28
TCPy
Average
2.23
2.01
1.83
-
-
-
Range
0.28 – 3.01
0.42 – 3.12
1.05 – 3.38
-
-
-
MNP
Average
2.59
1.32
1.59
2.36
1.18
1.89
Range
2.56 – 2.66
1.05 – 1.56
1.15 – 2.06
1.70 – 2.93
0.88 – 1.70
1.62 – 2.11
DMTP
Average
0.79
0.66
2.43
2.41
1.02
1.28
Range
0.11 – 1.40
0.34 – 1.09
1.96 – 2.82
1.51 – 4.52
0.75 – 1.19
0.08 – 2.78
DMDTP
Average
2.47
1.49
2.14
1.96
2.67
1.31
Range
1.26 – 3.21
0.87 – 2.52
1.65 – 2.43
0.25 – 4.03
1.67 – 4.26
0.49 – 2.10
DEP
Average
2.66
2.02
1.84
1.88
2.05
2.35
Range
1.43 – 3.26
1.16 – 2.84
1.44 – 2.14
0.89 – 2.81
1.03 – 3.11
1.98 – 2.71
DETP
Average
3.46
2.02
1.96
2.26
3.13
2.10
Range
3.28 – 4.99
1.27 – 2.63
1.30 – 2.29
0.61 – 4.22
2.30 – 4.22
1.31 – 3.04
AP
Average
1.66
1.41
1.39
1.91
2.26
1.79
Range
0.42 – 4.80
0.60 – 2.10
0.48 – 2.57
0.06 – 4.00
1.30 – 3.16
1.13 – 2.11
MMP
Average
2.21
1.67
1.69
3.06
1.67
3.45
Range
0.28 – 4.14
1.24 – 2.43
0.92 – 2.69
2.62 – 3.49
1.24 – 2.43
3.22 – 3.63
OMET
Average
0.86
1.92
2.09
1.55
3.36
1.90
Range
0.03 – 1.39
1.11 – 2.61
1.86 – 2.38
0.47 – 2.39
2.17 – 4.98
1.19 – 2.99
DIMET
Average
2.79
2.55
2.13
2.38
2.34
2.67
Range
1.18 – 4.62
2.18 – 2.92
1.14 – 3.10
0.38 – 4.06
1.10 – 3.90
2.20 – 3.11
PBA
Average
1.79
1.33
1.12
2.25
1.55
1.77
Range
1.25 – 2.11
0.18 – 2.85
0.68 – 1.97
1.65 – 3.25
0.28 – 3.53
1.18 – 2.26
FPBA
Average
1.17
2.09
1.38
3.10
1.85
1.41
Range
0.15 – 1.80
0.80 – 3.49
0.66 – 2.41
2.09 – 4.20
0.30 – 3.46
0.10 – 1.92
cisDCCA
Average
1.84
1.42
1.76
-
-
-
Range
1.20 – 2.31
0.31 – 2.18
0.61 – 2.67
-
-
-
transDCCA
Average
2.37
1.82
1.41
-
-
-
Range
1.05 – 3.47
0.23 – 3.04
0.31 – 2.45
-
-
-
DBCA
Average
2.92
2.07
1.78
-
-
-
Range
1.80 – 4.10
1.08 – 2.74
0.36 – 3.16
-
-
-
ATZM
Average
3.61
2.29
2.98
1.18
1.84
1.85
Range
2.29 – 4.97
1.43 – 2.87
2.17 – 4.12
0.83 – 1.63
1.42 – 2.32
1.56 – 2.27
ALAM
Average
3.41
2.57
3.29
2.30
2.14
1.96
Range
1.24 – 4.76
1.69 – 2.85
2.85 – 4.76
1.38 – 3.25
1.61 – 3.38
1.61 – 2.43
METM
Average
2.37
2.68
2.77
> 5
1.52
2.13
Range
0.90 – 4.38
1.70 – 3.87
1.19 – 4.31
1.09 – >5
0.42 – 2.35
1.82 – 3.13
2,4-D
Average
2.65
1.92
1.72
3.21
2.19
1.89
Range
1.98 – 3.62
0.97 – 2.56
0.74 – 2.77
2.82 – 3.87
1.08 – 3.00
1.76 – 2.14
2,4,5-T
Average
1.65
1.30
2.28
2.89
2.15
1.71
Range
0.46 – 2.26
0.22 – 1.85
1.30 – 4.14
2.16 – 3.65
1.42 – 2.78
1.29 – 2.23
Acquisition conditions: ESI+/ESI- in separated injections, HCD fragmentation 20 eV, and external mass calibration. -: no fragment ions monitored.
