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Supplementary Material
Pesticides in Essential Oils: Occurrence and Concentration in Organic and
Conventional Orange Essential Oils from Eleven Geographical Origins
Yoann Fillâtre,* François Xavier Gray and Céline Roy
European Research Institute on Natural Ingredients (ERINI), 4 Traverse Dupont, 06130 Grasse, France.
*Corresponding author
Tel: +33(0) 489856014.
E-mail: [email protected]
S1
CONTENT
Table S1. Characteristics of the 49 orange essential oils samples...................................Page S3
Table S2. Given analyte retention time (RT) in minutes, exact masses of quantification ions and confirmation fragments expressed in m/z as well as the extraction mass window (MW) applied in the targeted quantification method..................................................................Page S7
Table S3. Database used for the POSI±IVE algorithm which includes the raw formulae for each pesticide’s adducts, their retention time (min) and the exact masses (m/z) of the specific fragments..........................................................................................................................Page S8
Table S4. Quantitative (Q) and qualitative (q) SRM transitions and given analyte retention time (RT) in minutes, dwell time in ms, collision energy in volt per segment..............Page S30
Table S5. Results of the validation study giving the LCL, RL, R% and RSD % for each pesticide by both GC-MS/MS and UPLC-QTOF-MS...................................................Page S33
Table S6. Results of the BIPEA interlaboratory essays. For each EOs are reported the Reporting Value (RV) in mg kg-1, Assigned Value (AV) in mg kg-1, Spiked Value (SV) in mg kg-1 and Z-score of the pesticides to look for.................................................................Page S35
Table S7. Regulations status and orange MRL (µg/kg) in the European Union, Brazil, South Africa and USA for the 57 detected pesticides and metabolites....................................Page S41
Fig. S1. Distribution of the 49 orange essential oils based on their origin and quality.. .Page S5
Fig. S2. Example of a data analysis set............................................................................Page S6
Fig. S3. Identification of tetramethoxyflavone (RT = 7.4 min).....................................Page S36
Fig. S4. Identification of hexamethoxyflavone (RT = 7.52 min)..................................Page S38
Fig. S5. GC-MS/MS signals intensities variations of the 500 µg L-1 standard addition of the 49 orange EO for the pesticides chlorfenvinphos, fluazifop-p-butyl, malaoxon, omethoate, paraoxon-methyl and triazophos corrected by the use of ethion as an IS......................Page S40
S2
Table S1. Characteristics of the 49 orange essential oils samples.
Orange EO N° Year of Harvest Year of Production World Area Country Region Quality Comments1 2014 2014 South America Brasil Unknown Conventional2 2015 2015 Europe Italy Unknown Conventional3 2014 2014 Europe Greece Peloponnese Conventional4 2014 2014 Africa South Africa Polokwane Conventional5 2015 2015 South America Brasil Unknown Conventional6 2014 2015 South America Brasil Sao Carlos Organic7 Unknown Unknown South America Brasil Unknown Organic8 2013 2013 South America Brasil Sao Carlo Organic9 2014 2014 Central America Belize Unknown Conventional10 2014 2014 Central America Honduras Unknown Conventional11 2014 2015 South America Brasil Sergipe Conventional12 2014 2015 South America Brasil Sao Paulo Conventional13 2014 2015 South America Brasil Sao Paulo Conventional14 2014 2015 South America Brasil Sao Paulo Conventional15 2014 2015 South America Brasil Sao Paulo Conventional16 2014 2015 Central America Mexico Veracruz Organic17 2014 2015 South America Brasil Sao Paulo Conventional18 2014 2014 South America Brasil Sao Paulo Conventional19 2014 2015 South America Brasil Sao Paulo Conventional20 2013 2013 South America Brasil Unknown Organic21 2014 2015 South America Brasil Sergipe Conventional22 2014 2015 South America Brasil Sao Paulo Conventional Rectified EO23 2014 2015 Africa Morocco Kenitra Conventional24 2013 2013 Central America Belize Unknown Conventional25 2015 2015 South America Brasil Sao Carlo Organic
S3
Orange EO N° Year of Harvest Year of Production World Area Country Region Quality Comments26 2014 2015 South America Brasil Sao Carlo Organic27 2014 2014 Central America Honduras Unknown Conventional28 2015 2015 Europe Italy Sicily Conventional29 2015 2015 Europe Italy Sicily Conventional30 Unknown Unknown Central America Costa Rica Unknown Organic31 2014 2014 South America Argentina Unknown Conventional32 2014 2014 Central America Costa Rica Unknown Organic33 Unknown Unknown South America Brasil Unknown Conventional34 Unknown Unknown North America USA Florida Conventional Concentrated EO35 Unknown Unknown Unknown Unknown Unknown Organic36 Unknown Unknown Europe Italy Unknown Organic37 Unknown Unknown South America Unknown Unknown Organic38 2014 2014 Europe Greece Peloponnese Conventional39 2015 2015 Europe Greece Peloponnese Conventional40 2013 2013 South America Brasil Sao Paulo Conventional41 2014 2014 South America Brasil Sao Paulo Conventional42 2015 2015 South America Brasil Sao Paulo Conventional43 2015 2015 South America Brasil Sao Paulo Conventional44 Unknown Unknown South America Brasil Unknown Conventional45 Unknown Unknown North America USA Florida Conventional46 Unknown Unknown Unknown Unknown Unknown Conventional47 2015 2015 South America Brasil North-East Conventional48 Unknown Unknown Unknown Unknown Unknown Conventional49 2015 2015 Europe Italy Unknown Conventional
S4
Fig. S1. Distribution of the 49 orange essential oils based on their origin and quality. South Africa
Morocco
Belize
Costa Rica
Honduras
Mexico
Greece
Italy
USA
Argentina
Unknown
Brazil
Unknown
Africa Central America Europe North America
South America Un-known
1 1 2 2 3 42 1
19
22 1
1
1
6
1
Organic
Conventional
S5
Fig. S2. Example of a data analysis set.
Solvent -Org_35sOrg_35sOrg_35s_SA 10Org_35s_SA 100Org_35s_SA 500Org XOrg X_SA 10Org X_SA 100Org X_SA 500
Org X + 6Org X + 6_SA 10Org X + 6_SA 100Org X + 6_SA 500Org_35m_SA 500Org X + 7Org X + 7_AJ 10Org X + 7_AJ 100Org X + 7_AJ 500
Org X + 12Org X + 12_SA 10Org X + 12_SA 100Org X + 12_SA 500Org_35fOrg_35e_SA 10Org_35e_SA 100Org_35e_SA 500
S6
Table S2. Given analyte retention time (RT) in minutes, exact masses of quantification ions and confirmation fragments expressed in m/z as well as the extraction mass window (MW) applied in the targeted quantification method.
Pesticide RT (min) Quantification Ion Type F1 F2 F3 F4 Extraction MWAtrazine 5.9 216.1016 [M+H]+ 174.0546 96.0562 132.0328 0.02Azoxystrobin 6.86 404.1246 [M+H]+ 372.0984 329.0800 344.1035 0.02Buprofezin 9.5 306.164 [M+H]+ 106.0657 201.1062 116.0534 0.02Butralin 9.99 296.161 [M+H]+ 240.0984 222.0879 208.0722 0.02Carbaryl 5..12 202.0868 [M+H]+ 127.0548 145.0653 0.01Carbendazim 3.04 192.0765 [M+H]+ 160.0511 132.0562 105.0453 0.01Chlorfenvinphos 8.62 358.9774 [M+H]+ 169.9690 155.0473 127.0160 98.9847 0.02Chlorpyrifos 9.66 349.9341 [M+H]+ 197.9280 161.9513 133.9466 0.02Diazinon 8.47 305.1089 [M+H]+ 169.0799 153.1028 96.9513 0.02Dimethoate 2.63 230.0074 [M+H]+ 124.9826 78.9949 198.9652 0.02Ethion (diethion) 9.57 384.9954 [M+H]+ 142.9390 170.9703 96.9513 0.02Fenpyroximate 10.1 422.20743 [M+H]+ 366.1454 135.0446 214.0980 0.02Fenthion 8.22 279.0278 [M+H]+ 247.0016 169.0146 124.9826 0.02Fenthion-sulfone 5.39 311.0177 [M+H]+ 278.9915 124.9826 109.0055 0.02Fenthion sulfoxide 5.13 295.0228 [M+H]+ 279.9993 109.0055 127.0160 0.02Fluazifop-p-butyl 9.33 384.1423 [M+H]+ 282.0742 328.0797 91.0559 0.02Flufenoxuron 9.84 489.0441 [M+H]+ 158.0417 141.0152 306.0309 0.03Imazalil 7.33 297.0561 [M+H]+ 158.9768 200.9874 98.9846 0.02Lufenuron 9.6 510.9862 [M+H]+ 158.0417 141.0152 0.03Malaoxon 5.04 315.0667 [M+H]+ 99.0082 127.0395 71.0133 0.02Malathion 7.25 331.0439 [M+H]+ 99.0082 124.9826 127.0395 0.02Metalaxyl 6.19 280.1549 [M+H]+ 160.1126 192.1388 220.1338 0.02Methidathion 6.33 302.9697 [M+H]+ 85.0402 145.0072 58.0293 0.02Omethoate 0.89 214.0303 [M+H]+ 124.9826 109.0055 154.9932 0.01Paraoxon methyl 4.026 248.0324 [M+H]+ 202.0395 109.0550 127.0160 0.02Pendimethalin 9.73 282.1454 [M+H]+ 212.0671 194.0566 48.0637 0.02Phosmet 6.56 318.0024 [M+H]+ 160.0399 133.029 105.0340 0.02Piperonil butoxide 9.6 356.2437 [M+NH4]+ 177.0916 119.0861 149.0603 0.02Pirimiphos methyl 8.69 306.1041 [M+H]+ 164.1188 108.0562 124.9826 0.02Prochloraz 8.6 376.0386 [M+H]+ 308.0012 265.9542 70.0293 0.02Profenofos 9.21 372.943 [M+H]+ 302.8647 284.8542 96.9513 0.02Propargite 9.9 368.1896 [M+NH4]+ 175.1123 107.0497 231.1749 81.0704 0.02Propyzamide 7.18 256.0296 [M+H]+ 172.9561 189.9826 144.9612 0.02Pyraclostrobin 8.54 388.1064 [M+H]+ 194.0817 163.0633 133.0528 0.02Pyrimethanil 6.83 200.1188 [M+H]+ 107.0609 82.0657 0.01Pyriproxyfen 9.56 322.1443 [M+H]+ 96.0449 185.0603 227.1072 0.02Tebuconazole 8.24 308.153 [M+H]+ 70.0405 125.0158 105.0704 0.02Thiabendazole 3.84 202.0439 [M+H]+ 175.0330 131.0609 92.0500 0.01Triazophos 7.47 314.0728 [M+H]+ 162.0667 119.0609 96.9513 0.02Trifloxystrobin 8.95 409.1375 [M+H]+ 186.0531 145.0265 206.0817 0.02
S7
Table S3. Database used for the POSI±IVE algorithm which includes the raw formulae for each pesticide’s adducts, their retention time (min) and the exact masses (m/z) of the specific fragments.
Pesticides Raw formulae RT (min) F1 F2 F3 F4Acetamiprid_H* C10H11ClN4 2.66 126.0106
Acetamiprid_K C10H10ClN4K 2.66 126.0106
Acetamiprid_Na C10H10ClN4Na 2.66 126.0106
Acetamiprid_NH4 C10H14ClN5 2.66 126.0106
Acetochlore_H* C14H20ClNO2 7.78 148.1121 133.0886 224.0837
Acetochlore_K C14H19ClNO2K 7.78 148.1121 133.0886 224.0837
Acetochlore_Na C14H19ClNO2Na 7.78 148.1121 133.0886 224.0837
Acetochlore_NH4 C14H23ClN2O2 7.78 148.1121 133.0886 224.0837
Acibenzolar-S-methyl_H* C8H6N2OS2 6.7 136.0090
Acibenzolar-S-methyl_K C8H5N2OS2K 6.7 136.0090
Acibenzolar-S-methyl_Na C8H5N2OS2Na 6.7 136.0090
Acibenzolar-S-methyl_NH4 C8H9N3OS2 6.7 136.0090
Aclonifen_H* C12H9ClN2O3 8.04 248.0347
Aclonifen_K C12H8ClN2O3K 8.04 248.0347
Aclonifen_Na C12H8ClN2O3Na 8.04 248.0347
Aclonifen_NH4 C12H12ClN3O3 8.04 248.0347
Acrinathrine_H C26H21F6NO5 10.27
Acrinathrine_K C26H20F6NO5K 10.27
Acrinathrine_Na C26H20F6NO5Na 10.27
Acrinathrine_NH4* C26H24F6N2O5 10.27
Alachlor_H* C14H20ClNO2 7.8 162.1278 147.1043 238.0994 132.0808
Alachlor_K C14H19ClNO2K 7.8 162.1278 147.1043 238.0994 132.0808
Alachlor_Na C14H19ClNO2Na 7.8 162.1278 147.1043 238.0994 132.0808
Alachlor_NH4 C14H23ClN2O2 7.8 162.1278 147.1043 238.0994 132.0808
Aldicarbe sulfone_H C7H14N2O4S 1.03 86.0601 148.0427 69.0573
Aldicarbe sulfone_K C7H13N2O4SK 1.03 86.0601 148.0427 69.0573
Aldicarbe sulfone_Na C7H13N2O4SNa 1.03 86.0601 148.0427 69.0573
Aldicarbe sulfone_NH4* C7H17N3O4S 1.03 86.0601 148.0427 69.0573
Aldicarbe sulfoxide_H* C7H14N2O3S 0.94 89.042
Aldicarbe sulfoxide_K C7H13N2O3SK 0.94 89.042
Aldicarbe sulfoxide_Na C7H13N2O3SNa 0.94 89.042
Aldicarbe sulfoxide_NH4 C7H13N3O3S 0.94 89.042
Aldicarbe_H C7H14N2O2S 3.75 116.0529 89.042
Aldicarbe_K C7H13N2O2SK 3.75 116.0529 89.042
Aldicarbe_Na* C7H13N2O2SNa 3.75 116.0529 89.042
Aldicarbe_NH4 C7H17N3O2S 3.75 116.0529 89.042
Ametoctradin_H* C15H25N5 8.8 176.092 149.0804
Ametoctradin_K C15H24N5K 8.8 176.092 149.0804
Ametoctradin_Na C15H24N5Na 8.8 176.092 149.0804
Ametoctradin_NH4 C15H28N6 8.8 176.092 149.0804
Asulame_H* C8H10N2O4S 0.88 156.0114 92.0495
S8
Pesticides Raw formulae RT (min) F1 F2 F3 F4Asulame_K C8H9N2O4SK 0.88 156.0114 92.0495
Asulame_Na C8H9N2O4SNa 0.88 156.0114 92.0495
Asulame_NH4 C8H13N3O4S 0.88 156.0114 92.0495
Atrazine desethyl (DEA)_H* C6H10ClN5 3.23 146.0228 104.0010
Atrazine desethyl (DEA)_K C6H9ClN5K 3.23 146.0228 104.0010
Atrazine desethyl (DEA)_Na C6H9ClN5Na 3.23 146.0228 104.0010
Atrazine desethyl (DEA)_NH4 C6H13ClN6 3.23 146.0228 104.0010
Atrazine desisopropyl (DIA)_H* C5H8ClN5 2.03 96.0557 132.0323
Atrazine desisopropyl (DIA)_K C5H7ClN5K 2.03 96.0557 132.0323
Atrazine desisopropyl (DIA)_Na C5H7ClN5Na 2.03 96.0557 132.0323Atrazine desisopropyl (DIA)_NH4 C5H11ClN6 2.03 96.0557 132.0323
Atrazine_H* C8H14ClN5 5.9 174.0546 96.0562 132.0328
Atrazine_K C8H13ClN5K 5.9 174.0546 96.0562 132.0328
Atrazine_Na C8H13ClN5Na 5.9 174.0546 96.0562 132.0328
Atrazine_NH4 C8H17ClN6 5.9 174.0546 96.0562 132.0328
Atropine_H* C17H23NO3 1.63 124.1124 93.0705
Atropine_K C17H22NO3K 1.63 124.1124 93.0705
Atropine_Na C17H22NO3Na 1.63 124.1124 93.0705
Atropine_NH4 C17H26N2O3 1.63 124.1124 93.0705
Azaconazole-iso1_H* C12H11Cl2N3O2 5.56 158.9763 230.9975
Azaconazole-iso1_K C12H10Cl2N3O2K 5.56 158.9763 230.9975
Azaconazole-iso1_Na C12H10Cl2N3O2Na 5.56 158.9763 230.9975
Azaconazole-iso1_NH4 C12H14Cl2N4O2 5.56 158.9763 230.9975
Azaconazole-iso2_H* C12H11Cl2N3O2 6.13 158.9763 230.9975
Azaconazole-iso2_K C12H10Cl2N3O2K 6.13 158.9763 230.9975
Azaconazole-iso2_Na C12H10Cl2N3O2Na 6.13 158.9763 230.9975
Azaconazole-iso2_NH4 C12H14Cl2N4O2 6.13 158.9763 230.9975
Azinphos methyl_H C10H12N3O3PS2 6.5 132.0444 160.0505
Azinphos methyl_K C10H11N3O3PS2K 6.5 132.0444 160.0505
Azinphos methyl_Na* C10H11N3O3PS2Na 6.5 132.0444 160.0505
Azinphos methyl_NH4 C10H15N4O3PS2 6.5 132.0444 160.0505
Azoxystrobin_H* C22H17N3O5 6.85 372.0984 329.08 344.1035 316.1081
Azoxystrobin_K C22H16N3O5K 6.85 372.0984 329.08 344.1035 316.1081
Azoxystrobin_Na C22H16N3O5Na 6.85 372.0984 329.08 344.1035 316.1081
Azoxystrobin_NH4 C22H20N4O5 6.85 372.0984 329.08 344.1035 316.1081
Benalaxyl_H* C20H23NO3 8.45 148.1121 208.1333 91.054227
Benalaxyl_K C20H22NO3K 8.45 148.1121 208.1333 91.054227
Benalaxyl_Na C20H22NO3Na 8.45 148.1121 208.1333 91.054227
Benalaxyl_NH4 C20H26N2O3 8.45 148.1121 208.1333 91.054227
Bendiocarb_H* C11H13NO4 4.72 109.0285 167.0703
Bendiocarb_K C11H12NO4K 4.72 109.0285 167.0703
Bendiocarb_Na C11H12NO4Na 4.72 109.0285 167.0703
Bendiocarb_NH4 C11H16N2O4 4.72 109.0285 167.0703
Benoxacor_H* C11H11Cl2NO2 6.5 149.0836 188.0706
S9
Pesticides Raw formulae RT (min) F1 F2 F3 F4Benoxacor_K C11H10Cl2NO2K 6.5 149.0836 188.0706
Benoxacor_Na C11H10Cl2NO2Na 6.5 149.0836 188.0706
Benoxacor_NH4 C11H14Cl2N2O2 6.5 149.0836 188.0706
Bentazone_H* C10H12N2O3S 2.37 199.0172
Bentazone_K C10H11N2O3SK 2.37 199.0172
Bentazone_Na C10H11N2O3SNa 2.37 199.0172
Bentazone_NH4 C10H15N3O3S 2.37 199.0172
Bifenazate_H* C17H20N2O3 7.42 170.0965 198.0914
Bifenazate_K C17H19N2O3K 7.42 170.0965 198.0914
Bifenazate_Na C17H19N2O3Na 7.42 170.0965 198.0914
Bifenazate_NH4 C17H23N3O3 7.42 170.0965 198.0914
Bifenox_H C14H9Cl2NO5 8.7 309.9669 265.9770
Bifenox_K C14H8Cl2NO5K 8.7 309.9669 265.9770
Bifenox_Na C14H8Cl2NO5Na 8.7 309.9669 265.9770
Bifenox_NH4* C14H12Cl2N2O5 8.7 309.9669 265.9770
Bifenthrin_H C23H22ClF3O2 10.85 166.0783 165.0704 181.1017
Bifenthrin_K C23H21ClF3O2K 10.85 166.0783 165.0704 181.1017
Bifenthrin_Na C23H21ClF3O2Na 10.85 166.0783 165.0704 181.1017
Bifenthrin_NH4* C23H25ClF3NO2 10.85 166.0783 165.0704 181.1017
Boscalid_H* C18H12Cl2N2O 7.07 307.0633 139.9898
Boscalid_K C18H11Cl2N2OK 7.07 307.0633 139.9898
Boscalid_Na C18H11Cl2N2ONa 7.07 307.0633 139.9898
Boscalid_NH4 C18H15Cl2N3O 7.07 307.0633 139.9898
Bupirimate_H* C13H24N4O3S 8.06 166.0975 108.0114 210.1601 272.1064
Bupirimate_K C13H23N4O3SK 8.06 166.0975 108.0114 210.1601 272.1064
Bupirimate_Na C13H23N4O3SNa 8.06 166.0975 108.0114 210.1601 272.1064
Bupirimate_NH4 C13H27N5O3S 8.06 166.0975 108.0114 210.1601 272.1064
Buprofezin_H* C16H23N3OS 9.46 201.1062 106.0657 116.0534 272.1064
Buprofezin_K C16H22N3OSK 9.46 201.1062 106.0657 116.0534 145.0436
Buprofezin_Na C16H22N3OSNa 9.46 201.1062 106.0657 116.0534 145.0436
Buprofezin_NH4 C16H26N4OS 9.46 201.1062 106.0657 116.0534 145.0436
Butralin_H* C14H21N3O4 9.95 240.0984 222.0879 208.0722
Butralin_K C14H20N3O4K 9.95 240.0984 222.0879 208.0722
Butralin_Na C14H20N3O4Na 9.95 240.0984 222.0879 208.0722
Butralin_NH4 C14H24N4O4 9.95 240.0984 222.0879 208.0722
Carbaryl_H* C12H11NO2 5.11 127.0548 145.0653
Carbaryl_K C12H10NO2K 5.11 127.0548 145.0653
Carbaryl_Na C12H10NO2Na 5.11 127.0548 145.0653
Carbaryl_NH4 C12H14N2O2 5.11 127.0548 145.0653
Carbendazim_H* C9H9N3O2 3.01 160.0511 132.0562 105.0453
Carbendazim_K C9H8N3O2K 3.01 160.0511 132.0562 105.0453
Carbendazim_Na C9H8N3O2Na 3.01 160.0511 132.0562 105.0453
Carbendazim_NH4 C9H12N4O2 3.01 160.0511 132.0562 105.0453
Carbofuran 3 hydroxy_H* C12H15NO4 2.68 163.0754 181.0859 220.0968
S10
Pesticides Raw formulae RT (min) F1 F2 F3 F4Carbofuran 3 hydroxy_K C12H14NO4K 2.68 163.0754 181.0859 220.0968
Carbofuran 3 hydroxy_Na C12H14NO4Na 2.68 163.0754 181.0859 220.0968
Carbofuran 3 hydroxy_NH4 C12H18N2O4 2.68 163.0754 181.0859 220.0968
Carbofuran_H* C12H15NO3 4.82 123.0441 165.0911
Carbofuran_K C12H14NO3K 4.82 123.0441 165.0911
Carbofuran_Na C12H14NO3Na 4.82 123.0441 165.0911
Carbofuran_NH4 C12H18N2O3 4.82 123.0441 165.0911
Carbosulfan_H* C20H32N2O3S 10.7 160.1155 118.0685 128.1434
Carbosulfan_K C20H31N2O3SK 10.7 160.1155 118.0685 128.1434
Carbosulfan_Na C20H31N2O3SNa 10.7 160.1155 118.0685 128.1434
Carbosulfan_NH4 C20H35N3O3S 10.7 160.1155 118.0685 128.1434
Chlorantraniliprole_H* C18H14BrCl2N5O2 6.6 283.9221 450.9359
Chlorantraniliprole_K C18H13BrCl2N5O2K 6.6 283.9221 450.9359
Chlorantraniliprole_Na C18H13BrCl2N5O2Na 6.6 283.9221 450.9359
Chlorantraniliprole_NH4 C18H17BrCl2N6O2 6.6 283.9221 450.9359
Chlorfenvinphos iso1_H* C12H14Cl3O4P 8.43 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso1_K C12H13Cl3O4PK 8.43 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso1_Na C12H13Cl3O4PNa 8.43 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso1_NH4 C12H17Cl3NO4P 8.43 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso2_H* C12H14Cl3O4P 8.6 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso2_K C12H13Cl3O4PK 8.6 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso2_Na C12H13Cl3O4PNa 8.6 169.969 155.0473 127.016 98.9847
Chlorfenvinphos iso2_NH4 C12H17Cl3NO4P 8.6 169.969 155.0473 127.016 98.9847
Chloridazon_H* C10H8ClN3O 2.8 92.0495
Chloridazon_K C10H7ClN3OK 2.8 92.0495
Chloridazon_Na C10H7ClN3ONa 2.8 92.0495
Chloridazon_NH4 C10H11ClN4O 2.8 92.0495
Chlorotoluron_H* C10H13ClN2O 5.6 72.0444
Chlorotoluron_K C10H12ClN2OK 5.6 72.0444
Chlorotoluron_Na C10H12ClN2ONa 5.6 72.0444
Chlorotoluron_NH4 C10H16ClN3O 5.6 72.0444
Chlorpropham_H* C10H12ClNO2 7.2 154.0054 126.0105 172.0160
Chlorpropham_K C10H11ClNO2K 7.2 154.0054 126.0105 172.0160
Chlorpropham_Na C10H11ClNO2Na 7.2 154.0054 126.0105 172.0160
Chlorpropham_NH4 C10H15ClN2O2 7.2 154.0054 126.0105 172.0160
Chlorpyrifos_H* C9H11Cl3NO3PS 9.63 197.928 161.9513 133.9466
Chlorpyrifos_K C9H10Cl3NO3PSK 9.63 197.928 161.9513 133.9466
Chlorpyrifos_Na C9H10Cl3NO3PSNa 9.63 197.928 161.9513 133.9466
Chlorpyrifos_NH4 C9H14Cl3N2O3PS 9.63 197.928 161.9513 133.9466
Chlorpyrifos-methyl_H* C7H7Cl3NO3PS 8.72 142.9926 124.9821 289.8760
Chlorpyrifos-methyl_K C7H6Cl3NO3PSK 8.72 142.9926 124.9821 289.8760
Chlorpyrifos-methyl_Na C7H6Cl3NO3PSNa 8.72 142.9926 124.9821 289.8760
Chlorpyrifos-methyl_NH4 C7H10Cl3N2O3PS 8.72 142.9926 124.9821 289.8760
Chlorsulfuron _H* C12H12ClN5O4S 4.13 141.0771 167.0564
S11
Pesticides Raw formulae RT (min) F1 F2 F3 F4Chlorsulfuron _K C12H11ClN5O4SK 4.13 141.0771 167.0564
Chlorsulfuron _Na C12H11ClN5O4SNa 4.13 141.0771 167.0564
Chlorsulfuron _NH4 C12H15ClN6O4S 4.13 141.0771 167.0564
Clethodime iso1_H* C17H26ClNO3S 6.99 166.0863 268.1366 164.0706 240.1053
Clethodime iso1_K C17H25ClNO3SK 6.99 166.0863 268.1366 164.0706 240.1053
Clethodime iso1_Na C17H25ClNO3SNa 6.99 166.0863 268.1366 164.0706 240.1053
Clethodime iso1_NH4 C17H29ClN2O3S 6.99 166.0863 268.1366 164.0706 240.1053
Clethodime iso2_H* C17H26ClNO3S 8.8 166.0863 268.1366 164.0706 240.1053
Clethodime iso2_K C17H25ClNO3SK 8.8 166.0863 268.1366 164.0706 240.1053
Clethodime iso2_Na C17H25ClNO3SNa 8.8 166.0863 268.1366 164.0706 240.1053
Clethodime iso2_NH4 C17H29ClN2O3S 8.8 166.0863 268.1366 164.0706 240.1053
Clofentezine_H* C14H8Cl2N4 8.58 138.0118 140.0081 102.0351
Clofentezine_K C14H7Cl2N4K 8.58 138.0118 140.0081 102.0351
Clofentezine_Na C14H7Cl2N4Na 8.58 138.0118 140.0081 102.0351
Clofentezine_NH4 C14H11Cl2N5 8.58 138.0118 140.0081 102.0351
Clomazone_H* C12H14ClNO2 6.52 125.0153
Clomazone_K C12H13ClNO2K 6.52 125.0153
Clomazone_Na C12H13ClNO2Na 6.52 125.0153
Clomazone_NH4 C12H17ClN2O2 6.52 125.0153
Clopyralid_H* C6H3Cl2NO2 0.8 145.958 147.9556 109.982 111.9844
Clopyralid_K C6H2Cl2NO2K 0.8 145.958 147.9556 109.982 111.9844
Clopyralid_Na C6H2Cl2NO2Na 0.8 145.958 147.9556 109.982 111.9844
Clopyralid_NH4 C6H6Cl2N2O2 0.8 145.958 147.9556 109.982 111.9844
Cloquintocet-mexyl_H* C18H22ClNO3 9.5 238.0266 192.0211
Cloquintocet-mexyl_K C18H21ClNO3K 9.5 238.0266 192.0211
Cloquintocet-mexyl_Na C18H21ClNO3Na 9.5 238.0266 192.0211
Cloquintocet-mexyl_NH4 C18H25ClN2O3 9.5 238.0266 192.0211
Clothianidine_H* C6H8ClN5O2S 2.18 169.0543 131.9669 113.0168
Clothianidine_K C6H7ClN5O2SK 2.18 169.0543 131.9669 113.0168
Clothianidine_Na C6H7ClN5O2SNa 2.18 169.0543 131.9669 113.0168
Clothianidine_NH4 C6H11ClN6O2S 2.18 169.0543 131.9669 113.0168
Coumaphos_H* C14H16ClO5PS 8.43 226.9927 306.9591 288.9486
Coumaphos_K C14H15ClO5PSK 8.43 226.9927 306.9591 288.9486
Coumaphos_Na C14H15ClO5PSNa 8.43 226.9927 306.9591 288.9486
Coumaphos_NH4 C14H19ClNO5PS 8.43 226.9927 306.9591 288.9486
Cyazofamide_H* C13H13ClN4O2S 7.78 108.0114
Cyazofamide_K C13H12ClN4O2SK 7.78 108.0114
Cyazofamide_Na C13H12ClN4O2SNa 7.78 108.0114
Cyazofamide_NH4 C13H19ClN5O2S 7.78 108.0114
Cycloxydime iso1_H* C17H27NO3S 6.36 280.1366 180.102 101.042
Cycloxydime iso1_K C17H26NO3SK 6.36 280.1366 180.102 101.042
Cycloxydime iso1_Na C17H26NO3SNa 6.36 280.1366 180.102 101.042
Cycloxydime iso1_NH4 C17H30N2O3S 6.36 280.1366 180.102 101.042
Cycloxydime iso2_H* C17H27NO3S 8.97 280.1366 180.102 101.042
S12
Pesticides Raw formulae RT (min) F1 F2 F3 F4Cycloxydime iso2_K C17H26NO3SK 8.97 280.1366 180.102 101.042
Cycloxydime iso2_Na C17H26NO3SNa 8.97 280.1366 180.102 101.042
Cycloxydime iso2_NH4 C17H30N2O3S 8.97 280.1366 180.102 101.042
Cyhalothrin-lambda_H C23H19ClF3NO3 10.01 225.0364
Cyhalothrin-lambda_K C23H18ClF3NO3K 10.01 225.0364
Cyhalothrin-lambda_Na C23H18ClF3NO3Na 10.01 225.0364
Cyhalothrin-lambda_NH4* C23H22ClF3N2O3 10.01 225.0364
Cymoxanil_H* C7H10N4O3 3.1 128.0455 111.019 83.0240
Cymoxanil_K C7H9N4O3K 3.1 128.0455 111.019 83.0240
Cymoxanil_Na C7H9N4O3Na 3.1 128.0455 111.019 83.0240
Cymoxanil_NH4 C7H13N5O3 3.1 128.0455 111.019 83.0240
Cypermethrine_H C22H19Cl2NO3 10.15
Cypermethrine_K C22H18Cl2NO3K 10.15
Cypermethrine_Na C22H18Cl2NO3Na 10.15
Cypermethrine_NH4* C22H22Cl2N2O3 10.15
Cyproconazole-isoe11_H* C15H18ClN3O 6.26 70.0400 125.0153
Cyproconazole-isoe11_K C15H17ClN3OK 6.26 70.0400 125.0153
Cyproconazole-isoe11_Na C15H17ClN3ONa 6.26 70.0400 125.0153
Cyproconazole-isoe11_NH4 C15H21ClN4O 6.26 70.0400 125.0153
Cyproconazole-isoe12_H* C15H18ClN3O 6.45 70.0400 125.0153
Cyproconazole-isoe12_K C15H17ClN3OK 6.45 70.0400 125.0153
Cyproconazole-isoe12_Na C15H17ClN3ONa 6.45 70.0400 125.0153
Cyproconazole-isoe12_NH4 C15H21ClN4O 6.45 70.0400 125.0153
Cyproconazole-isoe21_H* C15H18ClN3O 7.26 70.0400 125.0153
Cyproconazole-isoe21_K C15H17ClN3OK 7.26 70.0400 125.0153
Cyproconazole-isoe21_Na C15H17ClN3ONa 7.26 70.0400 125.0153
Cyproconazole-isoe21_NH4 C15H21ClN4O 7.26 70.0400 125.0153
Cyproconazole-isoe22_H* C15H18ClN3O 7.47 70.0400 125.0153
Cyproconazole-isoe22_K C15H17ClN3OK 7.47 70.0400 125.0153
Cyproconazole-isoe22_Na C15H17ClN3ONa 7.47 70.0400 125.0153
Cyproconazole-isoe22_NH4 C15H21ClN4O 7.47 70.0400 125.0153
Cyprodinil_H* C14H15N3 8.22 210.1026 133.0760
Cyprodinil_K C14H14N3K 8.22 210.1026 133.0760
Cyprodinil_Na C14H14N3Na 8.22 210.1026 133.0760
Cyprodinil_NH4 C14H18N4 8.22 210.1026 133.0760
Cyromazine_H* C6H10N6 0.75 85.0509 108.0557
Cyromazine_K C6H9N6K 0.75 85.0509 108.0557
Cyromazine_Na C6H9N6Na 0.75 85.0509 108.0557
Cyromazine_NH4 C6H13N7 0.75 85.0509 108.0557
Deltamethrin_H C22H19Br2NO3 10.18 278.902 171.9888 199.9837 208.07569
Deltamethrin_K C22H18Br2NO3K 10.18 278.902 171.9888 199.9837 208.07569
Deltamethrin_Na C22H18Br2NO3Na 10.18 278.902 171.9888 199.9837 208.07569
Deltamethrin_NH4* C22H22Br2N2O3 10.18 278.902 171.9888 199.9837 208.07569
Diafenthiuron_H* C23H32N2OS 10.05 329.1682 287.1212 312.1417 236.1070
S13
Pesticides Raw formulae RT (min) F1 F2 F3 F4Diafenthiuron_K C23H31N2OSK 10.05 329.1682 287.1212 312.1417 236.1070
Diafenthiuron_Na C23H31N2OSNa 10.05 329.1682 287.1212 312.1417 236.1070
Diafenthiuron_NH4 C23H35N3OS 10.05 329.1682 287.1212 312.1417 236.1070
Diazinon_H* C12H21N2O3PS 8.45 96.9508 169.0794 153.1022 249.0457
Diazinon_K C12H20N2O3PSK 8.45 96.9508 169.0794 153.1022 249.0457
Diazinon_Na C12H20N2O3PSNa 8.45 96.9508 169.0794 153.1022 249.0457
Diazinon_NH4 C12H24N3O3PS 8.45 96.9508 169.0794 153.1022 249.0457
Dichlorvos_H* C4H7Cl2O4P 4.53 127.0155
Dichlorvos_K C4H6Cl2O4PK 4.53 127.0155
Dichlorvos_Na C4H6Cl2O4PNa 4.53 127.0155
Dichlorvos_NH4 C4H10Cl2NO4P 4.53 127.0155
Diethofencarbe_H* C14H21NO4 6.84 152.0706 226.1074 180.1019 124.0394
Diethofencarbe_K C14H20NO4K 6.84 152.0706 226.1074 180.1019 124.0394
Diethofencarbe_Na C14H20NO4Na 6.84 152.0706 226.1074 180.1019 124.0394
Diethofencarbe_NH4 C14H24N2O4 6.84 152.0706 226.1074 180.1019 124.0394
Difenoconazole-iso1_H* C19H17Cl2N3O3 8.38 251.0025 337.0393
Difenoconazole-iso1_K C19H16Cl2N3O3K 8.38 251.0025 337.0393
Difenoconazole-iso1_Na C19H16Cl2N3O3Na 8.38 251.0025 337.0393
Difenoconazole-iso1_NH4 C19H20Cl2N4O3 8.38 251.0025 337.0393
Difenoconazole-iso2_H* C19H17Cl2N3O3 8.78 251.0025 337.0393
Difenoconazole-iso2_K C19H16Cl2N3O3K 8.78 251.0025 337.0393
Difenoconazole-iso2_Na C19H16Cl2N3O3Na 8.78 251.0025 337.0393
Difenoconazole-iso2_NH4 C19H20Cl2N4O3 8.78 251.0025 337.0393
Diflubenzuron_H* C14H9ClF2N2O2 7.86 158.0412 141.0147
Diflubenzuron_K C14H8ClF2N2O2K 7.86 158.0412 141.0147
Diflubenzuron_Na C14H8ClF2N2O2Na 7.86 158.0412 141.0147
Diflubenzuron_NH4 C14H12ClF2N3O2 7.86 158.0412 141.0147
Diflufenican_H* C19H11F5N2O2 8.88 266.0423 246.0362
Diflufenican_K C19H10F5N2O2K 8.88 266.0423 246.0362
Diflufenican_Na C19H10F5N2O2Na 8.88 266.0423 246.0362
Diflufenican_NH4 C19H14F5N3O2 8.88 266.0423 246.0362
Dimethachlore_H* C13H18ClNO2 6.37 224.0837 148.1121 132.0808
Dimethachlore_K C13H17ClNO2K 6.37 224.0837 148.1121 132.0808
Dimethachlore_Na C13H17ClNO2Na 6.37 224.0837 148.1121 132.0808
Dimethachlore_NH4 C13H21ClN2O2 6.37 224.0837 148.1121 132.0808
Dimethenamide_H* C12H18ClNO2S 7.03 244.0558 168.0841 111.0263
Dimethenamide_K C12H17ClNO2SK 7.03 244.0558 168.0841 111.0263
Dimethenamide_Na C12H17ClNO2SNa 7.03 244.0558 168.0841 111.0263
Dimethenamide_NH4 C12H21ClN2O2S 7.03 244.0558 168.0841 111.0263
Dimethoate_H* C5H12NO3PS2 2.63 124.9826 78.9949 198.9652
Dimethoate_K C5H11NO3PS2K 2.63 124.9826 78.9949 198.9652
Dimethoate_Na C5H11NO3PS2Na 2.63 124.9826 78.9949 198.9652
Dimethoate_NH4 C5H15N2O3PS2 2.63 124.9826 78.9949 198.9652
Dimethomorph iso1_H* C21H22ClNO4 6.94 301.0626 273.0676 258.0443 242.0493
S14
Pesticides Raw formulae RT (min) F1 F2 F3 F4Dimethomorph iso1_K C21H21ClNO4K 6.94 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso1_Na C21H21ClNO4Na 6.94 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso1_NH4 C21H25ClN2O4 6.94 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso2_H* C21H22ClNO4 7.19 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso2_K C21H21ClNO4K 7.19 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso2_Na C21H21ClNO4Na 7.19 301.0626 273.0676 258.0443 242.0493
Dimethomorph iso2_NH4 C21H25ClN2O4 7.19 301.0626 273.0676 258.0443 242.0493
Diuron_H* C9H10Cl2N2O 6.02 72.0444 159.9716
Diuron_K C9H9Cl2N2OK 6.02 72.0444 159.9716
Diuron_Na C9H9Cl2N2ONa 6.02 72.0444 159.9716
Diuron_NH4 C9H13Cl2N3O 6.02 72.0444 159.9716
Epoxiconazole_H* C17H13ClFN3O 7.77 121.0449 101.0386 123.0241
Epoxiconazole_K C17H12ClFN3OK 7.77 121.0449 101.0386 123.0241
Epoxiconazole_Na C17H12ClFN3ONa 7.77 121.0449 101.0386 123.0241
Epoxiconazole_NH4 C17H16ClFN4O 7.77 121.0449 101.0386 123.0241
Ethion (diethion)_h* C9H22O4P2S4 9.54 142.9390 170.9703 96.9513
Ethion (diethion)_k C9H21O4P2S4K 9.54 142.9390 170.9703 96.9513
Ethion (diethion)_Na C9H21O4P2S4Na 9.54 142.9390 170.9703 96.9513
Ethion (diethion)_nh4 C9H25NO4P2S4 9.54 142.9390 170.9703 96.9513
Ethofumesate_H C13H18O5S 6.78 121.0648 161.0597 241.0529 259.0635
Ethofumesate_K C13H17O5SK 6.78 121.0648 161.0597 241.0529 259.0635
Ethofumesate_Na C13H17O5SNa 6.78 121.0648 161.0597 241.0529 259.0635
Ethofumesate_NH4* C13H21NO5S 6.78 121.0648 161.0597 241.0529 259.0635
Etofenprox_H C25H28O3 10.8 177.1274 359.2006 135.0804
Etofenprox_K C25H27O3K 10.8 177.1274 359.2006 135.0804
Etofenprox_Na C25H27O3Na 10.8 177.1274 359.2006 135.0804
Etofenprox_NH4* C25H31NO3 10.8 177.1274 359.2006 135.0804
Fenamidone_H* C17H17N3OS 6.96 236.1182 92.0495 264.1131 165.0481
Fenamidone_K C17H16N3OSK 6.96 236.1182 92.0495 264.1131 165.0481
Fenamidone_Na C17H16N3OSNa 6.96 236.1182 92.0495 264.1131 165.0481
Fenamidone_NH4 C17H20N4OS 6.96 236.1182 92.0495 264.1131 165.0481
Fenazaquin_H* C20H22N2O 10.34 161.1325 147.0553
Fenazaquin_K C20H21N2OK 10.34 161.1325 147.0553
Fenazaquin_Na C20H21N2ONa 10.34 161.1325 147.0553
Fenazaquin_NH4 C20H25N3O 10.34 161.1325 147.0553
Fenbuconazole_H* C19H17ClN4 7.82 70.0400 125.0153
Fenbuconazole_K C19H16ClN4K 7.82 70.0400 125.0153
Fenbuconazole_Na C19H16ClN4Na 7.82 70.0400 125.0153
Fenbuconazole_NH4 C19H20ClN5 7.82 70.0400 125.0153
Fenhexamide_H* C14H17Cl2NO2 7.61 119.0865 97.1020
Fenhexamide_K C14H16Cl2NO2K 7.61 119.0865 97.1020
Fenhexamide_Na C14H16Cl2NO2Na 7.61 119.0865 97.1020
Fenhexamide_NH4 C14H20Cl2N2O2 7.61 119.0865 97.1020
Fenoxycarbe_H* C17H19NO4 7.94 88.0393 256.0968 116.0706
S15
Pesticides Raw formulae RT (min) F1 F2 F3 F4Fenoxycarbe_K C17H18NO4K 7.94 88.0393 256.0968 116.0706
Fenoxycarbe_Na C17H18NO4Na 7.94 88.0393 256.0968 116.0706
Fenoxycarbe_NH4 C17H22N2O4 7.94 88.0393 256.0968 116.0706
Fenpropathrin_H C22H23NO3 9.94 125.0966 181.0653 213.0916
Fenpropathrin_K C22H22NO3K 9.94 125.0966 181.0653 213.0916
Fenpropathrin_Na* C22H22NO3Na 9.94 125.0966 181.0653 213.0916
Fenpropathrin_NH4 C22H26N2O3 9.94 125.0966 181.0653 213.0916
Fenpropidine_H* C19H31N 6.54 147.1169
Fenpropidine_K C19H30NK 6.54 147.1169
Fenpropidine_Na C19H30NNa 6.54 147.1169
Fenpropidine_NH4 C19H34N2 6.54 147.1169
Fenpropimorph_H* C20H33NO 9.51 147.1168
Fenpropimorph_K C20H32NOK 9.51 147.1168
Fenpropimorph_Na C20H32NONa 9.51 147.1168
Fenpropimorph_NH4 C20H36N2O 9.51 147.1168
Fenpyroximate_H* C24H27N3O4 10.07 366.1454 135.0446 214.098 231.1002
Fenpyroximate_K C24H26N3O4K 10.07 366.1454 135.0446 214.098 231.1002
Fenpyroximate_Na C24H26N3O4Na 10.07 366.1454 135.0446 214.098 231.1002
Fenpyroximate_NH4 C24H30N4O4 10.07 366.1454 135.0446 214.098 231.1002
Fenthion_H* C10H15O3PS2 8.22 247.0016 169.0146 124.9826
Fenthion_K C10H14O3PS2K 8.22 247.0016 169.0146 124.9826
Fenthion_Na C10H14O3PS2Na 8.22 247.0016 169.0146 124.9826
Fenthion_NH4 C10H18NO3PS2 8.22 247.0016 169.0146 124.9826
Fenthion-sulfone_H* C10H15O5PS2 5.4 278.9915 124.9826 109.0055
Fenthion-sulfone_K C10H14O5PS2K 5.4 278.9915 124.9826 109.0055
Fenthion-sulfone_Na C10H14O5PS2Na 5.4 278.9915 124.9826 109.0055
Fenthion-sulfone_NH4 C10H19NO5PS2 5.4 278.9915 124.9826 109.0055
Fenthion-sulfoxide_H* C10H15O4PS2 5.14 279.9993 109.0055 127.0160
Fenthion-sulfoxide_K C10H14O4PS2K 5.14 279.9993 109.0055 127.0160
Fenthion-sulfoxide_Na C10H14O4PS2Na 5.14 279.9993 109.0055 127.0160
Fenthion-sulfoxide_NH4 C10H18NO4PS2 5.14 279.9993 109.0055 127.0160
Fenvalerate_H C25H22ClNO3 10.3 133.0839 177.1060
Fenvalerate_K C25H21ClNO3K 10.3 133.0839 177.1060
Fenvalerate_Na C25H21ClNO3Na 10.3 133.0839 177.1060
Fenvalerate_NH4* C25H25ClN2O3 10.3 133.0839 177.1060
Fipronil_H C12H4Cl2F6N4OS 7.99 367.9508
Fipronil_K C12H3Cl2F6N4OSK 7.99 367.9508
Fipronil_Na C12H3Cl2F6N4OSNa 7.99 367.9508
Fipronil_NH4* C12H7Cl2F6N5OS 7.99 367.9508
Flonicamide_H C9H6F3N3O 1.43 203.0427 174.0161 148.0369
Flonicamide_K C9H5F3N3OK 1.43 203.0427 174.0161 148.0369
Flonicamide_Na C9H5F3N3ONa 1.43 203.0427 174.0161 148.0369
Flonicamide_NH4* C9H9F3N4O 1.43 203.0427 174.0161 148.0369
Fluazifop-p-butyl_H* C19H20F3NO4 9.3 282.0742 328.0797 91.0559
S16
Pesticides Raw formulae RT (min) F1 F2 F3 F4Fluazifop-p-butyl_K C19H19F3NO4K 9.3 282.0742 328.0797 91.0559
Fluazifop-p-butyl_Na C19H19F3NO4Na 9.3 282.0742 328.0797 91.0559
Fluazifop-p-butyl_NH4 C19H23F3N2O4 9.3 282.0742 328.0797 91.0559
Flucytrinate_H* C26H23F2NO4 9.79 199.0929
Flucytrinate_K C26H22F2NO4K 9.79 199.0929
Flucytrinate_Na C26H22F2NO4Na 9.79 199.0929
Flucytrinate_NH4 C26H26F2N2O4 9.79 199.0929
Fludioxonil_H C12H6F2N2O2 6.89 229.0408
Fludioxonil_K C12H5F2N2O2K 6.89 229.0408
Fludioxonil_Na C12H5F2N2O2Na 6.89 229.0408
Fludioxonil_NH4* C12H9F2N3O2 6.89 229.0408
Flufenacet_H* C14H13F4N3O2S 7.68 152.0506 124.0557 194.0976
Flufenacet_K C14H12F4N3O2SK 7.68 152.0506 124.0557 194.0976
Flufenacet_Na C14H12F4N3O2SNa 7.68 152.0506 124.0557 194.0976
Flufenacet_NH4 C14H16F4N4O2S 7.68 152.0506 124.0557 194.0976
Flufenoxuron_H* C21H11ClF6N2O3 9.81 158.0417 141.0152 306.0309
Flufenoxuron_K C21H10ClF6N2O3K 9.81 158.0417 141.0152 306.0309
Flufenoxuron_Na C21H10ClF6N2O3Na 9.81 158.0417 141.0152 306.0309
Flufenoxuron_NH4 C21H14ClF6N3O3 9.81 158.0417 141.0152 306.0309
Flumioxazine_H* C19H15FN2O4 6.56 327.1140 299.0827
Flumioxazine_K C19H14FN2O4K 6.56 327.1140 299.0827
Flumioxazine_Na C19H14FN2O4Na 6.56 327.1140 299.0827
Flumioxazine_NH4 C19H18FN3O4 6.56 327.1140 299.0827
Fluopicolide_H* C14H8Cl3F3N2O 7.23 172.9568 174.9539
Fluopicolide_K C14H7Cl3F3N2OK 7.23 172.9568 174.9539
Fluopicolide_Na C14H7Cl3F3N2ONa 7.23 172.9568 174.9539
Fluopicolide_NH4 C14H11Cl3F3N3O 7.23 172.9568 174.9539
Fluopyram_H* C16H11ClF6N2O 7.54 208.0144 173.0218
Fluopyram_K C16H10ClF6N2OK 7.54 208.0144 173.0218
Fluopyram_Na C16H10ClF6N2ONa 7.54 208.0144 173.0218
Fluopyram_NH4 C16H14ClF6N3O 7.54 208.0144 173.0218
Fluoxastrobine_H* C21H16ClFN4O5 7.62 427.0604 367.0393 383.0342 188.0381
Fluoxastrobine_K C21H15ClFN4O5K 7.62 427.0604 367.0393 383.0342 188.0381
Fluoxastrobine_Na C21H15ClFN4O5Na 7.62 427.0604 367.0393 383.0342 188.0381
Fluoxastrobine_NH4 C21H19ClFN5O5 7.62 427.0604 367.0393 383.0342 188.0381
Flupyrsulfuron methyl_H* C15H14F3N5O7S 6.2 182.0561
Flupyrsulfuron methyl_K C15H13F3N5O7SK 6.2 182.0561
Flupyrsulfuron methyl_Na C15H13F3N5O7SNa 6.2 182.0561
Flupyrsulfuron methyl_NH4 C15H17F3N6O7S 6.2 182.0561
Flurochloridone_H* C12H10Cl2F3NO 7.4 292.0102 276.0398 240.0631
Flurochloridone_K C12H9Cl2F3NOK 7.4 292.0102 276.0398 240.0631
Flurochloridone_Na C12H9Cl2F3NONa 7.4 292.0102 276.0398 240.0631
Flurochloridone_NH4 C12H13Cl2F3N2O 7.4 292.0102 276.0398 240.0631
Fluroxypyr_H* C7H5Cl2FN2O3 2.55 180.9730 208.9679
S17
Pesticides Raw formulae RT (min) F1 F2 F3 F4Fluroxypyr_K C7H4Cl2FN2O3K 2.55 180.9730 208.9679
Fluroxypyr_Na C7H4Cl2FN2O3Na 2.55 180.9730 208.9679
Fluroxypyr_NH4 C7H8Cl2FN3O3 2.55 180.9730 208.9679
Flurtamone_H* C18H14F3NO2 6.84 247.0754 275.0678 303.0627 105.0330
Flurtamone_K C18H13F3NO2K 6.84 247.0754 275.0678 303.0627 105.0330
Flurtamone_Na C18H13F3NO2Na 6.84 247.0754 275.0678 303.0627 105.0330
Flurtamone_NH4 C18H17F3N2O2 6.84 247.0754 275.0678 303.0627 105.0330
Flusilazole_H* C16H15F2N3Si 7.93 247.0749 219.0436
Flusilazole_K C16H14F2N3SiK 7.93 247.0749 219.0436
Flusilazole_Na C16H14F2N3SiNa 7.93 247.0749 219.0436
Flusilazole_NH4 C16H18F2N4Si 7.93 247.0749 219.0436
Flutolanil_H* C17H16F3NO2 7.19 262.0674 242.0611 282.0736 173.0209
Flutolanil_K C17H15F3NO2K 7.19 262.0674 242.0611 282.0736 173.0209
Flutolanil_Na C17H15F3NO2Na 7.19 262.0674 242.0611 282.0736 173.0209
Flutolanil_NH4 C17H19F3N2O2 7.19 262.0674 242.0611 282.0736 173.0209
Flutriafol_H* C16H13F2N3O 5.86 70.0400 123.0241 233.0773
Flutriafol_K C16H12F2N3OK 5.86 70.0400 123.0241 233.0773
Flutriafol_Na C16H12F2N3ONa 5.86 70.0400 123.0241 233.0773
Flutriafol_NH4 C16H17F2N4O 5.86 70.0400 123.0241 233.0773
Foramsulfuron_H* C17H20N6O7S 5.24 182.0561 255.0435
Foramsulfuron_K C17H19N6O7SK 5.24 182.0561 255.0435
Foramsulfuron_Na C17H19N6O7SNa 5.24 182.0561 255.0435
Foramsulfuron_NH4 C17H23N7O7S 5.24 182.0561 255.0435
Formothion_H* C6H12NO4PS2 4.06 124.9821 170.9698 156.9541
Formothion_K C6H11NO4PS2K 4.06 124.9821 170.9698 156.9541
Formothion_Na C6H11NO4PS2Na 4.06 124.9821 170.9698 156.9541
Formothion_NH4 C6H15N2O4PS2 4.06 124.9821 170.9698 156.9541
Fosthiazate_H* C9H18NO3PS2 5.6 104.0167 227.9913 199.9600
Fosthiazate_K C9H17NO3PS2K 5.6 104.0167 227.9913 199.9600
Fosthiazate_Na C9H17NO3PS2Na 5.6 104.0167 227.9913 199.9600
Fosthiazate_NH4 C9H21N2O3PS2 5.6 104.0167 227.9913 199.9600
Heptenophos_H* C9H12ClO4P 6.15 125.0153
Heptenophos_K C9H11ClO4PK 6.15 125.0153
Heptenophos_Na C9H11ClO4PNa 6.15 125.0153
Heptenophos_NH4 C9H15ClNO4P 6.15 125.0153
Hexaconazole_H* C14H17Cl2N3O 8.41 70.0400 158.9763
Hexaconazole_K C14H16Cl2N3OK 8.41 70.0400 158.9763
Hexaconazole_Na C14H16Cl2N3ONa 8.41 70.0400 158.9763
Hexaconazole_NH4 C14H20Cl2N4O 8.41 70.0400 158.9763
Hexythiazox_H* C17H21ClN2O2S 9.7 228.0244 168.0575 194.0367
Hexythiazox_K C17H20ClN2O2SK 9.7 228.0244 168.0575 194.0367
Hexythiazox_Na C17H20ClN2O2SNa 9.7 228.0244 168.0575 194.0367
Hexythiazox_NH4 C17H24ClN3O2S 9.7 228.0244 168.0575 194.0367
Imazalil_H* C14H14Cl2N2O 7.2 158.9768 200.9874 98.9846
S18
Pesticides Raw formulae RT (min) F1 F2 F3 F4Imazalil_K C14H13Cl2N2OK 7.2 158.9768 200.9874 98.9846
Imazalil_Na C14H13Cl2N2ONa 7.2 158.9768 200.9874 98.9846
Imazalil_NH4 C14H17Cl2N3O 7.2 158.9768 200.9874 98.9846
Imazamox_H* C15H19N3O4 1.85 288.1343 193.0608
Imazamox_K C15H18N3O4K 1.85 288.1343 193.0608
Imazamox_Na C15H18N3O4Na 1.85 288.1343 193.0608
Imazamox_NH4 C15H22N4O4 1.85 288.1343 193.0608
Imidaclopride_H* C9H10ClN5O2 2.08 209.0589 175.0978
Imidaclopride_K C9H9ClN5O2K 2.08 209.0589 175.0978
Imidaclopride_Na C9H9ClN5O2Na 2.08 209.0589 175.0978
Imidaclopride_NH4 C9H13ClN6O2 2.08 209.0589 175.0978
Indoxacarbe_H* C22H17ClF3N3O7 8.85 218.0423 249.0425 293.0324
Indoxacarbe_K C22H16ClF3N3O7K 8.85 218.0423 249.0425 293.0324
Indoxacarbe_Na C22H16ClF3N3O7Na 8.85 218.0423 249.0425 293.0324
Indoxacarbe_NH4 C22H20ClF3N4O7 8.85 218.0423 249.0425 293.0324
Iodosulfuron methyl_H* C14H14IN5O6S 5.18 167.0564
Iodosulfuron methyl_K C14H13IN5O6SK 5.18 167.0564
Iodosulfuron methyl_Na C14H13IN5O6SNa 5.18 167.0564
Iodosulfuron methyl_NH4 C14H17IN6O6S 5.18 167.0564
Iprodione_H* C13H13Cl2N3O3 7.9 244.9879
Iprodione_K C13H12Cl2N3O3K 7.9 244.9879
Iprodione_Na* C13H12Cl2N3O3Na 7.9 244.9879
Iprodione_NH4 C13H17Cl2N4O3 7.9 244.9879
Iprovalicarbe_H* C18H28N2O3 7.64 119.0856 116.0708 203.1391 119.0855
Iprovalicarbe_K C18H27N2O3K 7.64 119.0856 116.0708 203.1391 119.0855
Iprovalicarbe_Na C18H27N2O3Na 7.64 119.0856 116.0708 203.1391 119.0855
Iprovalicarbe_NH4 C18H31N3O3 7.64 119.0856 116.0708 203.1391 119.0855
Isoproturon_H* C12H18N2O 5.96 72.0444 134.0962 165.1018
Isoproturon_K C12H17N2OK 5.96 72.0444 134.0962 165.1018
Isoproturon_Na C12H17N2ONa 5.96 72.0444 134.0962 165.1018
Isoproturon_NH4 C12H21N3O 5.96 72.0444 134.0962 165.1018
Isoxaben_H* C18H24N2O4 7.17 165.0547 150.0312
Isoxaben_K C18H23N2O4K 7.17 165.0547 150.0312
Isoxaben_Na C18H23N2O4Na 7.17 165.0547 150.0312
Isoxaben_NH4 C18H27N3O4 7.17 165.0547 150.0312
Kresoxim methyl_H* C18H19NO4 8.13 222.0914 116.0495 131.0730
Kresoxim methyl_K C18H18NO4K 8.13 222.0914 116.0495 131.0730
Kresoxim methyl_Na C18H18NO4Na 8.13 222.0914 116.0495 131.0730
Kresoxim methyl_NH4 C18H22N2O4 8.13 222.0914 116.0495 131.0730
Lenacil_H* C13H18N2O2 5.98 153.0667 136.0407
Lenacil_K C13H17N2O2K 5.98 153.0667 136.0407
Lenacil_Na C13H17N2O2Na 5.98 153.0667 136.0407
Lenacil_NH4 C13H21N3O2 5.98 153.0667 136.0407
Linuron_H* C9H10Cl2N2O2 6.7 159.9715 182.0241 216.9930
S19
Pesticides Raw formulae RT (min) F1 F2 F3 F4Linuron_K C9H9Cl2N2O2K 6.7 159.9715 182.0241 216.9930
Linuron_Na C9H9Cl2N2O2Na 6.7 159.9715 182.0241 216.9930
Linuron_NH4 C9H14Cl2N3O2 6.7 159.9715 182.0241 216.9930
Lufenuron_H* C17H9Cl2F8N2O3 9.57 158.0417 141.0152
Lufenuron_K C17H8Cl2F8N2O3K 9.57 158.0417 141.0152
Lufenuron_Na C17H8Cl2F8N2O3Na 9.57 158.0417 141.0152
Lufenuron_NH4 C17H11Cl2F8N3O3 9.57 158.0417 141.0152
Malaoxon_H* C10H19O7PS 5.03 99.0077 127.0390 142.9950
Malaoxon_K C10H18O7PSK 5.03 99.0077 127.0390 142.9950
Malaoxon_Na C10H18O7PSNa 5.03 99.0077 127.0390 142.9950
Malaoxon_NH4 C10H22NO7PS 5.03 99.0077 127.0390 142.9950
Malathion_H* C10H19O6PS2 7.24 99.0077 127.0390 210.9647 142.9950
Malathion_K C10H18O6PS2K 7.24 99.0077 127.0390 210.9647 142.9950
Malathion_Na C10H18O6PS2Na 7.24 99.0077 127.0390 210.9647 142.9950
Malathion_NH4 C10H22NO6PS2 7.24 99.0077 127.0390 210.9647 142.9950
Mandipropamid_H* C23H22ClNO4 7.13 328.1099 356.1048 204.102 125.0153
Mandipropamid_K C23H21ClNO4K 7.13 328.1099 356.1048 204.102 125.0153
Mandipropamid_Na C23H21ClNO4Na 7.13 328.1099 356.1048 204.102 125.0153
Mandipropamid_NH4 C23H25ClN2O4 7.13 328.1099 356.1048 204.102 125.0153
Mepanipyrim_H* C14H13N3 7.53 106.0652 77.0386
Mepanipyrim_K C14H12N3K 7.53 106.0652 77.0386
Mepanipyrim_Na C14H12N3Na 7.53 106.0652 77.0386
Mepanipyrim_NH4 C14H16N4 7.53 106.0652 77.0386
Mesosulfuron methyl _H* C17H21N5O9S2 5.74 182.0561 306.0101
Mesosulfuron methyl _K C17H20N5O9S2K 5.74 182.0561 306.0101
Mesosulfuron methyl _Na C17H20N5O9S2Na 5.74 182.0561 306.0101
Mesosulfuron methyl _NH4 C17H24N6O9S2 5.74 182.0561 306.0101
Mesotrione_H* C14H13NO7S 1.4 227.9962 104.0131 293.0478 214.0625
Mesotrione_K C14H12NO7SK 1.4 227.9962 104.0131 293.0478 214.0625
Mesotrione_Na C14H12NO7SNa 1.4 227.9962 104.0131 293.0478 214.0625
Mesotrione_NH4 C14H16N2O7S 1.4 227.9962 104.0131 293.0478 214.0625
Metalaxyl_H* C15H21NO4 6.18 192.1388 160.1126 220.1338
Metalaxyl_K C15H20NO4K 6.18 192.1388 160.1126 220.1338
Metalaxyl_Na C15H20NO4Na 6.18 192.1388 160.1126 220.1338
Metalaxyl_NH4 C15H24N2O4 6.18 192.1388 160.1126 220.1338
Metamitron_H* C10H10N4O 2.6 175.0979 104.0495 77.0386
Metamitron_K C10H9N4OK 2.6 175.0979 104.0495 77.0386
Metamitron_Na C10H9N4ONa 2.6 175.0979 104.0495 77.0386
Metamitron_NH4 C10H13N24O 2.6 175.0979 104.0495 77.0386
Metazachlore_H* C14H16ClN3O 6.03 134.0962 210.0681 105.0699
Metazachlore_K C14H15ClN3OK 6.03 134.0962 210.0681 105.0699
Metazachlore_Na C14H15ClN3ONa 6.03 134.0962 210.0681 105.0699
Metazachlore_NH4 C14H19ClN4O 6.03 134.0962 210.0681 105.0699
Metconazole_H* C17H22ClN3O 8.52 163.0630 198.0818
S20
Pesticides Raw formulae RT (min) F1 F2 F3 F4Metconazole_K C17H21ClN3OK 8.52 163.0630 198.0818
Metconazole_Na C17H21ClN3ONa 8.52 163.0630 198.0818
Metconazole_NH4 C17H21ClN3O 8.52 163.0630 198.0818
Methamidophos_H* C2H8NO2PS 0.8 94.0053 124.9821
Methamidophos_K C2H7NO2PSK 0.8 94.0053 124.9821
Methamidophos_Na C2H7NO2PSNa 0.8 94.0053 124.9821
Methamidophos_NH4 C2H11N2O2PS 0.8 94.0053 124.9821
Methidathion_H* C6H11N2O4PS3 6.3 85.0402 145.0072 58.0293
Methidathion_K C6H10N2O4PS3K 6.3 85.0402 145.0072 58.0293
Methidathion_Na C6H10N2O4PS3Na 6.3 85.0402 145.0072 58.0293
Methidathion_NH4 C6H14N3O4PS3 6.3 85.0402 145.0072 58.0293
Methiocarbe sulfone_H C11H15NO4S 2.97 122.0734 107.0508
Methiocarbe sulfone_K C11H14NO4SK 2.97 122.0734 107.0508
Methiocarbe sulfone_Na C11H14NO4SNa 2.97 122.0734 107.0508
Methiocarbe sulfone_NH4* C11H18N2O4S 2.97 122.0734 107.0508
Methiocarbe sulfoxide_H* C11H15NO3S 2.45 185.0631 122.0727 170.0398
Methiocarbe sulfoxide_K C11H14NO3SK 2.45 185.0631 122.0727 170.0398
Methiocarbe sulfoxide_Na C11H14NO3SNa 2.45 185.0631 122.0727 170.0398
Methiocarbe sulfoxide_NH4 C11H18N2O3S 2.45 185.0631 122.0727 170.0398
Methiocarbe_H* C11H15NO2S 6.81 121.0648 169.0682
Methiocarbe_K C11H14NO2SK 6.81 121.0648 169.0682
Methiocarbe_Na C11H14NO2SNa 6.81 121.0648 169.0682
Methiocarbe_NH4 C11H18N2O2S 6.81 121.0648 169.0682
Methomyl_H* C5H10N2O2S 1.37 88.0216 106.0321 72.9981
Methomyl_K C5H9N2O2SK 1.37 88.0216 106.0321 72.9981
Methomyl_Na C5H9N2O2SNa 1.37 88.0216 106.0321 72.9981
Methomyl_NH4 C5H18N3O2S 1.37 88.0216 106.0321 72.9981
Metobromuron_H* C9H11BrN2O2 5.65 169.9600
Metobromuron_K C9H10BrN2O2K 5.65 169.9600
Metobromuron_Na C9H10BrN2O2Na 5.65 169.9600
Metobromuron_NH4 C9H14BrN3O2 5.65 169.9600
Metolachlore_H* C15H22ClNO2 7.92 252.1150 176.1434
Metolachlore_K C15H21ClNO2K 7.92 252.1150 176.1434
Metolachlore_Na C15H21ClNO2Na 7.92 252.1150 176.1434
Metolachlore_NH4 C15H25ClN2O2 7.92 252.1150 176.1434
Metrafenone_H* C19H21BrO5 8.72 209.0808 226.9702 166.0625
Metrafenone_K C19H20BrO5K 8.72 209.0808 226.9702 166.0625
Metrafenone_Na C19H20BrO5Na 8.72 209.0808 226.9702 166.0625
Metrafenone_NH4 C19H24BrNO5 8.72 209.0808 226.9702 166.0625
Metribuzine_H* C8H14N4OS 4.7 84.0808
Metribuzine_K C8H13N4OSK 4.7 84.0808
Metribuzine_Na C8H13N4OSNa 4.7 84.0808
Metribuzine_NH4 C8H17N5OS 4.7 84.0808
Metsulfuron méthyl_H* C14H15N5O6S 3.97 167.0564 199.0060
S21
Pesticides Raw formulae RT (min) F1 F2 F3 F4Metsulfuron méthyl_K C14H14N5O6SK 3.97 167.0564 199.0060
Metsulfuron méthyl_Na C14H14N5O6SNa 3.97 167.0564 199.0060
Metsulfuron méthyl_NH4 C14H18N6O6S 3.97 167.0564 199.0060
Mevinphos -1_H* C7H13O6P 2.64 127.0155 193.0261 67.0179
Mevinphos -1_K C7H12O6PK 2.64 127.0155 193.0261 67.0179
Mevinphos -1_Na C7H12O6PNa 2.64 127.0155 193.0261 67.0179
Mevinphos -1_NH4 C7H16NO6P 2.64 127.0155 193.0261 67.0179
Mevinphos -2_H* C7H13O6P 3.42 127.0155 193.0261 67.0179
Mevinphos -2_K C7H12O6PK 3.42 127.0155 193.0261 67.0179
Mevinphos -2_Na C7H12O6PNa 3.42 127.0155 193.0261 67.0179
Mevinphos -2_NH4 C7H16NO6P 3.42 127.0155 193.0261 67.0179
Myclobutanil_H* C15H17ClN4 7.28 70.0400 125.0153
Myclobutanil_K C15H16ClN4K 7.28 70.0400 125.0153
Myclobutanil_Na C15H16ClN4Na 7.28 70.0400 125.0153
Myclobutanil_NH4 C15H20ClN5 7.28 70.0400 125.0153
Napropamide_H* C17H21NO2 7.75 171.0805 129.1149 199.0754
Napropamide_K C17H20NO2K 7.75 171.0805 129.1149 199.0754
Napropamide_Na C17H20NO2Na 7.75 171.0805 129.1149 199.0754
Napropamide_NH4 C17H24N2O2 7.75 171.0805 129.1149 199.0754
Nicosulfuron_H* C15H18N6O6S 4.3 182.0561 213.0329 106.0288
Nicosulfuron_K C15H17N6O6SK 4.3 182.0561 213.0329 106.0288
Nicosulfuron_Na C15H17N6O6SNa 4.3 182.0561 213.0329 106.0288
Nicosulfuron_NH4 C15H21N7O6S 4.3 182.0561 213.0329 106.0288
Nuarimol_H* C17H12ClFN2O 6.81 81.0448
Nuarimol_K C17H11ClFN2OK 6.81 81.0448
Nuarimol_Na C17H11ClFN2ONa 6.81 81.0448
Nuarimol_NH4 C17H14ClFN3O 6.81 81.0448
Omethoate_H* C5H12NO4PS 0.89 124.9826 109.0055 154.9932
Omethoate_K C5H11NO4PSK 0.89 124.9826 109.0055 154.9932
Omethoate_Na C5H11NO4PSNa 0.89 124.9826 109.0055 154.9932
Omethoate_NH4 C5H15N2O4PS 0.89 124.9826 109.0055 154.9932
Oryzalin_H* C12H18N4O6S 7.66 242.1437 200.0962
Oryzalin_K C12H17N4O6SK 7.66 242.1437 200.0962
Oryzalin_Na C12H17N4O6SNa 7.66 242.1437 200.0962
Oryzalin_NH4 C12H21N5O6S 7.66 242.1437 200.0962
Oxadixyl_H* C14H18N2O4 4.2 132.0808 219.1129 133.0886
Oxadixyl_K C14H17N2O4K 4.2 132.0808 219.1129 133.0886
Oxadixyl_Na C14H17N2O4Na 4.2 132.0808 219.1129 133.0886
Oxadixyl_NH4 C14H21N3O4 4.2 132.0808 219.1129 133.0886
Oxamyl_H C7H13N3O3S 1.08 72.0444
Oxamyl_K C7H12N3O3SK 1.08 72.0444
Oxamyl_Na C7H12N3O3SNa 1.08 72.0444
Oxamyl_NH4* C7H16N4O3S 1.08 72.0444
Paclobutrazole_H* C15H20ClN3O 7.16 125.0153 70.0400
S22
Pesticides Raw formulae RT (min) F1 F2 F3 F4Paclobutrazole_K C15H19ClN3OK 7.16 125.0153 70.0400
Paclobutrazole_Na C15H19ClN3ONa 7.16 125.0153 70.0400
Paclobutrazole_NH4 C15H23ClN4O 7.16 125.0153 70.0400
Paraoxon-methyl_H* C8H10NO6P 4.03 202.0395 109.0055 127.016
Paraoxon-methyl_K C8H9NO6PK 4.03 202.0395 109.0055 127.016
Paraoxon-methyl_Na C8H9NO6PNa 4.03 202.0395 109.0055 127.016
Paraoxon-methyl_NH4 C8H13N2O6P 4.03 202.0395 109.0055 127.016
Parathion ethyl_H* C10H14NO5PS 8.02 235.9778
Parathion ethyl_K C10H13NO5PSK 8.02 235.9778
Parathion ethyl_Na C10H13NO5PSNa 8.02 235.9778
Parathion ethyl_NH4 C10H17N2O5PS 8.02 235.9778
Penconazole_H* C13H15Cl2N3 8.16 172.9920 158.9763
Penconazole_K C13H14Cl2N3K 8.16 172.9920 158.9763
Penconazole_Na C13H14Cl2N3Na 8.16 172.9920 158.9763
Penconazole_NH4 C13H18Cl2N4 8.16 172.9920 158.9763
Pencycuron_H* C19H21ClN2O 8.73 125.0153
Pencycuron_K C19H20ClN2OK 8.73 125.0153
Pencycuron_Na C19H20ClN2ONa 8.73 125.0153
Pencycuron_NH4 C19H24ClN3O 8.73 125.0153
Pendimethalin_H* C13H19N3O4 9.7 212.0671 194.0566 148.0637
Pendimethalin_K C13H18N3O4K 9.7 212.0671 194.0566 148.0637
Pendimethalin_Na C13H18N3O4Na 9.7 212.0671 194.0566 148.0637
Pendimethalin_NH4 C13H22N4O4 9.7 212.0671 194.0566 148.0637
Penoxsulame_H* C16H14F5N5O5S 5.26 195.0756
Penoxsulame_K C16H13F5N5O5SK 5.26 195.0756
Penoxsulame_Na C16H13F5N5O5SNa 5.26 195.0756
Penoxsulame_NH4 C16H17F5N6O5S 5.26 195.0756
Permethrin-iso1_H C21H20Cl2O3 10.51 183.0810 168.0575
Permethrin-iso1_K C21H19Cl2O3K 10.51 183.0810 168.0575
Permethrin-iso1_Na* C21H19Cl2O3Na 10.51 183.0810 168.0575
Permethrin-iso1_NH4 C21H23Cl2NO3 10.51 183.0810 168.0575
Permethrin-iso2_H C21H20Cl2O3 10.68 183.0810 168.0575
Permethrin-iso2_K C21H19Cl2O3K 10.68 183.0810 168.0575
Permethrin-iso2_Na C21H19Cl2O3Na 10.68 183.0810 168.0575
Permethrin-iso2_NH4* C21H23Cl2NO3 10.68 183.0810 168.0575
Phenmedipham_H C16H16N2O4 6.48 136.0393 168.0655 108.0444
Phenmedipham_K C16H15N2O4K 6.48 136.0393 168.0655 108.0444
Phenmedipham_Na C16H15N2O4Na 6.48 136.0393 168.0655 108.0444
Phenmedipham_NH4* C16H19N3O4 6.48 136.0393 168.0655 108.0444
Phentoate_H* C12H17O4PS2 8.09 124.9832 135.0547 107.506
Phentoate_K C12H16O4PS2K 8.09 124.9832 135.0547 107.506
Phentoate_Na C12H16O4PS2Na 8.09 124.9832 135.0547 107.506
Phentoate_NH4 C12H20NO4PS2 8.09 124.9832 135.0547 107.506
Phosalone_H* C12H15ClNO4PS2 8.6 182.0003 110.9997
S23
Pesticides Raw formulae RT (min) F1 F2 F3 F4Phosalone_K C12H14ClNO4PS2K 8.6 182.0003 110.9997
Phosalone_Na C12H14ClNO4PS2Na 8.6 182.0003 110.9997
Phosalone_NH4 C12H18ClN2O4PS2 8.6 182.0003 110.9997
Phosmet_H* C11H12NO4PS2 6.57 160.0399 133.029 105.034
Phosmet_K C11H11NO4PS2K 6.57 160.0399 133.029 105.034
Phosmet_Na C11H11NO4PS2Na 6.57 160.0399 133.029 105.034
Phosmet_NH4 C11H15N2O4PS2 6.57 160.0399 133.029 105.034
Picolinafen_H* C19H12F4N2O2 9.35 238.0475 359.0803
Picolinafen_K C19H11F4N2O2K 9.35 238.0475 359.0803
Picolinafen_Na C19H11F4N2O2Na 9.35 238.0475 359.0803
Picolinafen_NH4 C19H15F4N3O2 9.35 238.0475 359.0803
Picoxystrobine_H* C18H16F3NO4 7.99 145.0648 115.0543 205.0860
Picoxystrobine_K C18H15F3NO4K 7.99 145.0648 115.0543 205.0860
Picoxystrobine_Na C18H15F3NO4Na 7.99 145.0648 115.0543 205.0860
Picoxystrobine_NH4 C18H19F3N2O4 7.99 145.0648 115.0543 205.0860
Piperonyl butoxide_H C19H30O5 9.56 177.0916 119.0861 149.0603
Piperonyl butoxide_K C19H29O5K 9.56 177.0916 119.0861 149.0603
Piperonyl butoxide_Na C19H29O5Na 9.56 177.0916 119.0861 149.0603
Piperonyl butoxide_NH4* C19H33NO5 9.56 177.0916 119.0861 149.0603
Pirimicarbe desmethyl_H* C10H16N4O2 3.9 72.0444 168.1131
Pirimicarbe desmethyl_K C10H15N4O2K 3.9 72.0444 168.1131
Pirimicarbe desmethyl_Na C10H15N4O2Na 3.9 72.0444 168.1131
Pirimicarbe desmethyl_NH4 C10H19N5O2 3.9 72.0444 168.1131
Pirimicarbe_H* C11H18N4O2 5.71 72.0444 182.1288 167.1054
Pirimicarbe_K C11H17N4O2K 5.71 72.0444 182.1288 167.1054
Pirimicarbe_Na C11H17N4O2Na 5.71 72.0444 182.1288 167.1054
Pirimicarbe_NH4 C11H21N5O2 5.71 72.0444 182.1288 167.1054
Pirimiphos-methyl_H* C11H20N3O3PS 8.66 164.1188 108.0562 124.9826 278.0723
Pirimiphos-methyl_K C11H19N3O3PSK 8.66 164.1188 108.0562 124.9826 278.0723
Pirimiphos-methyl_Na C11H19N3O3PSNa 8.66 164.1188 108.0562 124.9826 278.0723
Pirimiphos-methyl_NH4 C11H23N4O3PS 8.66 164.1188 108.0562 124.9826 278.0723
Prochloraz_H* C15H16Cl3N3O2 8.57 308.0012 265.9542 70.0293 180.1132
Prochloraz_K C15H15Cl3N3O2K 8.57 308.0012 265.9542 70.0293 180.1132
Prochloraz_Na C15H15Cl3N3O2Na 8.57 308.0012 265.9542 70.0293 180.1132
Prochloraz_NH4 C15H19Cl3N4O2 8.57 308.0012 265.9542 70.0293 180.1132
Profenofos_H* C11H15BrClO3PS 9.19 302.8647 284.8542 96.9513
Profenofos_K C11H14BrClO3PSK 9.19 302.8647 284.8542 96.9513
Profenofos_Na C11H14BrClO3PSNa 9.19 302.8647 284.8542 96.9513
Profenofos_NH4 C11H18BrClNO3PS 9.19 302.8647 284.8542 96.9513
Prometryn_H* C10H19N5S 7.62 158.0495 200.0965
Prometryn_K C10H18N5SK 7.62 158.0495 200.0965
Prometryn_Na C10H18N5SNa 7.62 158.0495 200.0965
Prometryn_NH4 C10H22N6S 7.62 158.0495 200.0965
Propachlore_H* C11H14ClNO 6.02 170.0368 94.0652 152.0262
S24
Pesticides Raw formulae RT (min) F1 F2 F3 F4Propachlore_K C11H13ClNOK 6.02 170.0368 94.0652 152.0262
Propachlore_Na C11H13ClNONa 6.02 170.0368 94.0652 152.0262
Propachlore_NH4 C11H17ClN2O 6.02 170.0368 94.0652 152.0262
Propamocarbe_H* C9H20N2O2 0.98 102.0550 144.1020 74.0237
Propamocarbe_K C9H19N2O2K 0.98 102.0550 144.1020 74.0237
Propamocarbe_Na C9H19N2O2Na 0.98 102.0550 144.1020 74.0237
Propamocarbe_NH4 C9H23N3O2 0.98 102.0550 144.1020 74.0237
Propargite_H C19H26O4S 9.86 175.1123 107.0497 231.1749 81.0704
Propargite_K C19H25O4SK 9.86 175.1123 107.0497 231.1749 81.0704
Propargite_Na C19H25O4SNa 9.86 175.1123 107.0497 231.1749 81.0704
Propargite_NH4* C19H29NO4S 9.86 175.1123 107.0497 231.1749 81.0704
Propiconazole_H* C15H17Cl2N3O2 8.37 158.9763 69.0699
Propiconazole_K C15H16Cl2N3O2K 8.37 158.9763 69.0699
Propiconazole_Na C15H16Cl2N3O2Na 8.37 158.9763 69.0699
Propiconazole_NH4 C15H20Cl2N4O2 8.37 158.9763 69.0699
Propizamide_H* C12H11Cl2NO 7.17 172.9561 189.9826 144.9612
Propizamide_K C12H10Cl2NOK 7.17 172.9561 189.9826 144.9612
Propizamide_Na C12H10Cl2NONa 7.17 172.9561 189.9826 144.9612
Propizamide_NH4 C12H14Cl2N2O 7.17 172.9561 189.9826 144.9612
Propoxycarbazone_H* C15H18N4O7S 3.21 199.0066 116.0455 180.0743
Propoxycarbazone_K C15H17N4O7SK 3.21 199.0066 116.0455 180.0743
Propoxycarbazone_Na C15H17N4O7SNa 3.21 199.0066 116.0455 180.0743
Propoxycarbazone_NH4 C15H21N5O7S 3.21 199.0066 116.0455 180.0743
Propyzamide_H* C12H11Cl2NO 7.16 189.9821 172.9556
Propyzamide_K C12H10Cl2NOK 7.16 189.9821 172.9556
Propyzamide_Na C12H10Cl2NONa 7.16 189.9821 172.9556
Propyzamide_NH4 C12H14Cl2N2O 7.16 189.9821 172.9556
Prosulfocarb_H* C14H21NOS 9.1 91.0543 128.1070
Prosulfocarb_K C14H20NOSK 9.1 91.0543 128.1070
Prosulfocarb_Na C14H20NOSNa 9.1 91.0543 128.1070
Prosulfocarb_NH4 C14H24N2OS 9.1 91.0543 128.1070
Prosulfuron_H* C15H16F3N5O4S 6.02 167.0566 141.0773
Prosulfuron_K C15H15F3N5O4SK 6.02 167.0566 141.0773
Prosulfuron_Na C15H15F3N5O4SNa 6.02 167.0566 141.0773
Prosulfuron_NH4 C15H19F3N6O4S 6.02 167.0566 141.0773
Prothioconazole-desthio_H* C14H15Cl2N3O 7.81 125.0173 148.1122 133.0894
Prothioconazole-desthio_K C14H14Cl2N3OK 7.81 125.0173 148.1122 133.0894
Prothioconazole-desthio_Na C14H14Cl2N3ONa 7.81 125.0173 148.1122 133.0894
Prothioconazole-desthio_NH4 C14H18Cl2N4O 7.81 125.0173 148.1122 133.0894
Pymetrozine_H* C10H11N5O 1.3 105.0448 79.0417
Pymetrozine_K C10H10N5OK 1.3 105.0448 79.0417
Pymetrozine_Na C10H10N5ONa 1.3 105.0448 79.0417
Pymetrozine_NH4 C10H14N6O 1.3 105.0448 79.0417
Pyraclostrobin_H* C19H18ClN3O4 8.52 163.0633 194.0817 133.0528
S25
Pesticides Raw formulae RT (min) F1 F2 F3 F4Pyraclostrobin_K C19H17ClN3O4K 8.52 163.0633 194.0817 133.0528
Pyraclostrobin_Na C19H17ClN3O4Na 8.52 163.0633 194.0817 133.0528
Pyraclostrobin_NH4 C19H21ClN4O4 8.52 163.0633 194.0817 133.0528
Pyridaben_H* C19H25ClN2OS 10.34 147.1168 309.0823
Pyridaben_K C19H24ClN2OSK 10.34 147.1168 309.0823
Pyridaben_Na C19H24ClN2OSNa 10.34 147.1168 309.0823
Pyridaben_NH4 C19H28ClN3OS 10.34 147.1168 309.0823
Pyridate_H* C19H23ClN2O2S 10.61 207.0320
Pyridate_K C19H22ClN2O2SK 10.61 207.0320
Pyridate_Na C19H22ClN2O2SNa 10.61 207.0320
Pyridate_NH4 C19H26ClN3O2S 10.61 207.0320
Pyrimethanil_H* C12H13N3 6.81 200.1182 107.0609 82.0657
Pyrimethanil_K C12H12N3K 6.81 200.1182 107.0609 82.0657
Pyrimethanil_Na C12H12N3Na 6.81 200.1182 107.0609 82.0657
Pyrimethanil_NH4 C12H16N4 6.81 200.1182 107.0609 82.0657
Pyriproxyfen_H* C20H19NO3 9.53 96.0449 185.0603 227.1072
Pyriproxyfen_K C20H18NO3K 9.53 96.0449 185.0603 227.1072
Pyriproxyfen_Na C20H18NO3Na 9.53 96.0449 185.0603 227.1072
Pyriproxyfen_NH4 C20H22N2O3 9.53 96.0449 185.0603 227.1072
Quinoxyfen_H* C15H8Cl2FNO 9.61 272.0273 196.9794
Quinoxyfen_K C15H7Cl2FNOK 9.61 272.0273 196.9794
Quinoxyfen_Na C15H7Cl2FNONa 9.61 272.0273 196.9794
Quinoxyfen_NH4 C15H11Cl2FN2O 9.61 272.0273 196.9794
Rimsulfuron_H* C14H17N5O7S2 4.75 182.0561 298.9778 233.989
Rimsulfuron_K C14H16N5O7S2K 4.75 182.0561 298.9778 233.989
Rimsulfuron_Na C14H16N5O7S2Na 4.75 182.0561 298.9778 233.989
Rimsulfuron_NH4 C14H20N6O7S2 4.75 182.0561 298.9778 233.989
Scopolamine_H* C17H21NO4 1.1 138.0922 156.1021 121.0655
Scopolamine_K C17H20NO4K 1.1 138.0922 156.1021 121.0655
Scopolamine_Na C17H20NO4Na 1.1 138.0922 156.1021 121.0655
Scopolamine_NH4 C17H24N2O4 1.1 138.0922 156.1021 121.0655
Spiromesifen_H C23H30O4 9.92 273.1485 255.1380
Spiromesifen_K C23H29O4K 9.92 273.1485 255.1380
Spiromesifen_Na* C23H29O4Na 9.92 273.1485 255.1380
Spiromesifen_NH4 C23H34NO4 9.92 273.1485 255.1380
Spirotetramat_H* C21H27NO5 7.68 302.1751 270.1489 330.2064
Spirotetramat_K C21H26NO5K 7.68 302.1751 270.1489 330.2064
Spirotetramat_Na C21H26NO5Na 7.68 302.1751 270.1489 330.2064
Spirotetramat_NH4 C21H30N2O5 7.68 302.1751 270.1489 330.2064
Spiroxamine_H* C18H35NO2 7.15 144.1383 100.1121
Spiroxamine_K C18H34NO2K 7.15 144.1383 100.1121
Spiroxamine_Na C18H34NO2Na 7.15 144.1383 100.1121
Spiroxamine_NH4 C18H38N2O2 7.15 144.1383 100.1121
Sulcotrione_H* C14H13ClO5S 2.36 139.0390 111.0441
S26
Pesticides Raw formulae RT (min) F1 F2 F3 F4Sulcotrione_K C14H12ClO5SK 2.36 139.0390 111.0441
Sulcotrione_Na C14H12ClO5SNa 2.36 139.0390 111.0441
Sulcotrione_NH4* C14H16ClNO5S 2.36 139.0390 111.0441
Sulfosulfuron_H* C16H18N6O7S2 5.3 211.0536
Sulfosulfuron_K C16H17N6O7S2K 5.3 211.0536
Sulfosulfuron_Na C16H17N6O7S2Na 5.3 211.0536
Sulfosulfuron_NH4 C16H21N7O7S2 5.3 211.0536
Sulfotep_H* C8H20O5P2S2 8.21 96.9508
Sulfotep_K C8H19O5P2S2K 8.21 96.9508
Sulfotep_Na C8H19O5P2S2Na 8.21 96.9508
Sulfotep_NH4 C8H23NO5P2S2 8.21 96.9508
Tau-fluvalinate_H* C26H22ClF3N2O3 10.45 181.0653 208.0762 213.0920
Tau-fluvalinate_K C26H21ClF3N2O3K 10.45 181.0653 208.0762 213.0920
Tau-fluvalinate_Na C26H21ClF3N2O3Na 10.45 181.0653 208.0762 213.0920
Tau-fluvalinate_NH4 C26H25ClF3N3O3 10.45 181.0653 208.0762 213.0920
Tebuconazole_H* C16H22ClN3O 8.23 70.0405 125.0158 105.0704
Tebuconazole_K C16H21ClN3OK 8.23 70.0405 125.0158 105.0704
Tebuconazole_Na C16H21ClN3ONa 8.23 70.0405 125.0158 105.0704
Tebuconazole_NH4 C16H25ClN4O 8.23 70.0405 125.0158 105.0704
Tebufenozide_H* C22H28N2O2 8.03 133.0648 297.1596
Tebufenozide_K C22H27N2O2K 8.03 133.0648 297.1596
Tebufenozide_Na* C22H27N2O2Na 8.03 133.0648 297.1596
Tebufenozide_NH4 C22H31N3O2 8.03 133.0648 297.1596
Tebufenpyrad_H* C18H24ClN3O 9.36 147.1169
Tebufenpyrad_K C18H23ClN3OK 9.36 147.1169
Tebufenpyrad_Na C18H23ClN3ONa 9.36 147.1169
Tebufenpyrad_NH4 C18H27ClN4O 9.36 147.1169
Terbutylazine_H* C9H16ClN5 7.03 174.0541 146.0228 96.0557
Terbutylazine_K C9H15ClN5K 7.03 174.0541 146.0228 96.0557
Terbutylazine_Na C9H15ClN5Na 7.03 174.0541 146.0228 96.0557
Terbutylazine_NH4 C9H19ClN6 7.03 174.0541 146.0228 96.0557
Tetraconazole_H* C13H11Cl2F4N3O 7.63 158.9763 70.0400
Tetraconazole_K C13H10Cl2F4N3OK 7.63 158.9763 70.0400
Tetraconazole_Na C13H10Cl2F4N3ONa 7.63 158.9763 70.0400
Tetraconazole_NH4 C13H14Cl2F4N4O 7.63 158.9763 70.0400
Thiabendazole_H* C10H7N3S 3.82 175.0325 131.0609 92.0500
Thiabendazole_K C10H6N3SK 3.82 175.0325 131.0609 92.0500
Thiabendazole_Na C10H6N3SNa 3.82 175.0325 131.0609 92.0500
Thiabendazole_NH4 C10H9N4S 3.82 175.0325 131.0609 92.0500
Thiaclopride_H* C10H9ClN4S 3.27 126.0105
Thiaclopride_K C10H8ClN4SK 3.27 126.0105
Thiaclopride_Na C10H8ClN4SNa 3.27 126.0105
Thiaclopride_NH4 C10H12ClN5S 3.27 126.0105
Thiamethoxam_H* C8H10ClN5O3S 1.42 211.0648 181.0542 131.9669
S27
Pesticides Raw formulae RT (min) F1 F2 F3 F4Thiamethoxam_K C8H9ClN5O3SK 1.42 211.0648 181.0542 131.9669
Thiamethoxam_Na C8H9ClN5O3SNa 1.42 211.0648 181.0542 131.9669
Thiamethoxam_NH4 C8H13ClN6O3S 1.42 211.0648 181.0542 131.9669
Thifensulfuron methyl_H* C12H13N5O6S2 3.9 167.0564
Thifensulfuron methyl_K C12H12N5O6S2K 3.9 167.0564
Thifensulfuron methyl_Na C12H12N5O6S2Na 3.9 167.0564
Thifensulfuron methyl_NH4 C12H16N6O6S2 3.9 167.0564
Thiodicarbe_H* C10H18N4O4S3 5.65 88.0216
Thiodicarbe_K C10H17N4O4S3K 5.65 88.0216
Thiodicarbe_Na C10H17N4O4S3Na 5.65 88.0216
Thiodicarbe_NH4 C10H21N5O4S3 5.65 88.0216
Thiophanate methyl_H* C12H14N4O4S2 4.74 151.0325 311.0268 268.0209
Thiophanate methyl_K C12H13N4O4S2K 4.74 151.0325 311.0268 268.0209
Thiophanate methyl_Na C12H13N4O4S2Na 4.74 151.0325 311.0268 268.0209
Thiophanate methyl_NH4 C12H17N5O4S2 4.74 151.0325 311.0268 268.0209
Tolclofos-methyl_H* C9H11Cl2O3PS 8.57 268.9443 174.9774 125.9895
Tolclofos-methyl_K C9H10Cl2O3PSK 8.57 268.9443 174.9774 125.9895
Tolclofos-methyl_Na C9H10Cl2O3PSNa 8.57 268.9443 174.9774 125.9895
Tolclofos-methyl_NH4 C9H14Cl2NO3PS 8.57 268.9443 174.9774 125.9895
Triadimefon_H* C14H16ClN3O2 7.3 69.0699 197.0728 141.0102
Triadimefon_K C14H15ClN3O2K 7.3 69.0699 197.0728 141.0102
Triadimefon_Na C14H15ClN3O2Na 7.3 69.0699 197.0728 141.0102
Triadimefon_NH4 C14H19ClN4O2 7.3 69.0699 197.0728 141.0102
Triadimenol_H* C14H18ClN3O2 7.5 70.0400
Triadimenol_K C14H17ClN3O2K 7.5 70.0400
Triadimenol_Na C14H17ClN3O2Na 7.5 70.0400
Triadimenol_NH4 C14H21ClN4O2 7.5 70.0400
Triallate_H* C10H16Cl3NOS 9.71 86.0600 142.9217 261.9621
Triallate_K C10H15Cl3NOSK 9.71 86.0600 142.9217 261.9621
Triallate_Na C10H15Cl3NOSNa 9.71 86.0600 142.9217 261.9621
Triallate_NH4 C10H19Cl3N2OS 9.71 86.0600 142.9217 261.9621
Triazophos_H* C12H16N3O3PS 7.46 162.0667 119.0609 96.9513
Triazophos_K C12H15N3O3PSK 7.46 162.0667 119.0609 96.9513
Triazophos_Na C12H15N3O3PSNa 7.46 162.0667 119.0609 96.9513
Triazophos_NH4 C12H19N4O3PS 7.46 162.0667 119.0609 96.9513
Trifloxystrobin_H* C20H19F3N2O4 8.93 186.0531 145.0265 206.0817 116.0495
Trifloxystrobin_K C20H18F3N2O4K 8.93 186.0531 145.0265 206.0817 116.0495
Trifloxystrobin_Na C20H18F3N2O4Na 8.93 186.0531 145.0265 206.0817 116.0495
Trifloxystrobin_NH4 C20H22F3N3O4 8.93 186.0531 145.0265 206.0817 116.0495
Triflusulfuron methyl_H* C17H19F3N6O6S 6.96 264.0703
Triflusulfuron methyl_K C17H18F3N6O6SK 6.96 264.0703
Triflusulfuron methyl_Na C17H18F3N6O6SNa 6.96 264.0703
Triflusulfuron methyl_NH4 C17H22F3N7O6S 6.96 264.0703
Zoxamide_H* C14H16Cl3NO2 8.38 186.9712 203.9978 300.0553
S28
Pesticides Raw formulae RT (min) F1 F2 F3 F4Zoxamide_K C14H15Cl3NO2K 8.38 186.9712 203.9978 300.0553
Zoxamide_Na C14H15Cl3NO2Na 8.38 186.9712 203.9978 300.0553
Zoxamide_NH4 C14H19Cl3N2O2 8.38 186.9712 203.9978 300.0553
S29
Table S4. Quantitative (Q) and qualitative (q) SRM transitions and given analyte retention time (RT) in minutes, dwell time in ms, collision energy in volt per segment for GC-MS/MS analysis.
SRMs RT (min) Precursor Ion (m/z)
Product ion(m/z)
Dwell time (ms)
Collision energy(V) Segment N°
2,4,6 TCP_Q 8.57 195.8 96.9 40 35
1
2,4,6 TCP_q1 8.57 195.8 160.0 40 202,4,6 TCP_q2 8.57 195.8 132.0 40 20Biphenyl_Q 8.90 154.0 153.0 40 16Biphenyl_q1 8.90 154.0 152.0 40 30Biphenyl-q2 8.90 153.0 152.1 40 14Lufenuron_Q 9.35 353.0 203.0 40 20Lufenuron-q1 9.35 353.0 174.0 40 35
Phenylphenol, o-_Q 11.00 170.0 169.0 70 122Phenylphenol, o-_q1 11.00 170.0 141.0 70 25
Phenylphenol, o_q2 11.00 170.0 115.0 70 40Omethoate_Q 12.40 110.0 79.0 100 10
3Omethoate_q1 12.40 156.0 110.0 100 10Omethoate_q2 12.40 156.0 79.1 100 25
Diphenylamine_Q 13.00 169.0 168.0 150 15 4Diphenylamine_q1 13.00 169.0 167.0 150 30Trifluralin_Q 14.22 306.0 264.0 150 10 5Trifluralin_q1 14.22 263.9 160.1 150 15
Hexachlorobenzene_Q 15.20 284.0 213.9 50 40
6
Hexachlorobenzene_q1 15.20 284.0 142.0 50 60Hexachlorobenzene_q2 15.20 284.0 248.8 50 20Pentachloroanisole_Q 15.45 264.8 143.0 50 45Pentachloroanisole_q1 15.45 264.8 117.1 50 45
Dimethoate_Q 15.45 125.0 47.0 50 15Dimethoate_q1 15.45 125.0 78.9 50 10Dimethoate_q2 15.45 143.0 111.0 50 15
Atrazine_Q 15.95 200.1 122.1 100 107Atrazine_q1 15.95 200.1 103.9 100 20
Atrazine_q2 15.95 200.1 94.1 100 20Lindane_Q 16.40 181.0 145.0 100 17
8Lindane_q1 16.40 218.8 183.0 100 10Lindane_q2 16.40 181.0 109.0 100 35
Propyzamide_Q 16.85 172.9 144.9 25 16
9
Propyzamide_q1 16.85 175.0 147.0 25 16Propyzamide_q2 16.85 172.9 109.1 25 32Pyrimethanil_Q 17.10 199.0 198.0 25 20Pyrimethanil_q1 17.10 199.0 183.0 25 35Pyrimethanil_q2 17.10 198.0 156.0 25 30
Diazinon_Q 17.35 304.0 179.1 25 15Diazinon_q1 17.35 179.1 137.2 25 15Diazinon_q2 17.35 179.2 179.2 25 5
Flufenoxuron_Q 17.50 331.0 268.0 25 20Flufenoxuron_q1 17.50 268.0 241.0 25 15
Paraoxon-methyl_Q 17.50 230.0 200.1 25 5Paraoxon-methyl_q1 17.50 247.0 230.0 25 1Paraoxon-methyl_q2 17.50 230.0 136.1 25 5
Chlorpyrifos Methyl_Q 19.70 288.0 93.0 30 26
10
Chlorpyrifos Methyl_q1 19.70 288.0 273.0 30 15Chlorpyrifos Methyl_q2 19.70 286.0 271.0 30 16
Parathion methyl_Q 19.70 263.0 109.1 30 15Parathion methyl_q1 19.70 263.0 246.0 30 2Parathion methyl_q2 19.70 263.0 79.1 30 30
Malaoxon_Q 19.85 268.0 127.0 30 4Malaoxon_q1 19.85 268.0 99.0 30 16Metalaxyl_Q 20.40 160.0 130.0 70 25
11Metalaxyl_q1 20.40 206.0 162.0 70 10Metalaxyl_q2 20.40 206.0 132.0 70 15
Pirimiphos-methyl_Q 21.40 305.0 180.0 100 512Pirimiphos-methyl_q1 21.40 305.0 290.0 100 15
Pirimiphos-methyl_q2 21.40 305.0 276.0 100 15Aldrin_Q 21.85 263.0 193.0 60 40 13Aldrin_q1 21.85 263.0 191.0 60 40Aldrin_q2 21.85 257.0 222.0 60 22
Malathion_Q 21.90 173.0 99.0 60 20
S30
SRMs RT (min) Precursor Ion (m/z)
Product ion(m/z)
Dwell time (ms)
Collision energy(V) Segment N°
Malathion_q1 21.90 173.0 127.0 60 4Malathion_q2 21.90 158.0 125.0 60 3Fenthion_Q 22.30 278.0 109.0 50 20
14
Fenthion_q1 22.30 278.0 169.0 50 23Fenthion_q2 22.30 278.0 125.0 50 254,4 DCB_Q 22.40 250.0 139.0 50 104,4 DCB_q 22.40 250.0 215.0 50 5
Chlorpyrifos_Q 22.40 313.8 258.0 50 19Chlorpyrifos_q1 22.40 313.8 286.0 50 10Chlorpyrifos_q2 22.40 316.0 260.0 50 12
Butralin_Q 23.30 265.9 220.2 100 1515Butralin_q1 23.30 265.9 190.2 100 10
Butralin_q2 23.30 265.9 174.1 100 20Chlorfenvinphos I_Q 23.90 267.0 159.0 70 25
16Chlorfenvinphos I_q1 23.90 267.0 81.0 70 35
Pendimethalin_Q 24.00 252.1 162.1 70 15Pendimethalin_q1 24.00 252.1 208.0 70 7Pendimethalin_q2 24.00 252.1 191.0 70 4
Chlorfenvinphos II_Q 24.40 267.0 159.0 45 25
17
Chlorfenvinphos II_q1 24.40 267.0 81.0 45 35Folpet_Q 24.55 147.0 103.1 45 5Folpet_q1 24.55 260.0 130.0 45 25Folpet_q2 24.55 147.0 76.0 45 25
Procymidone_Q 24.75 283.0 96.0 45 10Procymidone_q1 24.75 283.0 255.0 45 10Procymidone_q2 24.75 283.0 67.1 45 40Methidathion_Q 25.05 145.0 85.0 40 5
18
Methidathion_q1 25.05 302.0 85.1 40 16Methidathion_q2 25.05 145.0 58.1 40 20
DDE, o,p'-_Q 25.20 246.0 176.1 40 40DDE, o,p'-_q1 25.20 248.0 176.0 40 40DDE, o,p'-_q2 25.20 246.0 211.0 40 30
Endosulfan () _Q 25.40 241.0 206.0 40 20Endosulfan () _q1 25.40 238.8 204.0 40 20Endosulfan () _q2 25.40 195.0 159.0 40 10
Prothiofos_Q 26.15 162.0 63.1 25 40
19
Prothiofos_q1 26.15 309.0 239.0 25 15Prothiofos_q2 26.15 267.0 239.1 25 10
Imazalil_Q 26.20 214.9 173.0 25 4Imazalil_q1 26.20 217.0 175.0 25 4Imazalil_q2 26.20 173.0 145.0 25 20
Profenofos_Q 26.30 337.0 267.0 25 11Profenofos_q1 26.30 339.0 188.0 25 37Profenofos_q2 26.30 337.0 188.1 25 39DDE, p,p'-_Q 26.40 246.0 176.0 25 40DDE, p,p'-q1 26.40 248.0 176.0 25 40DDE, p,p'-q2 26.40 246.0 211.0 25 30Dieldrin_Q 26.40 262.8 193.0 25 40Dieldrin_q1 26.40 262.8 191.0 25 40
DDD, o,p'-_Q 26.70 235.0 165.0 60 3020DDD, o,p'-_q1 26.70 237.0 165.1 60 30
DDD, o,p'-_q2 26.70 235.0 199.1 60 20Fluazifop-p-butyl_Q 27.35 254.0 146.2 25 25
21
Fluazifop-p-butyl_q1 27.35 254.0 91.0 25 10Endosulfan () _Q 27.45 241.0 206.0 25 20Endosulfan () _q1 27.45 238.8 204.0 25 20Endosulfan () _q2 27.45 195.0 159.0 25 10
Fenthion sulfoxide_Q 27.65 278.9 108.9 25 20Fenthion sulfoxide_q 27.65 278.9 168.9 25 15
DDD, p,p'-_Q 27.80 235.0 165.1 25 30DDD, p,p'-_q1 27.80 237.0 165.0 25 30DDD, p,p'-_q2 27.80 235.0 199.1 25 20
Fenthion-sulfone_Q 27.85 309.8 104.9 25 10Fenthion-sulfone_q1 27.85 309.8 108.9 25 20
DDT, o,p'-_Q 27.90 235.0 165.0 25 30DDT, o,p'-_q1 27.90 235.0 199.1 25 20DDT, o,p'-_q2 27.90 237.0 165.0 25 30
Ethion_Q 28.00 231.0 129.0 25 30Ethion_q1 28.00 231.0 175.0 25 15
Triazophos_Q 28.40 161.0 134.0 25 10 22Triazophos_q1 28.40 257.0 162.0 25 10
S31
SRMs RT (min) Precursor Ion (m/z)
Product ion(m/z)
Dwell time (ms)
Collision energy(V) Segment N°
Triazophos_q2 28.40 161.0 106.0 25 15Endosulfan sulfate_Q 28.80 271.9 236.9 25 15Endosulfan sulfate_q1 28.80 387.0 253.0 25 15Endosulfan sulfate_q2 28.80 271.9 116.9 25 50
DDT, p,p'-_Q 28.95 235.0 165.0 25 30DDT, p,p'-_q1 28.95 237.0 165.1 25 30DDT, p,p'-_q2 28.95 235.0 199.1 25 25
Trifloxystrobin_Q 29.00 190.0 130.0 25 11Trifloxystrobin_q1 29.00 131.0 116.1 25 20Trifloxystrobin_q2 29.00 131.0 89.2 25 20
Dicofol, o,p'-_Q 29.30 253.0 141.0 35 15
23
Dicofol, o,p'-_q1 29.30 251.0 139.0 35 15Dicofol, o,p'-_q2 29.30 139.0 111.0 35 5Tebuconazole_Q 29.35 250.0 125.0 35 25Tebuconazole_q1 29.35 252.0 127.0 35 30
Propargite_Q 29.50 135.1 107.1 35 20Propargite_q1 29.50 135.1 77.1 35 35
Piperonyl butoxide_Q 29.65 175.9 117.1 35 25Piperonyl butoxide_q1 29.65 175.9 131.1 35 20Piperonyl butoxide_q2 29.65 175.9 145.2 35 15
Phosmet_Q 30.30 160.0 77.0 25 25
24
Phosmet_q1 30.30 160.0 133.0 25 15Phosmet_q2 30.30 160.0 105.0 25 20
Bromopropylate_Q 30.40 341.0 183.0 25 20Bromopropylate_q1 30.40 183.0 155.0 25 15Bromopropylate_q2 30.40 183.0 76.0 25 35
Bifenthrin_Q 30.50 181.0 165.0 25 30Bifenthrin_q1 30.50 181.0 166.0 25 15Bifenthrin_q2 30.50 166.0 165.1 25 21
Dicofol, p,p'-_Q 30.60 253.0 141.0 25 15Dicofol, p,p'-_q1 30.60 251.0 139.0 25 15Dicofol, p,p'-_q2 30.60 139.0 111.0 25 5Fenpropathrin_Q 30.65 209.0 116.0 25 17Fenpropathrin_q1 30.65 265.0 210.0 25 20Fenpropathrin_q2 30.65 265.0 89.0 25 40
Tetradifon_Q 31.15 353.7 159.0 150 10 25Tetradifon_q1 31.15 355.7 159.1 150 10Pyriproxyfen_Q 31.50 136.0 78.0 150 28 26Pyriproxyfen_q1 31.50 136.0 96.0 150 13
Cyhalothrin ()_Q 31.90 181.1 152.1 100 3027Cyhalothrin ()_q1 31.90 197.0 161.0 100 5
Cyhalothrin ()_q2 31.90 181.1 127.1 100 35Pyraclostrobin_Q 32.70 132.0 77.0 40 25
28
Pyraclostrobin_q1 32.70 325.0 132.0 40 20Permethrin_Q 32.90 183.1 153.1 40 20Permethrin_q1 32.90 183.1 168.1 40 20Permethrin_q2 32.90 183.1 77.1 40 48Prochloraz_Q 33.35 180.0 138.0 40 10Prochloraz_q1 33.35 310.0 70.0 40 24Prochloraz_q2 33.35 180.0 69.0 40 25
Cypermethrin_Q 34.38 181.1 152.1 100 2529Cypermethrin_q1 34.38 181.1 127.1 100 35
Cypermethrin_q2 34.38 162.9 127.0 100 5Fluvalinate-tau_Q 36.70 250.0 55.2 100 23
30Fluvalinate-tau_q1 36.70 250.0 200.0 100 27Fluvalinate-tau_q2 36.70 208.9 141.1 100 21
Deltamethrin_Q 38.10 181.0 152.0 100 20
31
Deltamethrin_q1 38.10 253.0 172.0 100 5Deltamethrin_q2 38.10 253.0 93.0 100 20Azoxystrobin_Q 38.90 344.0 329.0 100 15Azoxystrobin_q1 38.90 344.0 183.0 100 30Azoxystrobin_q2 38.90 344.0 156.0 100 30
S32
Table S5. Results of the validation study giving the LCL (µg L-1), RL (µg L-1), R (%) and RSD (%) for each pesticide by both GC-MS/MS and UPLC-QTOF-MS.
Pesticide Instrument LCL(µg L-1)
RL(µg L-1)
R (%) ± RSD (%)
10 µg L-1 25 µg L-1 50 µg L-1 100 µg L-1 500 µg L-1
2,4,6 TCP GC-MS/MS 1.0 10 115.6 ± 13.8 100.7 ± 19.2 111.7 ± 9.1 108.0 ± 5.9 105.8 ± 7.84,4 DCB GC-MS/MS 1.0 10 90.8 ± 7.8 96.1 ± 18.4 110.0 ± 10.4 106.7 ± 5.5 105.1 ± 7.2Aldrin GC-MS/MS 1.0 10 99.3 ± 3.4 98.3 ± 14.8 103.7 ± 10.2 101.2 ± 6.5 101.1 ± 6.8Atrazine UPLC-QTOF-MS 1.0 25 89.4 ± 10.0 104.6 ± 9.8 103.0 ± 1.3 102.2 ± 3.1Atrazine GC-MS/MS 1.0 10 112.9 ± 7.3 100.9 ± 15.8 106.0 ± 8.8 101.6 ± 6.6 99.1 ± 6.6Azoxystrobin UPLC-QTOF-MS 2.5 25 103.3 ± 11.3 93.2 ± 10.4 97.8 ± 11.6 111.0 ± 5.3Azoxystrobin GC-MS/MS 1.0 25 108.2 ± 14.1 114.8 ± 9.2 103.7 ± 5.5 100.7 ± 7.9Bifenthrin GC-MS/MS 1.0 10 105.4 ± 7.2 99.8 ± 13.9 110.8 ± 7.0 104.6 ± 5.2 103.3 ± 6.2Biphenyl GC-MS/MS 5.0 50 92.7 ± 16.5 95.2 ± 9.4 100.3 ± 7.3Bromopropylate GC-MS/MS 1.0 10 107.3 ± 1.7 101.4 ± 16.7 109.1 ± 8.8 103.2 ± 3.5 101.2 ± 6.3Buprofezin UPLC-QTOF-MS 1.0 10 105.8 ± 12.5 88.2 ± 10.1 105.8 ± 14.4 92.3 ± 8.8 109.0 ± 6.6Buprofezin GC-MS/MS 5.0 100 94.4 ± 9.6 97.0 ± 5.9Butralin UPLC-QTOF-MS 5.0 100 84.3 ± 15.2 94.3 ± 13.7Butralin GC-MS/MS 1.0 10 115.3 ± 3.9 96.9 ± 6.8 106.8 ± 5.0 95.7 ± 2.8 98.4 ± 4.6Carbaryl UPLC-QTOF-MS 1.0 25 101.7 ± 15.0 102.8 ± 13.1 107.6 ± 4.7 116 ± 2.5Carbaryl GC-MS/MS 2.5 25 94.7.3 ± 17.4 108.6 ± 11.4 103.0 ± 6.8 101.5 ± 8.3Carbendazim UPLC-QTOF-MS 1.0 10 105.4± 6.4 98.4 ± 8.2 91.7 ± 4.1 92.0 ± 10.5 95.6 ± 3.0Chlorfenvinphos GC-MS/MS 1.0 10 91.4 ± 7.5 96.2 ± 16.7 105.3 ± 8.3 101.4 ± 6.0 100.8 ± 6.5Chlorfenvinphos UPLC-QTOF-MS 2.5 25 111.0 ± 15.1 105.7 ± 119.3 96.6 ± 3.6 103.9 ± 5.2Chlorpyrifos UPLC-QTOF-MS 5.0 100 91.2 ± 15.2 98.2 ± 9.6Chlorpyrifos GC-MS/MS 1.0 10 106.9 ± 9.5 98.1 ± 15.7 105.6 ± 8.8 100.0 ± 6.1 99.2 ± 6.6Chlorpyrifos Methyl GC-MS/MS 1.0 10 103.4 ± 16.3 95.6 ± 19.5 106.6 ± 8.0 103.4 ± 7.3 100.0 ± 7.2Cyhalothrin () GC-MS/MS 1.0 10 105.1 ± 6.0 100 ± 16.4 107.9 ± 8.2 96.4 ± 6.4 96.2 ± 6.6Cypermethrin GC-MS/MS 1.0 25 107.5 ± 16.2 111.2 ± 6.4 105.6 ± 6.3 104.6 ± 6.8DDD, o,p'- GC-MS/MS 1.0 10 96.0 ± 6.3 94.6 ± 13.7 104.5 ± 6.9 100.9 ± 5.9 101.9 ± 6.1DDD, p,p'- GC-MS/MS 1.0 10 103.6 ± 6.8 94.9 ± 12.9 102.3 ± 7.5 96.6 ± 5.3 97.7 ± 5.5DDE, o,p'- GC-MS/MS 1.0 10 95.5 ± 8.8 95.3 ± 15.5 105.4 ± 7.8 101.4 ± 5.8 101.8 ± 6.6DDE, p,p'- GC-MS/MS 1.0 10 88.5 ± 4.7 92.1 ± 17.0 103.0 ± 7.9 97.4 ± 6.9 99.0 ± 6.4DDT, o,p'- GC-MS/MS 1.0 10 103.4 ± 11.2 108.6 ± 17.2 110.4 ± 9.7 102.6 ± 8.0 98.8 ± 8.7DDT, p,p'- GC-MS/MS 1.0 10 97.6 ± 10.8 103.8 ± 16.7 100.8 ± 11.8 96.4 ± 10.0 93.5 ± 10.2Deltamethrin GC-MS/MS 1.0 10 109.3± 6.0 106.7 ± 11.2 115.3 ± 9.7 106.3 ± 4.7 104.2 ± 6.6Diazinon UPLC-QTOF-MS 5.0 50 100.5 ± 17.5 103.1 ± 9.4 100.1 ± 4.2Diazinon GC-MS/MS 1.0 10 98.1 ± 16.9 94.7 ± 13.5 106.5 ± 11.4 98.5 ± 7.4 98.9 ± 7.4Dicofol, p,p'- GC-MS/MS 10.0 100 104.3 ± 8.7 110 ± 7.3Dieldrin GC-MS/MS 1.0 10 78.0 ± 7.8 85.6 ± 16.93 99.8 ± 9.5 100.7 ± 5.8 98.9 ± 6.1Dimethoate UPLC-QTOF-MS 1.0 10 117.3 ± 16.9 102.6 ± 8.60 104.3 ± 4.7 98.42± 4.6 107.6 ± 3.0Dimethoate GC-MS/MS 1.0 10 99.6 ± 13.0 92.4 ± 18.7 101.7 ± 9.0 97.4 ± 7.5 97.6 ± 8.0Diphenylamine GC-MS/MS 1.0 10 86.5 ± 16.0 94.5 ± 19.0 106.5 ± 10.6 104.7 ± 7.9 104.3 ± 8.9Endosulfan () GC-MS/MS 1.0 10 87.5 ± 17.3 89.1 ± 18.9 107.9 ± 10.7 103.3 ± 6.1 100.3 ± 7.0Endosulfan () GC-MS/MS 1.0 10 105.5 ± 18.5 100.1 ± 10.3 109.6 ± 2.2 109.0 ± 12.3 100.3 ± 10.4Endosulfan sulfate GC-MS/MS 1.0 10 98.2 ± 7.2 95.7 ± 16.2 102.2 ± 7.8 97.2 ± 7.0 95.5 ± 5.9Ethion GC-MS/MS 1.0 25 104.8 ± 14.2 103.2 ± 8.6 91.6 ± 7.0 99.5 ± 7.0Ethion (Diethion) UPLC-QTOF-MS 1.0 25 99.0 ± 9.2 108.9 ± 17.1 102.4 ± 11.1 102.5 ± 8.5Fenpropathrin GC-MS/MS 1.0 25 86.5 ± 15.9 105.5 ± 7.9 104.4 ± 7.3 100.6 ± 5.8Fenpyroximate UPLC-QTOF-MS 2.5 25 90.8 ± 19.1 97.1 ± 13.8 95.6 ± 10.9 97.6 ± 6.8Fenthion UPLC-QTOF-MS 5.0 50 101.6 ± 17.9 85.8 ± 4.3 97.6 ± 5.5Fenthion GC-MS/MS 1.0 10 99.4 ± 9.6 94.0 ± 16.7 103.0 ± 9.1 104.4 ± 5.3 100.6 ± 5.8Fenthion sulfoxide GC-MS/MS 1.0 10 117.2 ± 5.5 103.5 ± 17.9 96.5 ± 9.2 108.3 ± 8.3 105.9 ± 8.2Fenthion-sulfone UPLC-QTOF-MS 1.0 25 91.9 ± 14.1 118.3 ± 14.8 100.3 ± 11.1 109.7 ± 5.5Fenthion-sulfone GC-MS/MS 1.0 10 106.5 ± 11.6 105.6 ± 16.4 110.0 ± 7.5 102.7 ± 9.5 101.5 ± 6.8Fenthion-sulfoxide UPLC-QTOF-MS 1.0 10 102.2 ± 16.8 101.7 ± 13.4 113.3 ± 7.4 99.4 ± 6.1 110.3 ± 4.7Fluazifop-p-butyl UPLC-QTOF-MS 1.0 25 97.1 ± 17.3 113.7 ± 11.6 105.2 ± 10.6 106.1 ± 5.2Fluazifop-p-butyl GC-MS/MS 1.0 10 90.8 ± 10.9 94.4.3 ± 18.6 106.1 ± 6.7 103.6 ± 7.2 101.9 ± 6.1Flufenoxuron* UPLC-QTOF-MS 5.0Flufenoxuron GC-MS/MS 1.0 10 113.6 ± 15.2 83.5 ± 19.3 86.5 ± 17.4 73.9 ± 15.9 82.4 ± 10.3Fluvalinate-tau GC-MS/MS 1.0 10 110.0 ± 6.0 108.2 ± 13.6 115.4 ± 7.9 110.8 ± 2.0 108.1 ± 5.6Folpet GC-MS/MS 2.5 50 115.0 ± 12.9 111.8 ± 10.8 100.0 ± 14.3Hexachlorobenzene GC-MS/MS 1.0 10 87.2 ± 11.4 92.6± 18.4 101.8 ± 9.2 100.2 ± 6.3 98.7 ± 7.7Imazalil UPLC-QTOF-MS 1.0 10 89.4 ± 10.7 88.2 ± 13.1 86.7 ± 13.8 90.2 ± 13.6 95.6 ± 4.2Imazalil* GC-MS/MS 5.0Lindane GC-MS/MS 1.0 10 106.5 ± 9.2 96.9 ± 19.0 102.6 ± 10.6 101.0 ± 5.4 99.1 ± 8.0Lufenuron* UPLC-QTOF-MS 25.0Lufenuron GC-MS/MS 1.0 10 116.6 ± 13.3 99.2 ± 15.0 102.5 ± 11.5 93.0 ± 8.2 99.3 ± 7.9Malaoxon UPLC-QTOF-MS 1.0 10 104.9 ± 13.0 100.1 ± 3.5 112.5 ± 6.2 102.6 ± 6.2 112.7 ± 3.1Malaoxon GC-MS/MS 1.0 10 101.9 ± 17.2 113.1 ± 19.3 114.4 ± 8.3 107.3 ± 9.1 105.8 ± 10.0Malathion UPLC-QTOF-MS 1.0 25 105.2 ± 14.1 114.8 ± 7.4 103.2 ± 6.6 102.8 ± 5.0Malathion GC-MS/MS 1.0 10 116.5 ± 8.6 105.1 ± 17.7 111.6 ± 9.1 105.0 ± 6.8 104.0 ± 8.7
S33
Pesticide Instrument LCL(µg L-1)
RL(µg L-1)
R (%) ± RSD (%)
10 µg L-1 25 µg L-1 50 µg L-1 100 µg L-1 500 µg L-1
Metalaxyl UPLC-QTOF-MS 1.0 10 88.3 ± 19.9 96.0 ± 7.2 109.6 ± 2.5 100.5 ± 2.5 107.9 ± 3.3Metalaxyl GC-MS/MS 1.0 25 108.9 ± 18.3 94.2 ± 16.8 108.3 ± 8.1 104.5 ± 7.2Methidathion GC-MS/MS 1.0 10 98.5 ± 8.1 94.4 ± 17.6 104.3 ± 8.9 99.4 ± 5.6 102.1 ± 8.9Methidathion UPLC-QTOF-MS 2.5 50 89.9 ± 19.3 101.6 ± 10.3 100.5 ± 13.7Omethoate UPLC-QTOF-MS 1.0 10 112.6 ± 18.3 86.9 ± 8.2 114.8 ± 3.7 86.9 ± 5.7 104.5 ± 3.8Omethoate GC-MS/MS 1.0 10 96.8 ± 8.9 89.7 ± 18.6 96.3 ± 10.0 93.5 ± 5.7 91.2 ± 9.0Paraoxon-methyl UPLC-QTOF-MS 2.5 25 108.8 ± 14.5 111.7 ± 5.4 100.5 ± 10.5 117.5 ± 11.0Paraoxon-methyl GC-MS/MS 2.5 25 102.7 ± 13.9 114.4 ± 11.0 102.3 ± 7.1 99.8 ± 8.0Parathion methyl GC-MS/MS 1.0 25 111.8 ± 18.3 115.6 ± 15.8 104.3 ± 6.3 98.4 ± 9.5Pendimethalin* UPLC-QTOF-MS 10.0 98.8 ± 14.3Pendimethalin GC-MS/MS 1.0 25 106.6 ± 6.9 100.3 ± 5.9 88.6 ± 3.4 90.1 ± 5.6Pentachloroanisole GC-MS/MS 1.0 10 97.2 ± 14.6 97.4 ± 15.7 110.2 ± 8.5 105.9 ± 7.0 101.3 ± 6.6Permethrin GC-MS/MS 2.5 50 113.2 ± 11.3 101.8 ± 6.8 104.1 ± 7.1Phenylphenol, o- GC-MS/MS 1.0 10 105.6 ± 11.1 100.7 ± 18.9 112.9 ± 9.8 109.6 ± 6.9 106.2 ± 7.7Phosmet UPLC-QTOF-MS 1.0 25 109.9 ± 13.1 116.7 ± 7.8 107.0 ± 5.4 110.5 ± 3.2Phosmet GC-MS/MS 1.0 10 110.7 ± 4.4 109.5 ± 15.0 116.2 ± 5.3 108.2 ± 5.2 104.5 ± 6.7Piperonyl butoxide UPLC-QTOF-MS 2.0 25 106.2 ± 13.8 110.6 ± 16.5 98.8 ± 9.6 96.0 ± 6.5Piperonyl butoxide GC-MS/MS 1.0 25 105.0 ± 17.0 108.8 ± 8.9 99.1 ± 6.0 98.8 ± 6.3Pirimiphos-methyl UPLC-QTOF-MS 2.0 25 87.6 ± 12.4 98.7 ± 12.4 92.0 ± 13.4 109.9 ± 8.4Pirimiphos-methyl GC-MS/MS 1.0 10 97.2 ± 7.5 94.1 ± 16.2 103.1 ± 8.8 99.6 ± 6.8 97.4 ± 7.2Prochloraz UPLC-QTOF-MS 1.0 10 96.1 ± 19.3 92.0 ± 15.2 103.7 ± 11.9 95.2 ± 10.8 94.6 ± 5.0Prochloraz GC-MS/MS 2.5 25 98.3 ± 17.6 105.6 ± 11.0 90.8 ± 7.2 90.9 ± 7.4Procymidone GC-MS/MS 1.0 10 91.9 ± 10.4 92.6 ± 15.5 105.5 ± 7.2 103.0 ± 5.3 101.5 ± 6.3Profenofos UPLC-QTOF-MS 2.0 25 85.9 ± 18.8 94.8 ± 4.4 104.0 ± 9.9 104.9 ± 5.2Profenofos GC-MS/MS 1.0 10 104.9 ± 7.0 104.3 ± 17.9 111.5 ± 11.7 104.4 ± 8.1 104.0 ± 6.6Propargite UPLC-QTOF-MS 1.0 25 86.5 ± 17.4 94.8 ± 13.1 98.0 ± 13.0 114.1 ± 9.4Propargite* GC-MS/MS 25.0 99.0 ± 7.6Propizamide UPLC-QTOF-MS 2.0 25 105.3 ± 14.6 111.3 ± 13.3 95.8 ± 11.0 105.3 ± 6.7Propyzamide GC-MS/MS 1.0 10 106.2 ± 9.2 97.3 ± 18.2 106.2 ± 9.0 99.6 ± 6.7 99.0 ± 8.5Prothiofos GC-MS/MS 1.0 10 108.0 ± 6.0 98.4 ± 16.6 106.1 ± 7.9 99.7 ± 6.3 99.8 ± 6.6Pyraclostrobin UPLC-QTOF-MS 5.0 50 103.4 ± 12.0 107.0 ± 3.6 102.4 ± 3.8Pyraclostrobin* GC-MS/MS 25.0 88.6 ± 9.7Pyrimethanil UPLC-QTOF-MS 5.0 50 94.7 ± 12.3 91.7 ± 9.7 114.1 ± 11.2Pyrimethanil GC-MS/MS 1.0 10 87.5 ± 10.8 83.8 ± 16.1 93.2 ± 9.8 88.4 ± 5.1 90.0 ± 6.8Pyriproxyfen UPLC-QTOF-MS 1.0 25 81.1 ± 11.2 103.8 ± 14.9 94.5 ± 11.1 105.4 ± 12.5Pyriproxyfen GC-MS/MS 1.0 10 106.5 ± 11.4 97.7 ± 13.5 107.7 ± 8.0 103.6 ± 5.7 104.0 ± 6.3Tebuconazole UPLC-QTOF-MS 2.5 50 98.3 ± 4.9 89.1 ± 2.3 100.4 ± 4.5Tebuconazole GC-MS/MS 1.0 10 102.5 ± 7.5 91.4 ± 17.8 103.4 ± 8.3 106.5 ± 5.5 102.1 ± 6.8Tetradifon GC-MS/MS 1.0 10 101.6 ± 10.4 97.3 ± 13.8 107.8 ± 8.4 102.7 ± 5.4 101.4 ± 6.5Thiabendazole UPLC-QTOF-MS 1.0 10 103.0 ± 14.3 99.3 ± 18.4 96.3 ± 5.4 95.8 ± 18.2 92.6 ± 4.6Triazophos UPLC-QTOF-MS 1.0 10 81.1 ± 15.1 79.3 ± 19.2 93.4 ± 7.9 91.7 ± 5.7 102.3 ± 5.6Triazophos GC-MS/MS 1.0 10 116.8 ± 11.6 99.1 ± 14.3 104.2 ± 9.4 97.7 ± 7.8 98.9 ± 7.0Trifloxystrobin UPLC-QTOF-MS 1.0 10 87.3 ± 15.9 93.3 ± 11.7 102.2 ± 8.0 100.7 ± 7.8 108.5 ± 6.5Trifloxystrobin GC-MS/MS 1.0 50 108.1 ± 14.9 99.4 ± 7.9 97.4 ± 7.9Trifluralin GC-MS/MS 1.0 10 99.5 ± 8.6 93.8 ± 17.4 103.7 ± 9.5 98.5 ± 6.2 96.8 ± 7.9
* Not validated
S34
Table S6. Results of the BIPEA interlaboratory essays. For each EOs are reported the Reporting Value (RV) in mg kg-1, Assigned Value (AV) in mg kg-1, Spiked Value (SV) in mg kg-1 and Z-score* of the pesticides to look after.
PesticidesLemon Lavender Cypress Geranium
RV AV SV Z-score RV AV SV Z-score RV AV SV Z-score RV AV SV Z-scoreAtrazine 0.09 0.083 0.094 0.33
Azoxystrobin 0.14 0.125 0.134 0.5
Bendiocarb (screening) ND / 0.046 / DNQ 0.298 0.331 /
Bromopropylate 0.03 0.052 0.06 -1.69 Buprofezine 0.319 0.237 0.281 1.56
Carbaryl 0.08 0.098 0.108 -0.73
Chlorpyrifos 0.62 0.708 0.564 -0.6 0.083 0.129 0.12 -1.48 1.574 1.679 1.763 -0.31 1.374 0.9 0.705 2.56
Chlorpyrifos Methyl 0.04 0.046 0 -0.04 0.333 0.353 0.223 -0.26
Cypermethrin 0.259 0.252 0.278 0.13
Cyprodinil (screening) DNQ 0.291 0.332 / DDTs 0.022 0.045 0.061 -2 0.501 0.389 0.406 1.35
Diazinon 0.252 0.275 0.2343 -0.38 Dicofol DNQ 0.14 0.114 /
Endosulfan alpha 0.224 0.257 0.284 -0.58 Endosulfan beta 0.139 0.182 0.224 -1.04
Ethion 0.261 0.269 0.275 -0.14Fenpropathrin 0.307 0.271 0.135 0.61
Flutriafol (screening) DNQ 0.112 0.133 /
Hexachlorobenzen 0.071 0.062 0.071 0.58 Imazalil 0.336 0.314 0.334 0.36
Malathion 0.076 0.089 0.076 -0.58 0.584 0.513 0.535 0.66
Metalaxyl 0.091 0.094 0.094 -0.13 Methidathion 0.05 0.081 0.066 -1.51
Metolachlor (screening) DNQ 0.054 0.067 /
Phenylphenol,o- 0.56 0.56 1.117 -1.96 < RL 0.087 0.118 / 1.287 1.545 1.91 -0.82 1.259 / 1.259 /
Phosalone (screening) ND 0.031 0.04 /
Phosmet 0.20 0.187 0.221 -0.31 0.106 0.109 0.117 -0.11 0.704 0.636 0.69 0.52 1.554 1.706 1.932 -0.44
Prochloraz 0.25 0.192 0.228 1.33
Procymidone 0.145 0.118 0.136 0.95
Profenofos 0.736 0.608 0.67 1.01
Propargite 0.05 0.043 0.047 0.64 1.296 1.151 1.343 0.62
S35
Pyraclostrobin 0.063 0.075 0.086 -0.63 Pyrimethanil 0.07 0.091 0.098 -0.91
Tebuconazole 0.13 0.137 0.174 -0.22 0.149 0.156 0.167 -0.19 0.459 0.386 0.417 0.89 0.147 0.116 0.139 1.11
Thiabendazole 0.17 0.181 0.279 -0.27 Trifloxystrobin 0.03 0.031 0.034 -0.13
Trifluraline 0.117 0.118 0.124 -0.04
*The Z-score is calculated by taking into account the assigned value and half of the tolerance value. 2 < |Z-score| ≤ 3 is equivalent to a warning signal; |Z-score| > 3 is considered as an action signal
S36
Fig. S3. Identification of tetramethoxyflavone (RT = 7.4 min).
2
1
1 2
1 2
A
B
C
S37
A) Extracted ion chromatogram m/z 343.118 of the orange EO n°35 LC-QTOF mass
chromatogram at low energy (4 V) showing two peaks at RT 7.16 and 7.40 min.
B) Similarities between isotopic patterns suggest that these two peaks correspond to
different isomers of the molecular formulae C19H18O6 (Mexact = 342.1103).
C) Mass spectra of compounds 1 and 2 obtained at high energy (10 – 45 V) shows
common fragments at m/z 153.0188, 181.0137, 285.076, 313.0716 and 328.094 that
suggests this two compounds are isomers. The fragment ions m/z 328.094 [M+H-
CH3]+ and 313.0716 [M+H-2CH3]+ are consistent with the data published by Dugo et
al. However, for the ion m/z 313.0716 the use of the high resolution suggests a loss of
2CH3 (-30.046 Da) instead of a loss of OCH2 (-30.011) or OCH3 (-31.018). In
addition, the ion m/z 285.076 was identified as [M+H-CH3-CO]+. These elements
allow to propose a highly probable hypothesis for compound 2 as an isomer of
tetramethoxyflavone.
P. Dugo, L. Mondello, L. Dugo, R. Stancanelli, G. Dugo, LC-MS for the identification of oxygen heterocyclic compounds in citrus essential oils, J. Pharm. Biomed. Anal. 24 (2000) 147–154
S38
Fig. S4. Identification of hexamethoxyflavone (RT = 7.52).
1 2 3
1
1
2
2
3
3
A
B
C
S39
A) Extracted ion chromatogram m/z 403.1393 of the orange EO n°35 LC-QTOF mass
chromatogram at low energy (4 V) showing three peaks at RT 7.05, 7.52 and 8.29 min.
B) Similarities between isotopic patterns suggest that these three peaks correspond to
different isomers of the molecular formulae C21H22O8 (Mexact = 402.1315).
C) Mass spectra of compounds 1, 2 and 3 obtained at high energy (10 – 45 V) shows
common fragments at m/z 327.086, 373.0923, and 388.1154 that suggests this three
compounds are isomers. The fragment ions m/z 373.0923 [M+H-2CH3]+ is consistent
with the data published by Dugo et al.. However, the use of the high resolution
suggests a loss of 2CH3 (-30.046 Da) instead of a loss of OCH2 (-30.011) or OCH3 (-
31.018). In addition, the ions 388.1154 and 327.086 were identified as [M+H-CH3]+
and [M+H-CH3-CO]+, respectively. These elements allow to propose a highly
probable hypothesis for compound 2 as an isomer of hexamethoxyflavone.
P. Dugo, L. Mondello, L. Dugo, R. Stancanelli, G. Dugo, LC-MS for the identification of oxygen heterocyclic compounds in citrus essential oils, J. Pharm. Biomed. Anal. 24 (2000) 147–154
S40
Fig. S5. GC-MS/MS signals intensities variations of the 500 µg L-1 standard addition of the 49 orange EO for the pesticides chlorfenvinphos, fluazifop-p-butyl, malaoxon, omethoate, paraoxon-methyl and triazophos corrected by the use of ethion as an IS.
0
5000
10000
15000
20000
25000
30000
35000
40000
45000
50000
0
2000
4000
6000
8000
10000
12000
SIG
NAL
INTE
NSI
TY IN
CO
UN
TS
SIG
NAL
INTE
NSI
TY IN
CO
UN
TS
ORANGE SAMPLE N�Fluazifop-p-butyl Malaoxon Paraoxon-methylChlorfenvinphos Omethoate Triazophos
S41
Table S7. Regulations status and orange MRL (µg kg-1) in the European Union, Brazil, South Africa and USA for the 57 detected pesticides and metabolites.
PesticidesEuropean Union Brazil South Africa USA
Status MRL Orange (µg kg-1)
Status MRL Orange (µg kg-1)
Status MRL Orange (µg kg-1)
MRL Citrus Oils(µg kg-1)
2,4,6 TCP Approved 10000 Approved No MRL Approved No MRL No MRL4,4 DCB Not Approved / Approved No MRL Approved No MRL No MRLAtrazine Not Approved 50 Approved No MRL Approved No MRL No MRLAzoxystrobin Approved 15000 Approved 500 Approved 500 40 000Bifenthrin Approved 100 Approved 70 Approved No MRL No MRLBiphenyl Not Approved 10 No Status No MRL Not Approved No MRL No MRLBuprofezin Approved 1000 Approved 300 Approved 50 80 000Carbaryl Not Approved 10 Approved No MRL Approved No MRL 20 000Carbendazim Not Approved 200 Approved 5000 Approved No MRL Not foundCarbofuran Not Approved 10 Approved No MRL Approved No MRL No MRLChlorpyrifos Approved 300 Approved 2000 Approved 300 20 000Chlorpyrifos Methyl Approved 500 No Status No MRL Approved No MRL No MRLClomazone Approved 10 Approved No MRL Not Approved No MRL No MRLCyhalothrin () Approved 200 Approved 1000 Approved No MRL No MRLCypermethrin Approved 2000 Approved 100 Approved No MRL No MRLDDE, p,p'- Not Approved 50 Not Approved No MRL Not Approved No MRL Not foundDeltamethrin Approved 50 Approved 100 Approved No MRL 50 000Dicofol Not Approved 20 Approved 5000 Approved 5000 200 000Difenoconazole Approved 600 Approved 500 Approved 50 25 000Diflubenzuron Approved 1000 Approved 200 Approved No MRL No MRLDimethoate Approved 20 Approved 2000 Approved 2000 No MRLDiphenylamine Not Approved 50 No Status No MRL Approved No MRL No MRLEndosulfan () Not Approved 50 Not Approved No MRL Approved 1000 No MRLEndosulfan sulfate Not Approved 50 Not Approved No MRL Approved 1000 No MRLFenpropathrin Not Approved 2000 Approved 1000 Not Approved 500 75 000Fenthion Not Approved 10 Approved 500 Approved No MRL Not foundFenthion-sulfone Not Approved 10 Approved No MRL Approved No MRL Not foundFenthion-sulfoxide Not Approved 10 Approved No MRL Approved No MRL Not foundFlufenoxuron Not Approved 300 Approved 200 Not Approved No MRL 60 000Fluvalinate-tau Approved 100 Approved No MRL Approved No MRL No MRLFolpet Approved 20 Approved 10000 Approved No MRL No MRLHexythiazox Approved 1000 Approved 1000 Not Approved No MRL 25 000Imazalil Approved 5000 Approved 5000 Approved 5000 200 000Lufenuron Approved 1000 Approved 500 Approved No MRL Not foundMalathion Approved 2000 Approved 4000 Approved 4000 No MRLMetalaxyl Approved 500 Approved No MRL Approved 1000 7 000Methidathion Not Approved 20 Approved 2000 Approved 2000 420 000Parathion methyl Not Approved 10 Approved No MRL Approved 1000 Not foundPendimethalin Approved 50 Approved No MRL Approved No MRL 500Phenylphenol, o- Approved 5000 No Status No MRL Approved 10000 No MRLPhosmet Approved 1000 Approved 1000 Approved No MRL No MRLPiperonyl butoxide Not PPP / No Status No MRL Approved 5000 No MRLPirimiphos-methyl Approved 1000 Approved No MRL Approved No MRL No MRLProchloraz Approved 10000 Approved No MRL Approved 2000 Not foundProcymidone Not Approved 10 Approved No MRL Approved 200 No MRLProfenofos Not Approved 10 Approved No MRL Approved 1000 No MRLPropargite Not Approved 10 Approved 5000 Approved 2000 30 000Propiconazole Approved 9000 Approved No MRL Approved No MRL 1000 000Prothiofos Not Approved Not defined Approved 10 Approved 50 Not foundPyraclostrobin Approved 2000 Approved 500 Approved 100 9 000Pyridaben Approved 500 Approved 200 Not Approved No MRL 10 000Pyrimethanil Approved 8000 Approved 2000 Approved 10000 150 000Pyriproxyfen Approved 600 Approved 1000 Approved 200 20 000Tebuconazole Approved 900 Approved 5000 Approved 20 10 000Tetradifon Not Approved 10 Approved 2000 Approved 5000 Not foundThiabendazole Approved 5000 Approved 10000 Approved 6000 15 000Trifloxystrobin Approved 300 Approved 200 Approved 100 38 000
+
[=\]]\[=p
S42