International Journal of Analytical Chemistry / 2019 / Article / Tab 1

Research Article

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

Table 1

Pesticide metabolites: diagnostic and fragment ions used for analysis.

ClassCompoundMetabolite AcronymElemental compositionDiagnostic ionExact mass m/z diagnostic ion (Da)Fragment elemental compositionm/z fragment ion (Da)

Organophosphate insecticidesChlorpyrifos, chlorpyrifos-methyl3,5,6-Trichloro-2-pyridinolTCPyC5H2NOCl3[M-H]-195.91292--
Parathion, methyl parathionp-nitrophenolPNPC6H5NO3[M-H]-138.01966C6H4O2108.02167
Pirimiphos-methyl2-Diethylamino-6-methyl-6-hydroxypyrimidineDEAMPYC9H15N3O[M+H]+182.12879C7H12N3O154.09748
Diazinon2-Isopropyl-4-methyl-6-hydroxypyrimidineIMPYC8H12N2O[M+H]+153.10224C4H6NO84.04439
Coumaphos3-Chloro-7-hydroxy-4-methylcoumarinCMHCC10H7ClO3[M-H]-209.00109C9H5O2145.02841
Fenitrothion3-Methyl-4-nitrophenolMNPC7H7NO3[M-H]-152.03531C7H6O2122.03733
DimethoateDimethoateDIMETC5H12NO3PS2[M+H]+230.00690C2H6O2PS124.98206
OmethoateOmethoateOMETC5H12NO4PS[M+H]+214.02974C4H8O4PS182.98754
AcephateAcephateAPC4H10NO3PS[M+H]+184.01917C2H8O3PS142.99262
MethamidophosMethamidophosMMPC2H8NO2PS[M+H]+142.00861-112.01577
Chlorethoxyphos, chlorpyrifos coumaphos, diazinon, disulfoton, ethion, parathion, phorate, phosalone, sulfotep, terbufos, azinphos-methyl, dichlorvos, dicrotophos, dimethoate, fenitrothion, fenthion, malathion, methyl parathion, trichlorfon, chlorpyrifos-methyl, methidathion, mevinphos, oxydemeton-methyl, phosmet, pirimiphos-methyl, temephos, tetrachlorvinphos, isazofos-methyl, naledDiethyl phosphateDEPC4H11O4P[M-H]-153.03221C2H6O4P125.00092
Diethyl thiophosphateDETPC4H11O3PS[M-H]-169.00937C2H6O3PS140.97807
Dimethyl thiophosphateDMTPC2H7O3PS[M-H]-140.97807CH3O3PS125.95460
Dimethyl dithiophosphateDMDTPC2H7O2PS2[M-H]-156.95523CH3O2PS2141.93174

Phenoxy herbicides2,4-Dichlorophenoxyacetic acid2,4-Dichlorophenoxyacetic acid2,4-DC8H6O3Cl2[M-H]-218.96212C6H3OCl2160.95664
2,4,5-Trichlorophenoxyacetic acid2,4,5-Trichlorophenoxyacetic acid2,4,5-TC8H5O3Cl3[M-H]-252.92315C6H2OCl3194.91767

Chloroacetanilide herbicidesAtrazineAtrazine mercapturateATZMC13H22N6O3S[M+H]+343.15468C8H16N5S214.11209
AlachlorAlachlor mercapturateALAMC19H28N2O5S[M+H]+397.17916C5H8N O3130.04987
MetolachlorMetolachlor mercapturateMETMC20H30N2O5S[M+H]+411.19481C15H24N O2S282.15223

Pyrethroid insecticidesCommercial Pyrethroids3-Phenoxybenzoic acidPBAC13H10O3[M-H]-213.05571C12H9O169.06589
Cyfluthrin4-Fluoro-3-phenoxybenzoic acidFPBAC13H9FO3[M-H]-231.04629C12H8OF187.05647
Permethrin, cypermethrin, cyfluthrincis-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane-1-carboxylic acidcis-DCCAC8H10O2Cl2[M-H]-206.99850--
trans-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane-1-carboxylic acidtrans-DCCAC8H10O2Cl2[M-H]-206.99850--
Deltamethrincis-(2,2-Dibromovinyl)-2,2-dimethylcyclopropane-1-carboxylic acidDBCAC8H10O2Br2[M-H]-294.89747--

Internal StandardsPNP-D4C6HD4NO3[M-H]-142.04477--
FPBA-13C613C6C7H9FO3[M-H]-237.06642--
DCCA-13C213C2C6H9DCl2O2[M-H]-210.01149--
ATZM-13C313C3C10H22N6O3S[M+H]+346.16475--
2,4-D-D3C8H3Cl2O3D3[M-H]-221.98095--
MMP-D6C2H2NO2PSD6[M+H]+148.04627--
DIMET-D6C5H6NO3PS2D6[M+H]+236.04455--
DBPC8H19O4P[M-H]-209.09481--

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