Name,SMILES,Monoisotopic_mass,Formula,StdInChI,StdInChIKey,CAS,PubChemCID,ChemSpiderID,DTXSID,RT,mz_ion,I_sample,I_blank,Ion_type,Other,MSMS_avail,Category,Confirmation,Component_info,RTI_LC,ID
Metformin,CN(C)C(=N)NC(N)=N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,1.6,130.109,225000,250,M+H+,,Yes,Target,"reference standard, MSMS pattern compared with library","60.0553, 71.0600",50.6,L11000001
Caffeine,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,5.5,195.0916,18000,0,M+H+,,Yes,Target,"reference standard, MS, MSMS pattern",138.0577,72.9,L11000002
Tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,27203-92-5,5523,5322,DTXSID00860388,8.5,264.1995,160000,0,M+H+,,Yes,Suspect,"MS, MSMS pattern. Difficult to discriminate from desmethylvenlafaxine, but because of absence of 246 MSMS ion, tramadol is more likely",58.0682,88.9,L11000003
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,99300-78-4,5656,5454,DTXSID6023737,10,278.213,50000,0,M+H+,,Yes,Target,"reference standard, MS, MSMS pattern","260.1952, 58.0624",94,L11000004
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,85756-57-6,2554,2457,DTXSID4022731,11.2,237.1039,70000,0,M+H+,,Yes,Target,"reference standard, MS, MSMS pattern","194.0977, 179.0758",100.3,L11000005
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,11.4,515.2404,150000,100,M+H+,,Yes,Suspect,"MS, MSMS pattern (although not very specific)",497.23358,100.6,L11000006
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,94271-03-1,4284,4133,DTXSID2021995,13.2,192.136,45000,0,M+H+,,Yes,Suspect,"MS, MSMS pattern against library",119.0492,103.9,L11000007
Terbutylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,3026-57-3,22206,20848,DTXSID4027608,14.9,230.1152,20000,0,M+H+,,Yes,Suspect,"MS, MSMS pattern against library",174.0541,111.7,L11000008
Acesulfame,CC1=CC(=O)NS(=O)(=O)O1,162.9939286,C4H5NO4S,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,5589-62-3,36573,33607,DTXSID0048006,3,161.986,40000,0,M-H-,,Yes,Suspect,"MS, MSMS pattern against literature",82.0317,57.8,L11000009
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,93616-39-8,2256,2169,DTXSID9020112,14.7,216.0999,50000,70,M+H+,,Yes,Suspect,"MS, MSMS pattern against library",174.0575,103,L11000010
Tributylphosphate,CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,80094-39-9,31357,29090,DTXSID3021986,18.4,267.1717,120000,0,M+H+,,Yes,Suspect,"MS, MSMS pattern against literature",211.1082,133,L11000011
metformin,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,2.92,130.1,1633228,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","71.4, 85.3",,L14000001
lincomycin,CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O,406.2137578,C18H34N2O6S,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1",OJMMVQQUTAEWLP-KIDUDLJLSA-N,7179-49-9,3000540,2272112,DTXSID3023215,13.11,407.3,66220,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","126.2, 359",,L14000002
Levetiracetam,CC[C@@H](C(=O)N)N1CCCC1=O,170.1055277,C8H14N2O2,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1",HPHUVLMMVZITSG-LURJTMIESA-N,102767-28-2,5284583,4447633,DTXSID9023207,13.89,171,493905,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","126, 154",,L14000003
lidocaine,CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,14.39,235,17310953,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","86, 58",,L14000004
triamterene,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,253.1075934,C12H11N7,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",FNYLWPVRPXGIIP-UHFFFAOYSA-N,396-01-0,5546,5345,DTXSID6021373,14.47,254.1,172109,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","237, 104.1",,L14000005
tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,36282-47-0 ,5523,5322,DTXSID00860388,14.63,264.3,1155543,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","58.4, 246",,L14000006
Norfentanyl,CCC(=O)N(C1CCNCC1)C2=CC=CC=C2,232.1575633,C14H20N2O,"InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3",PMCBDBWCQQBSRJ-UHFFFAOYSA-N,1609-66-1,259381,227671,DTXSID2057657,14.82,233,108222,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","84, 177",,L14000007
Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,15.49,195.1,7774315,1398100,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","138.2, 110.2",,L14000008
lamotrigine,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,84057-84-1,3878,3741,DTXSID2023195,15.68,256,345195,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","159, 166",,L14000009
sulphamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6 ,5329,5138,DTXSID8026064,16.05,253.9,897461,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","155.8, 108",,L14000010
venlafaxin,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,5656,5454,DTXSID6023737,16.79,278,1021005,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","260, 121",,L14000011
Primidone,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,218.1055277,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",DQMZLTXERSFNPB-UHFFFAOYSA-N,125-33-7,4909,4740,DTXSID7023510,17.23,219,1891129,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","162, 91",,L14000012
carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,20.5,237.1,893864,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","194.1, 193.1",,L14000013
Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1 ,4616,4455,DTXSID1021087,21.37,287,870311,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","241, 169",,L14000014
valsartan,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=NN3)[C@@H](C(C)C)C(=O)O,435.2270398,C24H29N5O3,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,137862-53-4,60846,54833,NA,23.38,436.2,560205,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","207, 291",,L14000015
Niflumic acid,C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,282.0616122,C13H9F3N2O2,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",JZFPYUNJRRFVQU-UHFFFAOYSA-N,4394-00-7,4488,4333,DTXSID1023368,25.85,283.1,317530,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","264.9, 144.9",,L14000016
Theophylline,CN1C2=C(C(=O)N(C1=O)C)NC=N2,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,58-55-9,2153,2068,DTXSID5021336,14.7,181.1,28442,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","124.1, 96.2",,L14000017
Topiramate,CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,339.0987876,C12H21NO8S,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",KJADKKWYZYXHBB-XBWDGYHZSA-N,97240-79-4 ,5284627,4447672,DTXSID8023688,9.95,338.1,2323,0,M-H-,,Yes,Target-q,"reference standard, retention time, MS/MS fragment",78.2,,L14000018
2-Amino-Benzothiazole,C1=CC=C2C(=C1)N=C(S2)N,150.0251692,C7H6N2S1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,136-95-8 ,8706,8382,DTXSID1024467,5.75,151,67430,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","65.4, 109.1",,L14000019
Benzotriazole,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7 ,7220,6950,DTXSID6020147,6.81,120,1805653,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","65.4, 92.2",,L14000020
tolyltriazole,CC1=CC2=C(C=C1)NN=N2,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,136-85-6 ,8705,8381,DTXSID1038743,8.19,134,3421982,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","77.3, 106.2",,L14000021
2-hydroxy-Benzothiazole,C1=CC=C2C(=C1)NC(=O)S2,151.0091848,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,934-34-9,13625,13036,DTXSID6061315,9.27,152,38011,0,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","80.4, 92.2",,L14000022
2-Methyl-thio-Benzotriazole,CSC1=NC2=CC=CC=C2S1,181.0019912,C8H7NS2,"InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,615-22-5 ,11989,11494,DTXSID70274236,11.87,182,78105,30101,M+H+,,Yes,Target-q,"reference standard, retention time, ratio of MS/MS","91.2, 166.9",,L14000023
melamine,C1(=N)NC(=N)NC(=N)N1,126.0653942,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,108-78-1,7955,7667,DTXSID6020802,1.34,127.0725,17657,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","85.0507, 68.0241, 60.0554",,L14000024
Norephedrine,C[C@H]([C@H](C1=CC=CC=C1)O)N,151.099714,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1",DLNKOYKMWOXYQA-VXNVDRBHSA-N,154-41-6,26934,25082,DTXSID4023466,4.53,152.1069,4085,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,72.9,L14000026
cotinine,CN1[C@@H](CCC1=O)C2=CN=CC=C2,176.094963,C10H12N2O1,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,486-56-6 ,854019,746405,DTXSID1047576,4.74,177.1018,45155,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","80.0494, 98.0601, 146.0597",74.4,L14000027
Dichlorobenzamide,C1=CC(=C(C(=C1)Cl)Cl)C(=O)N,188.9748191,Cl2C6H3CONH2,"InChI=1S/C7H5Cl2NO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)",KZKYRHRAVGWEAV-UHFFFAOYSA-N,5980-24-5           5980-26-7,2735956,2017637,DTXSID00371045,5.61,189.9821,2446,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,80.7,L14000029
Norvenlafaxine,CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,263.188529,C16H25N1O2,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,93413-62-8,125017,111300,DTXSID40869118,6.09,264.1957,43288,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","58.0651, 107.0493",84.2,L14000034
Atrazine-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,6.09,198.1342,12451,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",156.0878,84.2,L14000035
Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,267.1834437,C15H25N1O3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,56392-17-7 ,4171,4027,DTXSID2023309,6.14,268.1904,6722,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","191.1065, 116.1069",84.5,L14000036
Chloridazon,C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,221.0355896,C10H8ClN3O,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,1698-60-8,15546,14790,DTXSID3034872,6.51,222.0424,2317,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,87.2,L14000038
carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,6.54,192.0761,11338,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","160.0500, 132.0549",87.4,L14000039
Schradane,CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C,286.1323639,C8H24N4O3P2,"InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3",SZKKRCSOSQAJDE-UHFFFAOYSA-N,152-16-9,9037,8685,DTXSID0042373,6.54,287.1384,3212,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",135.0687,87.4,L14000040
Atrazine- desethyl,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4 ,22563,21157,DTXSID5037494,6.86,188.0689,3031,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","146.0232, 79.0051",89.6,L14000041
Thiabendazole,n2c1c(cccc1)nc2c3nccs3,201.0360682,C10H7N3S,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-9(13-8)10-11-5-6-14-10/h1-6H,(H,12,13)",JBAITADHMBPOQQ-UHFFFAOYSA-N,148-79-8,6451571,4954033,DTXSID40189282,7.28,202.0438,3187,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,92.5,L14000047
Dimethyl phthalate,COC(=O)C1=CC=CC=C1C(=O)OC,194.0579088,C10H10O4,"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",NIQCNGHVCWTJSM-UHFFFAOYSA-N,131-11-3 ,8554,13837329,DTXSID3022455,7.74,195.0647,1633,804,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,95.9,L14000048
Benzothiazole,C1=CC=C2C(=C1)N=CS2,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9 ,7222,6952,DTXSID7024586,7.93,136.0212,1853,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",109.0108,98.5,L14000049
4-hexyl resocrinol,CCCCCCc1ccc(cc1O)O,194.1306798,C12H18O2,"InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3",WFJIVOKAWHGMBH-UHFFFAOYSA-N,136-77-6,3610,21106121,DTXSID1020699,8.28,195.137,2903,2152,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,100.6,L14000050
Chlorotoluron,CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,9.11,213.0782,3796,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","72.0451, 140.0277",103.8,L14000051
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14Cl1N5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,9.26,216.1003,9310,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","174.0536, 104.0010, 132.0318",104.4,L14000052
DEET (Diethyltoluamide),CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17N1O1,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3 ,4284,4133,DTXSID2021995,9.28,192.1378,58265,3304,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","119.0492, 72.0441, 91.0538",104.5,L14000053
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,9.41,207.1486,4309,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,105.4,L14000054
M1 (Irgarol-descyclopropyl),CC(C)(C)NC1=NC(=NC(=N1)N)SC,213.1048165,C8H15N5S1,"InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)",MWWBDLRPMWTLRX-UHFFFAOYSA-N,30125-65-6,13019211,13907085,DTXSID10891446,9.46,214.1116,4296,6072,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,105.7,L14000055
Diethyl phthalate,CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,9.56,223.0962,557061,612676,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,106.4,L14000056
Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,9.66,233.0232,4092,1192,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,107.1,L14000057
Terbuthylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16Cl1N5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,10.43,230.116,16387,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","174.0532, 96.0548",112.2,L14000059
Prometryn,CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,241.1361166,C10H19N5S1,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,7287-19-6,4929,4760,DTXSID4024272,11.11,242.1426,4414,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","200.0951, 158.0478",116.8,L14000060
Terbutryn,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,241.1361166,C10H19N5S1,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,886-50-0,13450,12874,DTXSID3024318,11.28,242.1428,9028,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","186.0802, 91.0325",117.9,L14000061
17a-methyl-testosterone,O=C4\C=C3/[C@](C2CC[C@]1(C(CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4,302.2245802,C20H30O2,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16?,17?,18+,19+,20+/m1/s1",GCKMFJBGXUYNAG-FSFBDPGSSA-N,58-18-4,6711782,5143892,NA,11.33,303.2325,1233710,1263620,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,118.2,L14000062
Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22Cl1N1O2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,11.36,284.141,6026,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","176.1473, 73.0646",118.4,L14000063
Propiconazole,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1,43234,39402,DTXSID8024280,12.04,342.0781,785,0,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,123,L14000064
triphenyl phosphate (TPP),C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,326.0707956,C18H15O4P1,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",XZZNDPSIHUTMOC-UHFFFAOYSA-N,115-86-6,8289,7988,DTXSID1021952,12.18,327.0781,30414,44232,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,124,L14000065
19-norandrosterone,C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O,276.2089301,C18H28O2,"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1",UOUIARGWRPHDBX-CQZDKXCPSA-N,65556-19-6,9548753,7827676,NA,12.43,277.2157,85098,2904,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,126.8,L14000066
Di-n-butyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,109-64-8,3026,13837319,DTXSID2021781,12.84,279.1592,739605,969512,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,132.5,L14000067
Nigericin,C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,724.476163,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1",DANUORFCFTYTSZ-SJSJOXFOSA-N,28643-80-3,34230,10196461,DTXSID9041079,14.69,725.4819,2928,3720,M+H+,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000068
Acesulfame,CC1=CC(=O)NS(=O)(=O)O1,162.9939286,C4H5NO4S,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,33665-90-6,36573,33607,DTXSID0048006,1.9,161.9866,1299,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","161.9864, 82.0294, 72.9658",,L14000069
Benzoic acid,C1=CC=C(C=C1)C(=O)O,122.0367794,C7H6O2,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",WPYMKLBDIGXBTP-UHFFFAOYSA-N,65-85-0,243,238,DTXSID6020143,2.88,121.0293,913,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000070
Saccharine,C1=CC=C2C(=C1)C(=NS2(=O)=O)O,182.999014,C7H5NO3S,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,6381-61-9,5143,4959,DTXSID5021251,3.8,181.9931,494,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000071
Salicylic acid,C1=CC=C(C(=C1)C(=O)O)O,138.0316941,C7H6O3,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",YGSDEFSMJLZEOE-UHFFFAOYSA-N,69-72-7 ,338,331,DTXSID7026368,4.43,137.0243,1204,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","93.0336, 65.0396",,L14000072
Cyclamate,O=S([O-])(=O)NC1CCCCC1,178.0537892,C6H13NO3S,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1",HCAJEUSONLESMK-UHFFFAOYSA-M,139-05-9,3372845,2618330,DTXSID90880959,4.86,178.0539,726,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","178.0549, 79.9570",,L14000073
Bentazone,CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O,240.0568632,C10H12N2O3S1,"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",ZOMSMJKLGFBRBS-UHFFFAOYSA-N,25057-89-0,2328,2238,DTXSID0023901,5.64,239.0478,2724,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","197.0032, 132.0317, 175.0901",,L14000074
Phenobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,232.0847922,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",DDBREPKUVSBGFI-UHFFFAOYSA-N,50-06-6 ,4763,4599,DTXSID5021122,7.05,231.0769,433,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,90.9,L14000075
Perfluoropentanoic acid (PFPeA),C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,263.9832833,C5H1F9O2,"InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)",CXZGQIAOTKWCDB-UHFFFAOYSA-N,2706-90-3,75921,68426,DTXSID6062599,7.6,262.9745,884,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",218.9874,95.1,L14000076
Perfluorobutane-1-sulfonic acid (PFBuS),C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,299.9502689,C4H1F9O3S1,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,375-73-5,67815,61132,DTXSID5030030,7.8,298.9423,1208,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",298.9435,98.1,L14000077
Valproic acid,CCCC(CCC)C(=O)O,144.1150298,C8H16O2,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",NIJJYAXOARWZEE-UHFFFAOYSA-N,99-66-1 ,3121,3009,DTXSID6023733,7.96,143.1075,3594,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,99.4,L14000078
Ketoprofen,CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,254.0942943,C16H14O3,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",DKYWVDODHFEZIM-UHFFFAOYSA-N,22071-15-4 ,3825,3693,DTXSID6020771,8.07,197.0604,2762,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,99.8,L14000079
Fluometuron,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,232.0823476,C10H11F3N2O,"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",RZILCCPWPBTYDO-UHFFFAOYSA-N,2164-17-2 ,16562,15702,DTXSID8020628,8.9,231.0732,261,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,103.2,L14000080
Perfluorohexanoic acid (PFHxA),FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)F,313.9800897,C6H1F11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,8.9,312.9709,1080,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","268.9822, 118.9939",103.1,L14000081
Perfluorohexane-1-sulfonic acid (PFHxS),OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,399.9438818,C6H1F13O3S1,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",QZHDEAJFRJCDMF-UHFFFAOYSA-N,355-67-1,67734,61053,DTXSID7040150,9.9,398.9339,1324,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",398.9342,109.6,L14000082
Perfluorinated octanoic acid (PFOA),C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,413.9737026,C8H1F15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,2395-00-8,9554,9180,DTXSID8031865,10.8,412.9674,1384,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","368.9759, 168.9885, 112.9844",115.1,L14000083
Perfluorooctane sulfonic acid (PFOS),C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8H1F17O3S1,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,1763-23-1,74483,67068,DTXSID3031864,11.5,498.926,1412,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments","418.9724, 168.9903, 498.9299",119.8,L14000084
Gemfibrozil,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,250.1568946,C15H22O3,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",HEMJJKBWTPKOJG-UHFFFAOYSA-N,25812-30-0 ,3463,3345,DTXSID0020652,11.6,249.1488,602,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,122,L14000085
Triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,287.9511625,C12H7Cl3O2,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",XEFQLINVKFYRCS-UHFFFAOYSA-N,3380-34-5,5564,5363,DTXSID5032498,13.06,286.9441,8061,8152,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000086
4-t-octyl-phenol (4-t-OP),CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,206.1670653,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",ISAVYTVYFVQUDY-UHFFFAOYSA-N,140-66-9,8814,8483,DTXSID9022360,13.33,205.1595,9660,1797,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio, characteristic MS/MS fragments",,,L14000087
4-nonylphenol mono-ethoxylate,O(c1ccccc1CCCCCCCCC)CCO,264.2089301,C17H28O2,"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3",IEORSVTYLWZQJQ-UHFFFAOYSA-N,n/a,171092,149575,DTXSID10860056,13.38,263.2006,331,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000088
4-nonylphenol (4-NP),CCCCCCCCCC1=CC=C(C=C1)O,220.1827154,C15H24O,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",IGFHQQFPSIBGKE-UHFFFAOYSA-N,104-40-5,1752,1688,DTXSID5033836,14.01,219.1761,443,0,M-H-,,Yes,Target,"reference standard, retention time, mass accuracy, isotopic ratio",,,L14000089
N-Nitrosopyrrolidine,C1CCN(C1)N=O,100.0636629,C4H8N2O1,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,WNYADZVDBIBLJJ-UHFFFAOYSA-N,930-55-2,13591,13002,DTXSID8021062,1.23,101.071,4542,2060,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000090
N-Methyl-2-pyrrolidone,CN1CCCC1=O,99.06841391,C5H9N1O1,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",SECXISVLQFMRJM-UHFFFAOYSA-N,872-50-4,13387,12814,DTXSID6020856,3.71,100.0758,3211,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,66.9,L14000091
Oxadine A / 4-4-dimethyloxazolidine,CC1(COCN1)C,101.084064,C5H11N1O1,"InChI=1S/C5H11NO/c1-5(2)3-7-4-6-5/h6H,3-4H2,1-2H3",GUQMDNQYMMRJPY-UHFFFAOYSA-N,51200-87-4,62010,55857,DTXSID0032314,5.18,102.0914,8125,3168,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,77.6,L14000092
4-formyl-amino-antipyrine (FAA),CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,83-15-8,72666,65525,DTXSID10168241,5.24,232.1079,169036,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,78,L14000093
4-acetyl-amino-antipyrine (AAA),CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,1672-58-8 ,65743,59166,DTXSID40232106,5.29,246.1238,356636,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,78.4,L14000094
1.2.3.6-Tetrahydrophthalimide (cis-),O=C1NC(=O)[C@@H]2[C@H]1C/C=C\C2,151.0633285,C8H9N1O2,"InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+",CIFFBTOJCKSRJY-OLQVQODUSA-N,1469-48-3,92888,83852,DTXSID0041220,5.71,152.0709,3612,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,81.4,L14000095
Cyclohexylisocyanate,C1CCC(CC1)N=C=O,125.084064,C7H11N1O1,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",KQWGXHWJMSMDJJ-UHFFFAOYSA-N,3173-53-3,18502,17475,DTXSID8025464,6.13,126.0914,16650,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,84.4,L14000096
N-Acetylmorpholine,CC(=O)N1CCOCC1,129.0789786,C6H11N1O2,"InChI=1S/C6H11NO2/c1-6(8)7-2-4-9-5-3-7/h2-5H2,1H3",KYWXRBNOYGGPIZ-UHFFFAOYSA-N,1696-20-4,15543,14787,DTXSID9061889,6.21,130.0861,11568,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,85,L14000097
2-3-Dihydro-1-methyl-1H-indol (1-Methyl-2-oxindole),CN1C(=O)CC2=CC=CC=C21,147.0684139,C9H9N1O1,"InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3",RSQUAQMIGSMNNE-UHFFFAOYSA-N, 61-70-1,6096,5871,DTXSID60209850,6.53,148.0756,10037,1120,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,87.3,L14000098
Prometon,CC(C)NC1=NC(=NC(=N1)OC)NC(C)C,225.1589602,C10H19N5O1,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,1610-18-0,4928,4759,DTXSID6022341,6.76,226.1659,5880,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,88.9,L14000099
Phenytoin,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",CXOFVDLJLONNDW-UHFFFAOYSA-N, 57-41-0,1775,1710,DTXSID8020541,7.26,253.097,6288,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,92.3,L14000101
4-iso-Propenylacetophenone,O=C(c1ccc(\C(=C)C)cc1)C,160.088815,C11H12O1,"InChI=1S/C11H12O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-7H,1H2,2-3H3",WMVUYUVKNFDYAF-UHFFFAOYSA-N,645-13-6,589438,512388,DTXSID5021625,7.34,161.0958,45283,1276,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,92.9,L14000102
Ancymidol,COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O,256.1211778,C15H16N2O2,"InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3",HUTDUHSNJYTCAR-UHFFFAOYSA-N,12771-68-5,25572,23841,DTXSID2034338,7.78,257.1281,5918,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,96.5,L14000103
Methylphenobarbital,CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2,246.1004423,C13H14N2O3,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",ALARQZQTBTVLJV-UHFFFAOYSA-N,115-38-8,8271,7972,DTXSID4023258,7.81,247.107,5310,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,96.9,L14000104
Hydroxy Ibuprofen,CC(C)C(c1ccc(cc1)C(C)C(=O)O)O,222.1255944,C13H18O3,"InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)",RMOQYHYFRKTDRI-UHFFFAOYSA-N,53949-53-4,45117195,21686528,NA,8.28,223.1325,60707,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,1006.6,L14000105
Desethylterbuthylazine,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12Cl1N5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,8.54,202.0852,2925,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,101.6,L14000106
tert-Butylhydroquinone,CC(C)(C)C1=C(C=CC(=C1)O)O,166.0993797,C10H14O2,"InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3",BGNXCDMCOKJUMV-UHFFFAOYSA-N,1948-33-0,16043,15235,DTXSID6020220,8.56,167.1062,4838,2556,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,101.7,L14000107
Dinex (2-Cyclohexyl-4.6-dinitrophenol),C1CCC(CC1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O,266.0902715,C12H14N2O5,"InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2",QJYHUJAGJUHXJN-UHFFFAOYSA-N,131-89-5,8540,8223,DTXSID4024064,8.63,267.0991,9869,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,101.9,L14000108
Hexa(methoxymethyl)melamine,O(CN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC)C,390.2226827,C15H30N6O6,"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,68002-20-0,62479,56259,DTXSID9027520,8.71,391.2302,106759,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,102.2,L14000109
Estriol,C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O,288.1725446,C18H24O3,"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",PROQIPRRNZUXQM-ZXXIGWHRSA-N, 50-27-1,5756,5553,DTXSID9022366,9.41,289.1797,3999,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,105.4,L14000110
Icaridin,CCC(C)OC(=O)N1CCCCC1CCO,229.1677936,C12H23N1O3,"InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3",QLHULAHOXSSASE-UHFFFAOYSA-N,119515-38-7,125098,111359,DTXSID0034227,9.46,230.1747,37927,1108,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,105.7,L14000111
3-5-Di-tert-butyl-4-hydroxyacetophenone,CC(=O)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,248.17763,C16H24O2,"InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3",WGJPGMJLARWHRK-UHFFFAOYSA-N,14035-33-7,616296,535622,DTXSID30346908,10.16,249.1849,115986,2200,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,110.4,L14000112
Ethylene brassylate,C1CCCCCC(=O)OCCOC(=O)CCCCC1,270.1831093,C15H26O4,InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,XRHCAGNSDHCHFJ-UHFFFAOYSA-N,105-95-3,61014,54974,DTXSID1044774,10.24,271.1899,9111,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,110.9,L14000113
Sebuthylazine,Clc1nc(nc(n1)NC(C)CC)NCC,229.1094232,C9H16Cl1N5,"InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",BZRUVKZGXNSXMB-UHFFFAOYSA-N,7286-69-3,23712,22172,DTXSID7058171,10.43,230.116,16387,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,112.2,L14000114
Tris(1-chloro-2-propanyl) phosphate,ClCC(OP(=O)(OC(CCl)C)OC(C)CCl)C,326.0008287,C9H18Cl3O4P1,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5,26176,24387,DTXSID5026259,10.53,327.0082,476571,484024,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,112.9,L14000115
Estrone,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O,270.1619799,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",DNXHEGUUPJUMQT-CBZIJGRNSA-N, 53-16-7,5870,5660,DTXSID4022367,11.23,271.1687,4085,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,117.6,L14000116
2-6-Di-tert-butyl-4-hydroxy-4-methyl-2-5-cyclohexadien-1-one,O=C\1/C(=C\C(O)(/C=C/1C(C)(C)C)C)C(C)(C)C,236.17763,C15H24O2,"InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3",DQBHJILNHNRDTM-UHFFFAOYSA-N,10396-80-2,146102,128880,DTXSID10146165,11.71,237.1842,5123,2064,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,120.8,L14000117
Bisoprolol,CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,325.2253085,C18H31N1O4,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",VHYCDWMUTMEGQY-UHFFFAOYSA-N,66722-44-9,2405,2312,DTXSID6022682,11.81,326.2324,9184,2756,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,121.5,L14000118
N-N'-Diethyl-N-N'-diphenylurea,CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2,268.1575633,C17H20N2O1,"InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N, 85-98-3,6828,6567,DTXSID8025040,11.88,269.1645,4879,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,121.9,L14000119
Methyl neodecanamide,O=C(NC)C(CCC)(CCC)CC,185.1779644,C11H23N1O1,"InChI=1S/C11H23NO/c1-5-8-11(7-3,9-6-2)10(13)12-4/h5-9H2,1-4H3,(H,12,13)",GELCOLZWXWHMIB-UHFFFAOYSA-N,105726-67-8,213036,184730,NA,12.19,186.1851,2788,3340,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,124,L14000120
2-6-Di-tert-butylphenol,CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O,206.1670653,C14H22O1,"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3",DKCPKDPYUFEZCP-UHFFFAOYSA-N,128-39-2,31405,29135,DTXSID6027052,12.26,207.1739,3366,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,124.5,L14000121
2-[2-[4-(1-1-3-3-tetramethylbutyl)phenoxy]ethoxy]ethanol / 4-Octylphenol di-ethoxylate ,CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO,294.2194948,C18H30O3,"InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3",LBCZOTMMGHGTPH-UHFFFAOYSA-N,2315-61-9,24775,23161,DTXSID3075044,12.44,295.2267,119842,4756,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,127,L14000122
Di-iso-propylphenol,CC(C)C1=C(C(=CC=C1)C(C)C)O,178.1357652,C12H18O1,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",OLBCVFGFOZPWHH-UHFFFAOYSA-N,2078-54-8,4943,4774,DTXSID6023523,12.44,179.1428,2163,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,127,L14000123
4-tert-Butylphenol,CC(C)(C)C1=CC=C(C=C1)O,150.1044651,C10H14O1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",QHPQWRBYOIRBIT-UHFFFAOYSA-N, 98-54-4,7393,13846663,DTXSID1020221,12.44,151.1116,10164,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,127,L14000124
Tributyl phosphate (TBP),CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P1,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,126-73-8,31357,29090,DTXSID3021986,12.53,267.1718,232491,239804,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,128.2,L14000125
Tris(2-methylpropyl) phosphate,CC(C)COP(=O)(OCC(C)C)OCC(C)C,266.164696,C12H27O4P1,"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3",HRKAMJBPFPHCSD-UHFFFAOYSA-N,126-71-6,31355,29088,DTXSID8040698,12.66,267.1717,83665,129048,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,130,L14000126
N-phenyl-naphthylamine,C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32,219.1047994,C16H13N1,"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",XQVWYOYUZDUNRW-UHFFFAOYSA-N, 90-30-2,7013,6746,DTXSID2025892,12.71,220.1121,2810,3976,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,130.7,L14000127
Benzylbutylphthalate,[O-]C(=O)c2cccc(C(CCC)Cc1ccccc1)c2C([O-])=O,310.1205091,C19H20O4,"InChI=1S/C19H20O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h3-6,8-11,14H,2,7,12H2,1H3,(H,20,21)(H,22,23)/p-2",QUFRKTRWKWVLDQ-UHFFFAOYSA-L, 85-68-7,21612495,15603866,NA,12.78,313.1433,26168,41624,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,131.7,L14000128
17-alpha-Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O,272.17763,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",VOXZDWNPVJITMN-SFFUCWETSA-N, 57-91-0,68570,61840,DTXSID8022377,12.98,273.1844,24143,13348,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,134.5,L14000130
17-beta-Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,272.17763,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",VOXZDWNPVJITMN-ZBRFXRBCSA-N, 50-28-2,5757,5554,DTXSID0020573,13.16,273.1844,3316,1544,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,137,L14000131
Tris(methylphenyl) phosphate,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,368.1177458,C21H21O4P1,"InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3",BOSMZFBHAYFUBJ-UHFFFAOYSA-N,1330-78-5,6529,6281,DTXSID5052676,13.34,369.1252,9665,15244,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,139.5,L14000132
2-2-4-trimethylpentane-1-3-diol diisobutyrate,CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C,286.2144094,C16H30O4,"InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3",OMVSWZDEEGIJJI-UHFFFAOYSA-N,6846-50-0,23284,21775,DTXSID1027635,13.41,287.2214,44381,51148,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,140.4,L14000133
Tributylacetylcitrate,CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,402.225368,C20H34O8,"InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3",QZCLKYGREBVARF-UHFFFAOYSA-N, 77-90-7,6505,6259,DTXSID2026446,13.53,403.2329,38778,33288,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,142.1,L14000134
Octocrylene,CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N,361.2041791,C24H27N1O2,"InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3",FMJSMJQBSVNSBF-UHFFFAOYSA-N,80135-31-5,22571,21165,DTXSID9025299,14.26,362.211,12516,16700,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000135
Bis-(2-ethylhexyl) phthalate,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-84-0,8343,21106505,DTXSID5020607,14.33,391.283,3260,4156,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000136
Ethylhexyl methoxycinnamate,COc1ccccc1/C=C/C(=O)OC(CC)CCCCC,290.1881947,C18H26O3,"InChI=1S/C18H26O3/c1-4-6-7-11-16(5-2)21-18(19)14-13-15-10-8-9-12-17(15)20-3/h8-10,12-14,16H,4-7,11H2,1-3H3/b14-13+",WYEMPJYYXLCUIW-BUHFOSPRSA-N,5466-77-3,66589584,21377419,NA,14.63,291.1955,27004,40308,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000137
Butyl methoxydibenzoylmethane,CCCCC(C(=O)C1=CC=CC=C1)(C(=O)C2=CC=CC=C2)OC,310.1568946,C20H22O3,"InChI=1S/C20H22O3/c1-3-4-15-20(23-2,18(21)16-11-7-5-8-12-16)19(22)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3",TYYHDKOVFSVWON-UHFFFAOYSA-N,87075-14-7,9922708,8098343,NA,14.86,311.1635,3726,4428,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000138
Di-n-octyl phthalate,CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",MQIUGAXCHLFZKX-UHFFFAOYSA-N,68515-43-5,8346,8043,DTXSID1021956,14.91,391.2831,5189,0,M+H+,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000139
Caffeic acid,C1=CC(=C(C=C1/C=C/C(=O)O)O)O,180.0422587,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",QAIPRVGONGVQAS-DUXPYHPUSA-N,331-39-5,689043,600426,NA,4.9,179.0354,2248,683,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000140
Benzylformate,O=C([O-])Cc1ccccc1,135.0446045,C8H8O2,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1",WLJVXDMOQOGPHL-UHFFFAOYSA-M,103-82-2,4409936,3610724,NA,6.1,135.0448,6640,11532,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000141
Carbofuran-3-hydroxy,CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C,237.100108,C12H15NO4,"InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)",RHSUJRQZTQNSLL-UHFFFAOYSA-N,16655-82-6,27975,26024,DTXSID2037506,6.22,236.0917,556,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000142
"DNOC (2,4-Dinitro-o-kresol)",CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],198.0276713,C7H6N2O5,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",ZXVONLUNISGICL-UHFFFAOYSA-N,497-56-3,10800,10343,DTXSID1022053,6.4,197.0194,2840,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000143
8-Hydroxychinolin,C1=CC2=C(C(=C1)O)N=CC=C2,145.0527638,C9H7N1O1,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",MCJGNVYPOGVAJF-UHFFFAOYSA-N,1127-45-3,1923,1847,DTXSID5020730,6.8,144.0453,3508,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,89.2,L14000144
Diisopropyl adipate ,O=C(OC(C)C)CCCCC(=O)OC(C)C,230.1518092,C12H22O4,"InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3",ZDQWESQEGGJUCH-UHFFFAOYSA-N,121879-14-9,23368,21853,DTXSID5027641,7.5,229.1439,3112,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,94,L14000145
Ancymidol,COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O,256.1211778,C15H16N2O2,"InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3",HUTDUHSNJYTCAR-UHFFFAOYSA-N,12771-68-5,25572,23841,DTXSID2034338,7.8,255.1153,872,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,96.7,L14000146
Caprylic acid/ Octanoic acid,CCCCCCCC(=O)O,144.1150298,C8H16O2,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",WWZKQHOCKIZLMA-UHFFFAOYSA-N,7319-86-0,379,370,DTXSID3021645,8,143.108,2404,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,99.5,L14000147
Metochalcone ,COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC,298.1205091,C18H18O4,"InChI=1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6+",HVAKUYCEWDPRCA-IZZDOVSWSA-N,18493-30-6,6063342,4795331,NA,8.3,250.1424,532,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,100.7,L14000148
metominostrobin,O=C(NC)C(=N\OC)\c2ccccc2Oc1ccccc1,284.1160924,C16H16N2O3,"InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+",HIIRDDUVRXCDBN-OBGWFSINSA-N,133408-50-1,5483872,4588319,DTXSID1057959,9.51,283.1089,2048,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,106.1,L14000149
Embelin,CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O,294.1831093,C17H26O4,"InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3",IRSFLDGTOHBADP-UHFFFAOYSA-N,550-24-3,3218,3105,DTXSID80203537,9.7,293.1756,20412,11272,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,107.4,L14000150
Linalyl acetate ,CC(=CCCC(C)(C=C)OC(=O)C)C,196.1463299,C12H20O2,"InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3",UWKAYLJWKGQEPM-UHFFFAOYSA-N,115-95-7,8294,13850082,DTXSID7026946,9.7,195.1385,2488,1406,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,107.4,L14000151
Phenylacetylsalicylate,CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2,256.0735589,C15H12O4,"InChI=1S/C15H12O4/c1-11(16)18-14-10-6-5-9-13(14)15(17)19-12-7-3-2-4-8-12/h2-10H,1H3",PSBAIJVSCTZDDB-UHFFFAOYSA-N,134-55-4,67256,60590,NA,10.2,255.0658,2384,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,110.7,L14000152
Citronellal hydrate,O.C\C(C)=C\CCC(C)CC=O,172.1463299,C10H20O2,"InChI=1S/C10H18O.H2O/c1-9(2)5-4-6-10(3)7-8-11;/h5,8,10H,4,6-7H2,1-3H3;1H2",HLAIPEKNALYUIZ-UHFFFAOYSA-N,107-75-5,23616467,19952799,NA,10.9,171.1389,5892,11968,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,115.4,L14000153
Algestone,CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O,346.2144094,C21H30O4,"InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1",CXDWHYOBSJTRJU-SRWWVFQWSA-N,595-77-7,11687,11196,DTXSID40208200,11.2,345.2054,4176,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,117.3,L14000154
Cortodoxone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,346.2144094,C21H30O4,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1",WHBHBVVOGNECLV-OBQKJFGGSA-N,50-22-6,440707,389582,DTXSID8045642,11.2,345.2054,4176,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,117.3,L14000155
Loxanast,CC(CCC[C@H]1CC[C@](CC1)(C(=O)O)C)C,226.1932801,C14H26O2,"InChI=1S/C14H26O2/c1-11(2)5-4-6-12-7-9-14(3,10-8-12)13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t12-,14+",HARNFRANZLWZKO-XBXGTLAGSA-N,69915-62-4,-,16736804,NA,13.2,225.1858,5372,8072,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000156
Etretinate,CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C(=C(C=C1C)OC)C)C,354.2194948,C23H30O3,"InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+",HQMNCQVAMBCHCO-DJRRULDNSA-N,54350-48-0,5282375,4445538,DTXSID0023036,13.5,353.2107,13552,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000157
Ipriflavone,CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3,280.1099444,C18H16O3,"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3",SFBODOKJTYAUCM-UHFFFAOYSA-N,35212-22-7,3747,3616,DTXSID5040679,13.5,279.104,4060,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000158
Menthyl isovalerate,O=C(OC1CC(CCC1C(C)C)C)CC(C)C,240.2089301,C15H28O2,"InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3",VYQSSWZYPCCBRN-UHFFFAOYSA-N,16409-46-4,565690,491742,DTXSID00861678,13.7,239.2019,5832,1642,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000159
Dehydroabietic acid,CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C,300.2089301,C20H28O2,"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",NFWKVWVWBFBAOV-MISYRCLQSA-N,1231-75-0,94391,85184,DTXSID8022163,13.9,299.201,5284,5427,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000160
Isotretinoin ,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C,300.2089301,C20H28O2,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",SHGAZHPCJJPHSC-XFYACQKRSA-N,4759-48-2,5282379,4445539,DTXSID4023177,13.9,299.201,5284,5427,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000161
Metandienone,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C,300.2089301,C20H28O2,"InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",XWALNWXLMVGSFR-HLXURNFRSA-N,72-63-9,6300,6061,DTXSID2023276,13.9,299.201,5284,5427,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000162
Norgesterone,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4,300.2089301,C20H28O2,"InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1",YPVUHOBTCWJYNQ-SLHNCBLASA-N,13563-60-5,65606,59047,DTXSID60159482,13.9,299.201,5284,5427,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000163
?-Linolenic acid,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,278.2245802,C18H30O2,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",VZCCETWTMQHEPK-QNEBEIHSSA-N,506-26-3,5280933,4444436,DTXSID7046170,14,277.2165,3480,2824,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000164
Piperonyl butoxide,c1cc2c(cc1CCCCC[O-])OCO2,207.1021193,C19H30O5,"InChI=1S/C12H15O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-6,8H,1-4,7,9H2/q-1",QIWPKTOFMCLRTQ-UHFFFAOYSA-N,51-03-6,53444614,25941895,NA,14.2,337.2037,2136,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000165
Medrogestone,CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)C(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,340.2402303,C23H32O2,"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1",HCFSGRMEEXUOSS-JXEXPEPMSA-N,977-79-7,9949848,8125459,DTXSID70878637,14.8,339.2326,2716,547,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000166
Hexyl dodecanoate ,CCCCCCCCCCCC(=O)OCCCCCC,284.2715304,C18H36O2,"InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3",CMBYOWLFQAFZCP-UHFFFAOYSA-N,34316-64-8,94454,85239,DTXSID6067830,14.9,283.2633,6660,4511,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000167
Stearic acid,CCCCCCCCCCCCCCCCCC(=O)O,284.2715304,C18H36O2,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,37343-44-5,5281,5091,DTXSID8021642,14.9,283.2633,6660,4425,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000168
Doxaprost ,OC(C)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)=O)CCCCC,352.2613596,C21H36O4,"InChI=1S/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17-,18-,21?/m1/s1",KTEHTTNELUAQFC-WJGHPKKGSA-N,51953-95-8,20055478,16736949,NA,15.5,351.2527,2516,0,M-H-,,Yes,Suspect,"mass accuracy, isotopic pattern, retention time prediction",,,L14000169
2-(2-aminoethoxy)-6-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)pyrimidin-4-amine,CN(C)CCOC1=NC(=NC(=C1)NCCOC)OCCN,299.1957397,C13H25N5O3,"InChI=1S/C13H25N5O3/c1-18(2)6-9-20-12-10-11(15-5-8-19-3)16-13(17-12)21-7-4-14/h10H,4-9,14H2,1-3H3,(H,15,16,17)",MEZMRDXFRRZJLG-UHFFFAOYSA-N,n/a,44577491,24714960,NA,5.1,300.202,269608,25356,M+H+,,Yes,Non-Target,Tentatively candidate,"89.0597, 114.0919",77,L14000172
(10E)-9-Hydroxy-13-oxo-10-octadecenoic acid,O=C(CCCCC)C/C=C/C(O)CCCCCCCC(=O)O,312.2300595,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,14,17,20H,2-9,11-13,15H2,1H3,(H,21,22)/b14-10+",HOWCTVFHRUJMDQ-GXDHUFHOSA-N,n/a,5282969,4446096,NA,11.1,311.2229,158286,21000,M-H-,,Yes,Non-Target,Tentatively candidate,"293.21222, 171.1027",116.7,L14000185
Metformin,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,,4091,3949,DTXSID2023270,1.64,130.10878,32818,n.a.,M+H+,,correct,Suspect,"Error=0.5ppm, Match=Metformin and MS/MS Score=0.446",,,L01000001
Diphenylpyraline,CN1CCC(CC1)OC(c2ccccc2)c3ccccc3,281.1779644,C19H23NO,"InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3",OWQUZNMMYNAXSL-UHFFFAOYSA-N,,3103,2992,DTXSID3022952,2.23,282.19035,18947.98648,n.a.,M+H+,,correct,Suspect,"Error=18.1ppm, Match=Diphenylpyraline and MS/MS Score=0.102",,,L01000038
Butorphanol,c1cc2c(cc1O)[C@@]34CCCC[C@]3([C@@H](C2)N(CC4)CC5CCC5)O,327.2198292,C21H29NO2,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1",IFKLAQQSCNILHL-QHAWAJNXSA-N,,5361092,16735714,DTXSID1022714,2.37,328.2316,105687.5447,20424.96103,M+H+,,correct,Suspect,"Error=13.7ppm, Match=Butorphanol and MS/MS Score=0.202",,,L01000116
Salmeterol,c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O,415.2722587,C25H37NO4,"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2",GIIZNNXWQWCKIB-UHFFFAOYSA-N,,5152,4968,DTXSID6023571,2.37,416.28454,78291.63304,8905.419794,M+H+,,correct,Suspect,"Error=12ppm, Match=Salmeterol and MS/MS Score=0.3",,,L01000118
fludroxycortide,C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F,436.226117,C24H33FO6,"InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",POPFMWWJOGLOIF-XWCQMRHXSA-N,,15209,14475,DTXSID2047434,2.37,437.2341,72775.28083,3890.16803,M+H+,,correct,Suspect,"Error=1.6ppm, Match=fludroxycortide and MS/MS Score=0.952",,,L01000120
Buphenine,CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O,299.188529,C19H25NO2,"InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3",PTGXAUBQBSGPKF-UHFFFAOYSA-N,,4567,4407,DTXSID4023387,2.38,300.20049,106903.4744,10646.82093,M+H+,,correct,Suspect,"Error=15.6ppm, Match=Buphenine and MS/MS Score=0.17",,,L01000291
Ajmaline,CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)c6ccccc6N4C,326.1994281,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1",CJDRUOGAGYHKKD-HEFSZTOGSA-N,,441080,10145712,DTXSID6045537,2.38,327.20142,180487.6264,9712.130237,M+H+,,correct,Suspect,"Error=16.2ppm, Match=Ajmaline and MS/MS Score=0.128",,,L01000314
Cinchocaine,CCCCOc1cc(c2ccccc2n1)C(=O)NCCN(CC)CC,343.2259772,C20H29N3O2,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",PUFQVTATUTYEAL-UHFFFAOYSA-N,,3025,2917,DTXSID3045271,2.38,344.22761,214230.9338,15305.47742,M+H+,,correct,Suspect,"Error=16.4ppm, Match=Cinchocaine and MS/MS Score=0.118",,,L01000328
Decoquinate,CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC,417.2515232,C24H35NO5,"InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)",JHAYEQICABJSTP-UHFFFAOYSA-N,,29112,27081,DTXSID5046851,2.38,418.26363,46382.79947,744.5704335,M+H+,,correct,Suspect,"Error=11.5ppm, Match=Decoquinate and MS/MS Score=0.202",,,L01000380
Tetryzoline,c1ccc2c(c1)CCCC2C3=NCCN3,200.1313485,C13H16N2,"InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)",BYJAVTDNIXVSPW-UHFFFAOYSA-N,84-22-0,5419,5226,DTXSID1047861,11.59,201.13874,7169.383912,n.a.,M+H+,,correct,Suspect,"Error=0.6ppm, Match=Tetryzoline and MS/MS Score=0.11",,,L01000891
Oxasulfuron,Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)C,406.0947053,C17H18N4O6S,"InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)",IOXAXYHXMLCCJJ-UHFFFAOYSA-N,,86443,77958,DTXSID4034364,11.81,407.09515,9208.642868,n.a.,M+H+,,correct,Suspect,"Error=16.8ppm, Match=Oxasulfuron and MS/MS Score=0.301",,,L01000919
Oxybutynin,CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O,357.2303939,C22H31NO3,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3",XIQVNETUBQGFHX-UHFFFAOYSA-N,,4634,4473,DTXSID0023406,12.01,358.24298,1447,n.a.,M+H+,,correct,Suspect,"Error=14.8ppm, Match=Oxybutynin and MS/MS Score=0.362",,,L01000942
Epinephrine,CNC[C@@H](c1ccc(c(c1)O)O)O,183.0895433,C9H13NO3,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",UCTWMZQNUQWSLP-VIFPVBQESA-N,,5816,5611,DTXSID5022986,12.55,184.09854,12125.98713,n.a.,M+H+,,correct,Suspect,"Error=9.4ppm, Match=Epinephrine and MS/MS Score=0.128",,,L01000995
Mirtazapine,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,265.1578976,C17H19N3,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",RONZAEMNMFQXRA-UHFFFAOYSA-N,61337-67-5,4205,4060,DTXSID0023325,12.57,266.16497,22387.65163,n.a.,M+H+,,correct,Suspect,"Error=0.8ppm, Match=Mirtazapine and MS/MS Score=0.191",,,L01001000
Tentoxin,C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\c2ccccc2)/C(=O)NCC(=O)N1C)C)CC(C)C,414.2267054,C22H30N4O4,"InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1",SIIRBDOFKDACOK-LFXZBHHUSA-N,,5281143,4444584,NA,13.68,415.23512,229609.5492,n.a.,M+H+,,correct,Suspect,"Error=2.7ppm, Match=Tentoxin and MS/MS Score=0.111",,,L01001158
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,13.76,515.2444,27959.40178,n.a.,M+H+,,correct,Suspect,"Error=0.5ppm, Match=Telmisartan and MS/MS Score=0.891",,,L01001171
Astemizole,COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F,458.2481898,C28H31FN4O,"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",GXDALQBWZGODGZ-UHFFFAOYSA-N,,2247,2160,DTXSID9020110,13.8,459.26138,154080.6731,n.a.,M+H+,,correct,Suspect,"Error=12.9ppm, Match=Astemizole and MS/MS Score=0.267",,,L01001172
Desoxycortone 21-(3-phenylpropionate),C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCc4ccccc4)CCC5=CC(=O)CC[C@]35C,462.2770097,C30H38O4,"InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1",WPQKMAWYKDSBAX-XLQNIAEWSA-N,,11869565,10043896,NA,13.82,463.27828,14980,n.a.,M+H+,,correct,Suspect,"Error=13ppm, Match=Desoxycortone 21-(3-phenylpropionate) and MS/MS Score=0.712",,,L01001176
Calteridol,CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O,404.2270994,C17H32N4O7,"InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)",IQUHNCOJRJBMSU-UHFFFAOYSA-N,,60715,54720,DTXSID20275657,14.37,405.23509,209287.9203,n.a.,M+H+,,correct,Suspect,"Error=1.8ppm, Match=Calteridol and MS/MS Score=0.904",,,L01001264
Tamoxifen,CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3,371.2249145,C26H29NO,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",NKANXQFJJICGDU-QPLCGJKRSA-N,,2733526,2015313,DTXSID1034187,15.17,372.23963,55488.87461,n.a.,M+H+,,correct,Suspect,"Error=20ppm, Match=Tamoxifen and MS/MS Score=0.166",,,L01001388
Terbuthylazine-desethyl,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,15.18,202.08525,27319.00948,n.a.,M+H+,,correct,Suspect,"Error=0.7ppm, Match=Terbuthylazine-desethyl and MS/MS Score=0.38",,,L01001389
Oxypendyl,c1ccc2c(c1)N(c3c(cccn3)S2)CCCN4CCN(CC4)CCO,370.1827325,C20H26N4OS,"InChI=1S/C20H26N4OS/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24/h1-3,5-8,25H,4,9-16H2",RUPOLIZWSDDWNJ-UHFFFAOYSA-N,,168893,147734,NA,15.4,371.18967,323581.0096,n.a.,M+H+,,correct,Suspect,"Error=0.9ppm, Match=Oxypendyl and MS/MS Score=0.157",,,L01001447
Tralkoxydim,CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)O,329.1990937,C20H27NO3,"InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+",DQFPEYARZIQXRM-LTGZKZEYSA-N,,-,10469196,NA,15.97,330.20608,29519.20443,n.a.,M+H+,,correct,Suspect,"Error=0.9ppm, Match=Tralkoxydim and MS/MS Score=0.189",,,L01001551
Cycluron,CN(C)C(=O)NC1CCCCCCC1,198.1732133,C11H22N2O,"InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",DQZCVNGCTZLGAQ-UHFFFAOYSA-N,2163-69-1,16554,15694,DTXSID8041824,16.1,199.18005,5991,n.a.,M+H+,,correct,Suspect,"Error=2.2ppm, Match=Cycluron and MS/MS Score=0.128",,,L01001589
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,16.23,216.1002,9873,n.a.,M+H+,,correct,Suspect,"Error=3.9ppm, Match=Atrazine and MS/MS Score=0.727",,,L01001621
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,,4284,4133,DTXSID2021995,16.32,192.13806,33949,n.a.,M+H+,,correct,Suspect,"Error=1.2ppm, Match=DEET and MS/MS Score=0.946",,,L01001648
Cortisone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,360.193674,C21H28O5,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",MFYSYFVPBJMHGN-ZPOLXVRWSA-N,,222786,193441,DTXSID5022857,16.35,361.20119,54898.40335,n.a.,M+H+,,correct,Suspect,"Error=0.7ppm, Match=Cortisone and MS/MS Score=0.237",,,L01001659
Hydrocortisone 21-acetate,CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,404.2198887,C23H32O6,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",ALEXXDVDDISNDU-JZYPGELDSA-N,,5744,5542,NA,16.44,405.2267,27049.78664,n.a.,M+H+,,correct,Suspect,"Error=1.1ppm, Match=Hydrocortisone 21-acetate and MS/MS Score=0.292",,,L01001683
Sulfisomidine,Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)N,278.0837467,C12H14N4O2S,"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",YZMCKZRAOLZXAZ-UHFFFAOYSA-N,,5343,5150,DTXSID1046390,16.58,279.0927,1700356.906,1155438.367,M+H+,,correct,Suspect,"Error=6ppm, Match=Sulfisomidine and MS/MS Score=0.284",,,L01001723
Paxilline,C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O,435.2409585,C27H33NO4,"InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1",ACNHBCIZLNNLRS-UBGQALKQSA-N,,105008,94753,NA,16.8,436.25048,43978.77108,6449.729909,M+H+,,correct,Suspect,"Error=5.1ppm, Match=Paxilline and MS/MS Score=0.227",,,L01001805
Sildenafil,CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C,474.2049244,C22H30N6O4S,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",BNRNXUUZRGQAQC-UHFFFAOYSA-N,,5212,5023,DTXSID6023579,17.19,475.22044,36822.51688,n.a.,M+H+,,correct,Suspect,"Error=17.3ppm, Match=Sildenafil and MS/MS Score=0.26",,,L01001989
Felbamate,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,238.0953569,C11H14N2O4,"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",WKGXYQFOCVYPAC-UHFFFAOYSA-N,25451-15-4,3331,3214,DTXSID9023041,17.26,239.10557,1619,n.a.,M+H+,,correct,Suspect,"Error=12.3ppm, Match=Felbamate and MS/MS Score=0.105",,,L01002002
Terbuthylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,,22206,20848,DTXSID4027608,17.62,230.1161,126617.8896,n.a.,M+H+,,correct,Suspect,"Error=2.6ppm, Match=Terbuthylazine and MS/MS Score=0.941",,,L01002126
Azoxystrobin,CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC,403.1168206,C22H17N3O5,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,131860-33-8,3034285,2298772,DTXSID0032520,17.85,404.1241,10337.93968,n.a.,M+H+,,correct,Suspect,"Error=0ppm, Match=Azoxystrobin and MS/MS Score=0.66",,,L01002228
Fluspirilen,c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,475.2435191,C29H31F2N3O,"InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)",QOYHHIBFXOOADH-UHFFFAOYSA-N,,3396,3279,DTXSID7045152,18.06,476.2489,13347.21755,n.a.,M+H+,,correct,Suspect,"Error=4ppm, Match=Fluspirilen and MS/MS Score=0.581",,,L01002288
carfentanil,CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCc3ccccc3)C(=O)OC,394.2256428,C24H30N2O3,"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3",YDSDEBIZUNNPOB-UHFFFAOYSA-N,,62156,55986,DTXSID40208427,18.14,395.23939,188850.9573,n.a.,M+H+,,correct,Suspect,"Error=16.4ppm, Match=carfentanil and MS/MS Score=0.627",,,L01002308
Physcion,Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)OC)C2=O,284.0684735,C16H12O5,"InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3",FFWOKTFYGVYKIR-UHFFFAOYSA-N,,10639,10193,DTXSID20200101,18.22,285.07915,1336,n.a.,M+H+,,correct,Suspect,"Error=11.9ppm, Match=Physcion and MS/MS Score=0.108",,,L01002331
Nalidixic acid,CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O,232.0847922,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",MHWLWQUZZRMNGJ-UHFFFAOYSA-N,,4421,4268,DTXSID3020912,18.28,233.09495,11235.95865,n.a.,M+H+,,correct,Suspect,"Error=12.3ppm, Match=Nalidixic acid and MS/MS Score=0.312",,,L01002355
Quinaprilat,C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O,410.1841719,C23H26N2O5,"InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1",FLSLEGPOVLMJMN-YSSFQJQWSA-N,,107994,97106,NA,18.33,411.19827,48080,n.a.,M+H+,,correct,Suspect,"Error=16.6ppm, Match=Quinaprilat and MS/MS Score=0.239",,,L01002368
perimethazine,CC(CN1CCC(CC1)O)CN2c3ccccc3Sc4c2cc(cc4)OC,384.1871491,C22H28N2O2S,"InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3",WYRWAVVTDKZRIJ-UHFFFAOYSA-N,,62870,56600,NA,18.66,385.19211,44251.46426,n.a.,M+H+,,correct,Suspect,"Error=6ppm, Match=perimethazine and MS/MS Score=0.189",,,L01002555
Ipronidazole,CC(C)c1ncc(n1C)[N+](=O)[O-],169.0851266,C7H11N3O2,"InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3",NTAFJUSDNOSFFY-UHFFFAOYSA-N,,26951,25097,DTXSID7046839,18.75,170.09488,2616,n.a.,M+H+,,correct,Suspect,"Error=14.6ppm, Match=Ipronidazole and MS/MS Score=0.102",,,L01002608
Diphenylamine,c1ccc(cc1)Nc2ccccc2,169.0891494,C12H11N,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",DMBHHRLKUKUOEG-UHFFFAOYSA-N,,11487,11003,DTXSID4021975,18.75,170.09572,2649,n.a.,M+H+,,correct,Suspect,"Error=4.2ppm, Match=Diphenylamine and MS/MS Score=0.75",,,L01002609
Dextromethorphan,O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C,271.1936144,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m1/s1",MKXZASYAUGDDCJ-KBAYOESNSA-N,,6916184,19951816,NA,18.82,272.20062,89998.11207,n.a.,M+H+,,correct,Suspect,"Error=1ppm, Match=Dextromethorphan and MS/MS Score=0.158",,,L01002633
Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,18.82,284.14058,36606.11896,n.a.,M+H+,,correct,Suspect,"Error=2.1ppm, Match=Metolachlor and MS/MS Score=0.87",,,L01002635
Homatropine,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c3ccccc3)O,275.1521435,C16H21NO3,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?",ZTVIKZXZYLEVOL-MCOXGKPRSA-N,,-,16498795,DTXSID6044014,19.37,276.15917,20780.39952,n.a.,M+H+,,correct,Suspect,"Error=0.9ppm, Match=Homatropine and MS/MS Score=0.277",,,L01003027
Quinapril,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O,438.2154721,C25H30N2O5,"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1",JSDRRTOADPPCHY-HSQYWUDLSA-N,,54892,49565,DTXSID4023547,19.39,439.22929,47476.04637,n.a.,M+H+,,correct,Suspect,"Error=14.9ppm, Match=Quinapril and MS/MS Score=0.263",,,L01003043
Triphenylphosphate,C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,326.0707956,C18H15O4P,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",XZZNDPSIHUTMOC-UHFFFAOYSA-N,115-86-6,8289,7988,DTXSID1021952,19.64,327.07759,19944.4286,16288.19481,M+H+,,correct,Suspect,"Error=1.5ppm, Match=Triphenylphosphate and MS/MS Score=0.689",,,L01003197
THC-COOH,CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C(O)=O)2)C(C)(C)1,344.1987594,C21H28O4,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)",YOVRGSHRZRJTLZ-UHFFFAOYSA-N,,107885,97019,DTXSID8074788,19.69,345.20624,27856.29275,n.a.,M+H+,,correct,Suspect,"Error=0.6ppm, Match=THC-COOH and MS/MS Score=0.587",,,L01003210
Dipyridamole,C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO,504.3172518,C24H40N8O4,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",IZEKFCXSFNUWAM-UHFFFAOYSA-N,,3108,2997,DTXSID6040668,20.08,505.31613,140026,n.a.,M+H+,,correct,Suspect,"Error=16.6ppm, Match=Dipyridamole and MS/MS Score=0.423",,,L01003509
Eprazinone,CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3,380.2463783,C24H32N2O2,"InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3",BSHWLCACYCVCJE-UHFFFAOYSA-N,,3245,3132,DTXSID1048336,20.29,381.25992,20688.12283,n.a.,M+H+,,correct,Suspect,"Error=16.4ppm, Match=Eprazinone and MS/MS Score=0.256",,,L01003638
Dopexamine,c1ccc(cc1)CCNCCCCCCNCCc2ccc(c(c2)O)O,356.2463783,C22H32N2O2,"InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2",RYBJORHCUPVNMB-UHFFFAOYSA-N,,55483,50102,DTXSID2048666,20.43,357.25974,66194.88576,92159.53406,M+H+,,correct,Suspect,"Error=17ppm, Match=Dopexamine and MS/MS Score=0.63",,,L01003740
Levocabastine,C[C@H]1[C@@](CCN(C1)[C@H]2CC[C@@](CC2)(c3ccc(cc3)F)C#N)(C(=O)O)c4ccccc4,420.2213064,C26H29FN2O2,"InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1",ZCGOMHNNNFPNMX-KYTRFIICSA-N,,-,16736421,DTXSID1048548,20.44,421.23146,8667,n.a.,M+H+,,correct,Suspect,"Error=6.8ppm, Match=Levocabastine and MS/MS Score=0.45",,,L01003751
hydroxyprogesterone acetate,CC(=O)[C@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,330.2194948,C23H32O4,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16?,17?,18?,19?,20?,21-/m0/s1",DBPWSSGDRRHUNT-KQMXEUTGSA-N,,12624853,21470552,NA,20.56,373.23765,192099.062,n.a.,M+H+,,correct,Suspect,"Error=0.8ppm, Match=hydroxyprogesterone acetate and MS/MS Score=0.266",,,L01003796
Trimethobenzamide,CN(C)CCOc1ccc(cc1)CNC(=O)c2cc(c(c(c2)OC)OC)OC,388.199822,C21H28N2O5,"InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)",FEZBIKUBAYAZIU-UHFFFAOYSA-N,,5577,5375,DTXSID8023711,20.56,389.212,6350.122091,n.a.,M+H+,,correct,Suspect,"Error=12.6ppm, Match=Trimethobenzamide and MS/MS Score=0.29",,,L01003797
Gestodene,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC,310.1932801,C21H26O2,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",IMSSROKUHAOUJS-MJCUULBUSA-N,,6291,6054,DTXSID0020814,20.67,311.20215,47036.8888,n.a.,M+H+,,correct,Suspect,"Error=5.1ppm, Match=Gestodene and MS/MS Score=0.141",,,L01003831
Bensulfuron-methyl,COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC,410.0896199,C16H18N4O7S,"InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)",XMQFTWRPUQYINF-UHFFFAOYSA-N,,54960,49630,DTXSID7024164,20.7,411.09363,373285.5893,798600.7672,M+H+,,correct,Suspect,"Error=8ppm, Match=Bensulfuron-methyl and MS/MS Score=0.351",,,L01003876
Bioresmethrin,CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cc(oc2)Cc3ccccc3)C,338.1881947,C22H26O3,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1",VEMKTZHHVJILDY-UXHICEINSA-N,,162381,142577,DTXSID2034382,20.76,339.1983,19316.65709,n.a.,M+H+,,correct,Suspect,"Error=8.3ppm, Match=Bioresmethrin and MS/MS Score=0.114",,,L01003927
2-Nitrobenzaldehyde Semicarbazone,c1ccc(c(c1)/C=N/NC(=O)N)[N+](=O)[O-],208.0596401,C8H8N4O3,"InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+",OEOKLBSECDAYSM-BJMVGYQFSA-N,,6870110,5264431,NA,20.77,209.06594,34518.68259,n.a.,M+H+,,correct,Suspect,"Error=4.7ppm, Match=2-Nitrobenzaldehyde Semicarbazone and MS/MS Score=0.109",,,L01003932
"estr-4-ene-3,17-dione",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34,272.17763,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1",JRIZOGLBRPZBLQ-QXUSFIETSA-N,,92834,83803,NA,20.95,273.1842,151778.8176,2435.690206,M+H+,,correct,Suspect,"Error=2.6ppm, Match=estr-4-ene-3,17-dione and MS/MS Score=0.236",,,L01004027
Aspercolorin,COc1ccc2c(c1)C(=O)NC(C(=O)NCCC(=O)N3CCCC3C(=O)N2)Cc4ccccc4,464.20597,C25H28N4O5,"InChI=1S/C25H28N4O5/c1-34-17-9-10-19-18(15-17)23(31)28-20(14-16-6-3-2-4-7-16)24(32)26-12-11-22(30)29-13-5-8-21(29)25(33)27-19/h2-4,6-7,9-10,15,20-21H,5,8,11-14H2,1H3,(H,26,32)(H,27,33)(H,28,31)",KABHYYPZHZXPIU-UHFFFAOYSA-N,29123-52-2,101982325,32820044,NA,21.6,465.21332,52619.88633,n.a.,M+H+,,correct,Suspect,"Error=0.2ppm, Match=Aspercolorin and MS/MS Score=0.863",,,L01004500
benazepril,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)O,424.199822,C24H28N2O5,"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1",XPCFTKFZXHTYIP-PMACEKPBSA-N,,5362124,4514935,DTXSID5022645,21.78,425.21409,7161,n.a.,M+H+,,correct,Suspect,"Error=16.4ppm, Match=benazepril and MS/MS Score=0.495",,,L01004876
Azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,748.5085257,C38H72N2O12,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",MQTOSJVFKKJCRP-BICOPXKESA-N,83905-01-5,447043,10482163,DTXSID8030760,21.79,749.51384,299906.2658,n.a.,M+H+,,correct,Suspect,"Error=2.6ppm, Match=Azithromycin and MS/MS Score=0.365",,,L01004886
Cycloechinulin,Cc1ccc(cc1)c2c(n3cc(ccc3n2)C(=O)OC)CC(=O)N(C)C,351.1582915,C20H21N3O3,"InChI=1S/C20H21N3O3/c1-13-5-7-14(8-6-13)19-16(11-18(24)22(2)3)23-12-15(20(25)26-4)9-10-17(23)21-19/h5-10,12H,11H2,1-4H3",PJGUQNRCDQDKRX-UHFFFAOYSA-N,,16088234,17246861,NA,21.96,352.16917,49915.41341,75918.94965,M+H+,,correct,Suspect,"Error=10.2ppm, Match=Cycloechinulin and MS/MS Score=0.677",,,L01005089
fludrocortisone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,380.1999022,C21H29O5F,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",AAXVEMMRQDVLJB-BULBTXNYSA-N,,31378,29111,DTXSID7023061,22.09,381.20657,22690,n.a.,M+H+,,correct,Suspect,"Error=1.6ppm, Match=fludrocortisone and MS/MS Score=0.862",,,L01005199
Oxetacaine,CC(C)(Cc1ccccc1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc2ccccc2,467.3147922,C28H41N3O3,"InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3",FTLDJPRFCGDUFH-UHFFFAOYSA-N,,4621,4460,DTXSID0025818,22.11,468.32889,22405.97066,n.a.,M+H+,,correct,Suspect,"Error=14.6ppm, Match=Oxetacaine and MS/MS Score=0.168",,,L01005217
Dodemorph,CC1CN(CC(O1)C)C2CCCCCCCCCCC2,281.2718647,C18H35NO,"InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3",JMXKCYUTURMERF-UHFFFAOYSA-N,,61899,55760,DTXSID5041019,22.91,282.27903,60807.83449,n.a.,M+H+,,correct,Suspect,"Error=0.4ppm, Match=Dodemorph and MS/MS Score=0.138",,,L01005730
alverine,CCN(CCCc1ccccc1)CCCc2ccccc2,281.2143499,C20H27N,"InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3",ZPFXAOWNKLFJDN-UHFFFAOYSA-N,,3678,3550,DTXSID0048557,23.62,282.22109,4614.211101,6716.660559,M+H+,,correct,Suspect,"Error=1.9ppm, Match=alverine and MS/MS Score=0.189",,,L01006138
Benzethonium,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2,412.3215546,C27H42NO2,"InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1",SIYLLGKDQZGJHK-UHFFFAOYSA-N,,2335,2245,DTXSID5046984,24.4,413.32418,340733.129,10953.09347,M+H+,,correct,Suspect,"Error=11.2ppm, Match=Benzethonium and MS/MS Score=0.948",,,L01006316
Terbutryn,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,,13450,12874,DTXSID3024318,15.31,242.14316,70102.31208,N/A,M+H+,,,Target-q,reference standard,,,L01000023
Iopamidol,CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I,776.8541087,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)",XQZXYNRDCRIARQ-UHFFFAOYSA-N,,3734,3603,DTXSID90860751,2.36,777.86045,3452.387062,N/A,M+H+,,,Target-q,reference standard,,,L01000103
Iohexol,OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO,820.8803234,C19H26I3N3O9,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)",NTHXOOBQLCIOLC-UHFFFAOYSA-N,,3730,3599,DTXSID6023157,2.36,821.88596,861.1089468,N/A,M+H+,,,Target-q,reference standard,,,L01000104
Acyclovir,c1nc2c(=O)[nH]c(nc2n1COCCO)N ,225.0861892,C8H11N5O3,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",MKUXAQIIEYXACX-UHFFFAOYSA-N,,2022,1945,DTXSID1022556,2.38,226.08676,44302.94151,3243.051547,M+H+,,,Target-q,reference standard,,,L01000214
Atenolol,CC(C)NCC(COc1ccc(cc1)CC(=O)N)O,266.1630426,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,,-,2162,DTXSID2022628,2.38,267.1707,95571.46805,3474.748858,M+H+,,,Target-q,reference standard,,,L01000266
Sotalol,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,272.1194635,C12H20N2O3S,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",ZBMZVLHSJCTVON-UHFFFAOYSA-N,3930-20-9,5253,5063,DTXSID0023589,2.38,273.12642,136543.0644,5436.277208,M+H+,,,Target-q,reference standard,,,L01000268
Iomeprol,Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO,776.8541087,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)",NJKDOADNQSYQEV-UHFFFAOYSA-N,,3731,3600,DTXSID1049061,4.45,777.86283,1830.046269,N/A,M+H+,,,Target-q,reference standard,,,L01000779
Phenylbenzimidazole sulfonic aci,C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O,274.0412132,C13H10N2O3S,"InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)",UVCJGUGAGLDPAA-UHFFFAOYSA-N,27503-81-7,33919,31267,DTXSID3038852,11.01,275.04814,35077.55256,N/A,M+H+,,,Target-q,reference standard,,,L01000850
Tramadol,COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,,33741,31105,DTXSID90858931,11.51,264.19559,20922.44757,N/A,M+H+,,,Target-q,reference standard,,,L01000885
Metoprolol,CC(C)NCC(COc1ccc(cc1)CCOC)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,,4171,4027,DTXSID2023309,11.87,268.18674,322010.5196,N/A,M+H+,,,Target-q,reference standard,,,L01000924
Benzotriazole,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,,7220,6950,DTXSID6020147,11.99,120.05565,149237.0106,N/A,M+H+,,,Target-q,reference standard,,,L01000937
4/5-Methyl-Benzotriazole,CC1=CC2=C(C=C1)NN=N2,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,,8705,8381,DTXSID1038743,13.25,134.0713,347081.2489,N/A,M+H+,,,Target-q,reference standard,,,L01001100
Sulfamethoxazole,O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,13.58,254.0592,63547.61694,N/A,M+H+,,,Target-q,reference standard,,,L01001147
"5,6-Dimethyl-Benzotriazole",Cc1cc2c(cc1C)n[nH]n2,147.0796473,C8H9N3,"InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)",MVPKIPGHRNIOPT-UHFFFAOYSA-N,,77849,70242,DTXSID70881186,13.68,148.07559,22320.7499,N/A,M+H+,,,Target-q,reference standard,,,L01001155
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,,2554,2457,DTXSID4022731,15.1,237.10204,476152.155,N/A,M+H+,,,Target-q,reference standard,,,L01001373
Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,,4616,4455,DTXSID1021087,15.4,287.05829,32848.01351,N/A,M+H+,,,Target-q,reference standard,,,L01001446
TCEP (Tris(2-chloroethyl) phosphate),ClCCOP(=O)(OCCCl)OCCCl,283.9538785,C6H12Cl3O4P,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",HQUQLFOMPYWACS-UHFFFAOYSA-N,,8295,7994,DTXSID5021411,15.68,284.96044,18834.41,2220.741332,M+H+,,,Target-q,reference standard,,,L01001484
Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,,3120,3008,DTXSID0020446,16.41,233.02379,12911.47396,N/A,M+H+,,,Target-q,reference standard,,,L01001672
TCPP (Tris(2-chloroisopropyl) phosphate),CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,,26176,24387,DTXSID5026259,17.58,327.00782,423569.0972,85362.11199,M+H+,,,Target-q,reference standard,,,L01002103
Tebuconazole,Clc1ccc(cc1)CCC(O)(C(C)(C)C)Cn2ncnc2,307.14514,C16H22ClN3O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,,86102,77680,DTXSID9032113,18.34,308.15244,35882.08854,N/A,M+H+,,,Target-q,reference standard,,,L01002372
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,,5656,5454,DTXSID6023737,18.98,278.21829,8828.532831,N/A,M+H+,,,Target-q,reference standard,,,L01002811
Propiconazole,Clc1ccc(c(Cl)c1)C2(OCC(O2)CCC)Cn3ncnc3,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,,43234,39402,DTXSID8024280,19.04,342.07697,22027.41692,3099.997618,M+H+,,,Target-q,reference standard,,,L01002846
"TDCPP (Tris(1,3-dichloro-2-propyl)phosphate)",C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,427.8839117,C9H15Cl6O4P,"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",ASLWPAWFJZFCKF-UHFFFAOYSA-N,,26177,24388,DTXSID9026261,19.1,430.88762,15630.29129,85362.11199,M+H+,,,Target-q,reference standard,,,L01002882
"TBP (Tributyl phosphate, n + iso)",CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,,31357,29090,DTXSID3021986,19.72,267.17214,317247.7182,51186.333,M+H+,,,Target-q,reference standard,,,L01003235
TBEP (Tris(2-butoxyethyl) Phosphate),CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,398.2433402,C18H39O7P,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,,6540,6292,DTXSID5021758,20.44,399.25051,105482.8263,93671.83058,M+H+,,,Target-q,reference standard,,,L01003750
Ethidimuron (Sulfadiazole),CCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC,264.0350822,C7H12N4O3S2,"InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)",KCOCSOWTADCKOL-UHFFFAOYSA-N,30043-49-3,91596,82706,DTXSID8035005,8.092,287.0247,3611,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",208.0209,,L04000060
Medazepam,CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,270.0923762,C16H15ClN2,"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3",YLCXGBZIZBEVPZ-UHFFFAOYSA-N,364854,4041,3901,DTXSID1048708,15.511,271.1001,21734,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",91.0542,,L04000084
JWH-018 (N-(n-pentanoic acid),CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,341.1779644,C24H21NO3,"InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3",JDNLPKCAXICMBW-UHFFFAOYSA-N,,10382701,8558143,DTXSID10175117,12.811,372.1589,25501,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",155.04915,,L04000073
Imipramine,CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,280.1939488,C19H24N2,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",BCGWQEUPMDMJNV-UHFFFAOYSA-N,50-49-7,3696,3568,DTXSID1043881,12.803,281.2019,9735,153,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",208.1121,,L04000071
Butalbital,CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C,224.1160924,C11H16N2O3,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",UZVHFVZFNXBMQJ-UHFFFAOYSA-N,77-26-9,2481,2387,DTXSID6022711,9.108,223.1079,1553,71,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",180.103,,L04000162
Nortriptyline,CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,263.1673997,C19H21N,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",PHVGLTMQBUFIQQ-UHFFFAOYSA-N,72-69-5,4543,4384,DTXSID9023384,12.803,281.2029,11191,121,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",91.0542,,L04000108
7-Aminoflunitrazepam,CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F,283.1120903,C16H14FN3O,"InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3",LTCDLGUFORGHGY-UHFFFAOYSA-N,34084-50-9,92294,83325,DTXSID40187682,9.464,284.1199,28312,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",135.0917,,L04000004
Quetiapine,C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,383.166748,C21H25N3O2S,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",URKOMYMAXPYINW-UHFFFAOYSA-N,111974-69-7,5002,4827,DTXSID9023546,13.109,384.1745,29032,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",253.0794,,L04000133
Zopiclone,CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,388.1050661,C17H17ClN6O3,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3",GBBSUAFBMRNDJC-UHFFFAOYSA-N,43200-80-2,5735,5533,DTXSID4041155,9.489,389.1129,1596,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",245.022,,L04000151
Alfentanil,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,416.2535889,C21H32N6O3,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",IDBPHNDTYPBSNI-UHFFFAOYSA-N,71195-58-9,51263,46451,DTXSID9022570,13.952,417.2612,106254,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",268.1768,,L04000006
Flumazenil,CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,303.1019195,C15H14FN3O3,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",OFBIFZUFASYYRE-UHFFFAOYSA-N,78755-81-4,3373,3256,DTXSID2023064,10.622,326.0917,4514,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",258.0673,,L04000065
Cocaethylene,O=C(O[C@H]1C[C@H]2N(C)[C@@H]([C@H]1C(=O)OCC)CC2)c3ccccc3,317.1627082,C18H23NO4,"InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1",NMPOSNRHZIWLLL-XUWVNRHRSA-N,529-38-4,644006,559082,DTXSID20873213,9.839,318.1705,39602,412,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",196.1332,,L04000040
Propafenone,CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,341.1990937,C21H27NO3,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",JWHAUXFOSRPERK-UHFFFAOYSA-N,54063-53-5,4932,4763,DTXSID9045184,12.581,342.2068,27325,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",116.107,,L04000129
Risperidone,CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,410.2118043,C23H27FN4O2,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",RAPZEAPATHNIPO-UHFFFAOYSA-N,106266-06-2,5073,4895,DTXSID8045193,10.69,411.2195,3604,205,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",191.1179,,L04000134
Zolpidem,CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,307.1684623,C19H21N3O,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",ZAFYATHCZYHLPB-UHFFFAOYSA-N,82626-48-0,5732,5530,DTXSID7045946,11.9,308.1762,25394,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",235.123,,L04000150
Haloperidol,C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,375.1401349,C21H23ClFNO2,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",LNEPOXFFQSENCJ-UHFFFAOYSA-N,52-86-8,3559,3438,DTXSID4034150,11.815,376.1479,9864,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",165.071,,L04000068
17-beta Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,272.17763,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",VOXZDWNPVJITMN-ZBRFXRBCSA-N,50-28-2,5757,5554,DTXSID0020573,12.283,271.1776,222885,174,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",239.0594,,L04000158
Clavunalate Lithium,[LiH].C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O,207.071902,C8H8LiNO5,"InChI=1S/C8H9NO5.Li.H/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;;/h1,6-7,10H,2-3H2,(H,12,13);;/b4-1-;;/t6-,7-;;/m1../s1",TZEKKJSZIPSHNY-ZOBQOELFSA-N,,-,21111739,NA,5.983,254.05939,106654,834,M+H+,,No,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000156
Trazodone,C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,371.151288,C19H22ClN5O,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",PHLBKPHSAVXXEF-UHFFFAOYSA-N,19794-93-5,5533,5332,DTXSID5045043,12.811,372.1589,25504,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",176.0818,,L04000145
Metazachlor,CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl,277.0981898,C14H16ClN3O,"InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3",STEPQTYSZVCJPV-UHFFFAOYSA-N,67129-08-2,49384,44885,DTXSID4058156,12.777,300.0879,22378,145,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",134.0964,,L04000087
Paroxetine,C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,329.1427217,C19H20FNO3,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",AHOUBRCZNHFOSL-YOEHRIQHSA-N,61869-08-7,43815,39888,DTXSID3023425,12.266,330.1506,9295,116,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",192.1183,,L04000118
Cocaine,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC,303.1470582,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",ZPUCINDJVBIVPJ-LJISPDSOSA-N,50-36-2,446220,10194104,DTXSID2038443,8.808,304.155,12662,156,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",182.1176,,L04000041
Paliperidone (9-Hydroxyrisperidone),CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,426.2067189,C23H27FN4O3,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1",PMXMIIMHBWHSKN-LJQANCHMSA-N,144598-75-4,9802545,7978307,DTXSID7049059,9.83,427.2147,40263,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",207.1128,,L04000117
Carbetamide,O=C(O[C@@H](C(=O)NCC)C)Nc1ccccc1,236.1160924,C12H16N2O3,"InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1",AMRQXHFXNZFDCH-SECBINFHSA-N,16118-49-3,152031,133997,NA,10.631,259.1058,31495,803,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",120.0444,,L04000027
Citalopram,CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,324.1637915,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",WSEQXVZVJXJVFP-UHFFFAOYSA-N,59729-33-8,2771,2669,DTXSID8022826,11.005,325.1716,53255,709,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",109.0448,,L04000034
Dihydrocodeine,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O,301.1677936,C18H23NO3,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",RBOXVHNMENFORY-DNJOTXNNSA-N,125-28-0,5284543,4447600,DTXSID5022936,5.844,302.1754,34063,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",199.0754,,L04000053
Ketamine,CNC1(CCCCC1=O)C2=CC=CC=C2Cl,237.0920418,C13H16ClNO,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",YQEZLKZALYSWHR-UHFFFAOYSA-N,6740-88-1,3821,3689,DTXSID8023187,8.808,238.0999,56191,224,M+H+,,Yes,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000075
Desipramine,CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,266.1782987,C18H22N2,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",HCYAFALTSJYZDH-UHFFFAOYSA-N,50-47-5,2995,2888,DTXSID6022896,12.76,267.1864,54834,822,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",208.1121,,L04000048
Dothiepin,CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31,295.1394707,C19H21NS,"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",PHTUQLWOUWZIMZ-GZTJUZNOSA-N,113-53-1,5284550,4447605,DTXSID30873547,12.36,296.1473,61825,172,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",218.109,,L04000057
Clobazam (Urbadan),CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,300.0665553,C16H13ClN2O2,"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3",CXOXHMZGEKVPMT-UHFFFAOYSA-N,22316-47-8,2789,2687,DTXSID2046759,13.126,323.0563,26107,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",259.06326,,L04000035
Flupentixol,OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,434.1639691,C23H25F3N2OS,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-",NJMYODHXAKYRHW-DVZOWYKESA-N,2709-56-0,5281881,4445173,DTXSID9046310,15.409,435.1723,180094,312,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",100.0757,,L04000066
Metamitron,CC1=NN=C(C(=O)N1N)C2=CC=CC=C2,202.0854609,C10H10N4O,"InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3",VHCNQEUWZYOAEV-UHFFFAOYSA-N,41394-05-2,38854,35563,DTXSID7047568,8.408,203.0931,39628,155,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",175.0978,,L04000086
Secobarbital,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,238.1317424,C12H18N2O3,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",KQPKPCNLIDLUMF-UHFFFAOYSA-N,76-73-3,5193,5005,DTXSID6044145,12.486,237.1236,397714,,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",194.1187,,L04000167
Ritalinic acid,C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O,219.1259288,C13H17NO2,"InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)",INGSNVSERUZOAK-UHFFFAOYSA-N,19395-41-6,86863,78360,DTXSID20864888,7.769,220.1337,95298,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",84.0808,,L04000135
Atrazine-desisopropyl (Deisopropylatrazine),CCNC1=NC(=NC(=N1)N)Cl,173.0468229,C5H8ClN5,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,1007-28-9,13878,13278,DTXSID0037495,7.488,174.0543,36437,77,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",68.0243,,L04000018
Methylphenidate,COC(=O)C(C1CCCCN1)C2=CC=CC=C2,233.1415788,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",DUGOZIWVEXMGBE-UHFFFAOYSA-N,113-45-1,4158,4015,DTXSID5023299,9.464,234.1496,109184,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",56.0495,,L04000090
Clozapine,CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,326.1298243,C18H19ClN4,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",QZUDBNBUXVUHMW-UHFFFAOYSA-N,5786-21-0,-,10442628,DTXSID5022855,12.624,327.1375,2036362,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",270.0793,,L04000039
Normeperidine (Norpethidine),CCOC(=O)C1(CCNCC1)C2=CC=CC=C2,233.1415788,C14H19NO2,"InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3",QKHMFBKXTNQCTM-UHFFFAOYSA-N,77-17-8,32414,30039,DTXSID50227806,9.464,234.1496,109181,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",160.1121,,L04000106
Chloridazon (PAC),C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,221.0355896,C10H8ClN3O,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,1698-60-8,15546,14790,DTXSID3034872,8.714,244.0253,15914,372,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",104.0495,,L04000030
4-Chlorophenol,c1cc(ccc1O)Cl,128.0028925,C6H5ClO,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,106-48-9,4684,13875219,DTXSID1021871,0.843,127.0018,832964,135,M-H-,,Yes,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000160
Hydromorphone,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4,285.1364935,C17H19NO3,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",WVLOADHCBXTIJK-YNHQPCIGSA-N,466-99-9,5284570,4447624,DTXSID8023133,4.225,286.1444,55204,213,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",153.0699,,L04000070
Temazepam,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,300.0665553,C16H13ClN2O2,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",SEQDDYPDSLOBDC-UHFFFAOYSA-N,846-50-4,5391,5198,DTXSID8021309,13.126,323.0563,26106,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",255.0684,,L04000139
Promazine,CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31,284.1347196,C17H20N2S,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",ZGUGWUXLJSTTMA-UHFFFAOYSA-N,58-40-2,4926,4757,DTXSID2023517,12.504,285.142,174796,621,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",86.09643,,L04000126
Morphine,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O,285.1364935,C17H19NO3,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",BQJCRHHNABKAKU-KBQPJGBKSA-N,57-27-2,5288826,4450907,DTXSID9023336,4.225,286.1444,55204,230,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",165.0699,,L04000096
Nordiazepam,C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3,270.0559907,C15H11ClN2O,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",AKPLHCDWDRPJGD-UHFFFAOYSA-N,1088-11-5,2997,2890,DTXSID2049000,13.629,271.0639,26104,6151,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",140.0257,,L04000104
Cyanazine (Fortrol),CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,240.0890221,C9H13ClN6,"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",MZZBPDKVEFVLFF-UHFFFAOYSA-N,21725-46-2,30773,28552,DTXSID1023990,10.878,263.0788,9334,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",68.0243,,L04000046
Phenytoin,C1=CC=C(C=C1)C2(C(=O)N=C(N2)O)C3=CC=CC=C3,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",CXOFVDLJLONNDW-UHFFFAOYSA-N,57-41-0,1775,1710,DTXSID8020541,10.827,275.0795,36435,371,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",182.0964,,L04000122
Amisulpride,CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,369.1722273,C17H27N3O4S,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,71675-85-9,2159,2074,DTXSID5042613,6.968,370.1801,124792,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",242.0482,,L04000012
Naltrexone,C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O,341.1627082,C20H23NO4,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",DQCKKXVULJGBQN-XFWGSAIBSA-N,16590-41-3,5360515,4514524,DTXSID4046313,6.363,342.1704,115650,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",324.1594,,L04000098
Metoxuron,CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl,228.0665553,C10H13ClN2O2,"InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)",DSRNRYQBBJQVCW-UHFFFAOYSA-N,19937-59-8,29863,27749,DTXSID1042158,10.171,229.0743,55331,401,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",72.0444,,L04000093
N-Desmethylclozapine,C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,312.1141742,C17H17ClN4,"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2",JNNOSTQEZICQQP-UHFFFAOYSA-N,6104-71-8,-,14126465,DTXSID0042616,11.832,313.1219,22320,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",192.0682,,L04000100
Prazepam,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,324.1029408,C19H17ClN2O,"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",MWQCHHACWWAQLJ-UHFFFAOYSA-N,2955-38-6,4890,4721,DTXSID4021181,15.239,325.11025,37526,1508,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",271.0633,,L04000124
"MDA / 3,4-Methylendioxyamphetamine",CC(CC1=CC2=C(C=C1)OCO2)N,179.0946287,C10H13NO2,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",NGBBVGZWCFBOGO-UHFFFAOYSA-N,4764-17-4,1614,1555,DTXSID40859958,6.832,180.1021,44645,128,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",163.07536,,L04000081
Acetylcodeine,O=C(O[C@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C)C,341.1627082,C20H23NO4,"InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1",MFXFQKMUCYHPFQ-BKRJIHRRSA-N,6703-27-1,5486550,4588962,NA,6.363,342.1704,115654,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",225.091,,L04000005
Promethazine,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C,284.1347196,C17H20N2S,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",PWWVAXIEGOYWEE-UHFFFAOYSA-N,60-87-7,4927,4758,DTXSID7023518,12.504,285.1426,185554,635,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",86.09643,,L04000127
Oxymorphone,CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O,301.1314081,C17H19NO4,"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3",UQCNKQCJZOAFTQ-UHFFFAOYSA-N,76-41-5,4639,4478,NA,4.413,302.1393,81525,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",284.1281,,L04000116
Lidocaine,CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,8.723,235.1811,824815,707,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",86.0964,,L04000077
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,12.717,207.1493,135182,192,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",72.04439,,L04000072
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,5656,5454,DTXSID6023737,10.554,278.2119,1274516,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.0651,,L04000148
Primidone,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,218.1055277,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",DQMZLTXERSFNPB-UHFFFAOYSA-N,125-33-7,4909,4740,DTXSID7023510,10.878,219.11281,10586,1040,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",91.05423,,L04000125
Trimipramine,CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C,294.2095988,C20H26N2,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",ZSCDBOWYZJWBIY-UHFFFAOYSA-N,739-71-9,5584,5382,DTXSID8023715,13.365,295.218,181044,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",100.1121,,L04000147
Norfentanyl,CCC(=O)N(C1CCNCC1)C2=CC=CC=C2,232.1575633,C14H20N2O,"InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3",PMCBDBWCQQBSRJ-UHFFFAOYSA-N,1609-66-1,259381,227671,DTXSID2057657,8.331,233.1652,348054,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",55.0542,,L04000105
Simazine,CCNC1=NC(=NC(=N1)Cl)NCC,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,122-34-9,5216,5027,DTXSID4021268,11.304,202.0858,75013,658,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",68.0243,,L04000137
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,8.161,205.0953,,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",92.0468,,L04000157
Terbuthylazine-desethyl,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,11.304,202.0858,75014,658,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",204.0829,,L04000141
Felbamate,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,238.0953569,C11H14N2O4,"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",WKGXYQFOCVYPAC-UHFFFAOYSA-N,25451-15-4,3331,3214,DTXSID9023041,8.493,261.085,183152,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",117.0699,,L04000062
Diazepam,CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl,284.0716407,C16H13ClN2O,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",AAOVKJBEBIDNHE-UHFFFAOYSA-N,439-14-5,3016,2908,DTXSID4020406,14.021,307.0613,55974,316,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",193.0886,,L04000050
Maprotiline,CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,277.1830497,C20H23N,"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",QSLMDECMDJKHMQ-UHFFFAOYSA-N,10262-69-8,4011,3871,DTXSID7045029,11.133,278.1905,123945,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",250.15903,,L04000080
Buprenorphine,C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[N@@]([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O,467.3035588,C29H41NO4,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",RMRJXGBAOAMLHD-IHFGGWKQSA-N,52485-79-7,644073,559124,DTXSID2022705,16.653,468.3119,61096,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",490.2936,,L04000023
Terbutryn,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,886-50-0,13450,12874,DTXSID3024318,14.855,242.1441,382288,1828,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",68.0243,,L04000142
Prometryn,CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,7287-19-6,4929,4760,DTXSID4024272,14.855,242.1431,382282,182,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",68.0243,,L04000128
Monolinuron (Phenylurea),CN(C(=O)NC1=CC=C(C=C1)Cl)OC,214.0509053,C9H11ClN2O2,"InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",LKJPSUCKSLORMF-UHFFFAOYSA-N,1746-81-2,15629,14868,DTXSID0037576,11.908,215.0588,31654,133,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",126.01,,L04000095
Carisoprodol,CCCC(C)(COC(=O)N)COC(=O)NC(C)C,260.1736072,C12H24N2O4,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",OFZCIYFFPZCNJE-UHFFFAOYSA-N,78-44-4,2576,2478,DTXSID8024733,12.649,283.1633,2203494,1164,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",62.0237,,L04000028
Nitrazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,281.0800412,C15H11N3O3,"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",KJONHKAYOJNZEC-UHFFFAOYSA-N,146-22-5,4506,4350,DTXSID5023372,12.045,282.0877,27351,130,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",236.0944,,L04000102
Clonazepam,C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,315.0410689,C15H10ClN3O3,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",DGBIGWXXNGSACT-UHFFFAOYSA-N,1622-61-3,2802,2700,DTXSID1022845,12.079,316.0486,17093,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",214.04181,,L04000037
"CP 47,497-C8 homolog",OC1CC(CCC1)c2ccc(cc2O)C(C)(C)CCCCCCC,332.2715304,C22H36O2,"InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3",HNMJDLVMIUDJNH-UHFFFAOYSA-N,70434-92-3,12788230,10442937,DTXSID30875420,18.382,350.3033,1033414,173,M+NH4+,,No,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000045
alpha-Hydroxyalprazolam,Clc3cc2\C(=N/Cc1nnc(n1c2cc3)CO)c4ccccc4,324.0777887,C17H13ClN4O,"InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2",ZURUZYHEEMDQBU-UHFFFAOYSA-N,37115-43-8,162244,142474,DTXSID60190613,12.445,347.0675,24454,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",216.0808,,L04000007
Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,15.009,284.14119,112804,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",252.115,,L04000092
Propoxyphene (Dextropropoxyphene),CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C,339.2198292,C22H29NO2,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3",XLMALTXPSGQGBX-UHFFFAOYSA-N,469-62-5,15330,14592,NA,12.786,340.2276,522292,530,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.0651,,L04000131
Topiramate,CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,339.0987876,C12H21NO8S,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",KJADKKWYZYXHBB-XBWDGYHZSA-N,97240-79-4,5284627,4447672,DTXSID8023688,10.205,362.0883,166146,519,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",59.0491,,L04000143
Digoxin,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,780.4296067,C41H64O14,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",LTMHDMANZUZIPE-PUGKRICDSA-N,20830-75-5,2724385,2006532,DTXSID5022934,13.45,781.4369,10932,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",97.06479,,L04000052
Buprenorphine glucuronide,C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3Cc6c5c(c(cc6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O4)CC8CC8)OC)(C(C)(C)C)O,643.3356468,C35H49NO10,"InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1",CZULHKGIAJASAA-RONBUCGTSA-N,,-,30778609,NA,11.457,644.3429,27407,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",468.3108,,L04000024
Doxepin,CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31,279.1623143,C19H21NO,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",ODQWQRRAPPTVAG-GZTJUZNOSA-N,1668-19-5,667477,580858,DTXSID7022966,11.619,280.1702,788191,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",107.0491,,L04000058
Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,12.734,309.0406,66151,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",104.0495,,L04000113
"CP 47,497",O[C@@H]2C[C@H](c1c(O)cc(cc1)C(C)(C)CCCCCC)CCC2,318.2558803,C21H34O2,"InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1",ZWWRREXSUJTKNN-AEFFLSMTSA-N,70434-82-1,125835,111910,NA,16.303,319.2679,563952,229,M+H+,,No,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000044
Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,12.777,233.0243,43501,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",72.04488,,L04000056
Pipamperone,C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N,375.2322054,C21H30FN3O2,"InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)",AXKPFOAXAHJUAG-UHFFFAOYSA-N,1893-33-0,4830,4664,DTXSID8048369,10.801,376.2398,152574,287,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",98.06,,L04000123
Amoxicillin,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,365.1045417,C16H19N3O5S,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1",LSQZJLSUYDQPKJ-NJBDSQKTSA-N,26787-78-8,33613,31006,DTXSID3037044,3.453,366.1119,69408,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",114.00081,,L04000152
Hydrocodone,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4,299.1521435,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",LLPOLZWFYMWNKH-CMKMFDCUSA-N,125-29-1,5284569,4447623,DTXSID8023131,5.92,300.16,652167,229,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",199.07536,,L04000069
Chlorprothixene,CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,315.0848483,C18H18ClNS,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",WSPOMRSOLSGNFJ-AUWJEWJLSA-N,113-59-7,667467,580849,NA,14.199,316.0925,111927,324,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",84.0808,,L04000032
O-Desmethyltramadol,OC2(c1cc(O)ccc1)CCCCC2CN(C)C,249.172879,C15H23NO2,"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3",UWJUQVWARXYRCG-UHFFFAOYSA-N,73986-53-5,130829,115703,NA,6.943,250.1807,146433,922,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.0651,,L04000109
Strophanthidin,C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O,404.2198887,C23H32O6,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",ODJLBQGVINUMMR-HZXDTFASSA-N,66-28-4,6185,5950,NA,10.818,427.2097,248666,,M+NH4+,,Yes,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000138
Olanzapine,CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C,312.1408676,C17H20N4S,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",KVWDHTXUZHCGIO-UHFFFAOYSA-N,132539-06-1,-,10442212,DTXSID9023388,10.452,313.1485,452171,450,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",256.0903,,L04000111
Codeine,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O,299.1521435,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",OROGSEYTTFOCAN-DNJOTXNNSA-N,76-57-3,5284371,4447447,DTXSID2020341,5.92,300.16,652163,229,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",153.0699,,L04000042
10-Hydroxycarbazepine,C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O,254.1055277,C15H14N2O2,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",BMPDWHIDQYTSHX-UHFFFAOYSA-N,29331-92-8,114709,102704,DTXSID50865484,10.188,277.095,550462,507,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",194.0964,,L04000001
Chlortoluron (Chlorotoluron),CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,12.266,213.0795,243946,410,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",72.0449,,L04000033
Atropine,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3,289.1677936,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?",RKUNBYITZUJHSG-SPUOUPEWSA-N,51-55-8,-,10194105,DTXSID4020113,7.488,290.1755,53895,95,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",124.1121,,L04000019
Atrazine,CCNC1=NC(=NC(=N1)Cl)NC(C)C,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,12.641,216.1016,242007,59,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",174.0541,,L04000016
Ethofumesate,CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C,286.0874947,C13H18O5S,"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3",IRCMYGHHKLLGHV-UHFFFAOYSA-N,26225-79-6,33360,30816,DTXSID8034580,13.654,304.1219,33502,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",121.0648,,L04000061
Diphenhydramine,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,255.1623143,C17H21NO,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",ZZVUWRFHKOJYTH-UHFFFAOYSA-N,58-73-1,3100,2989,DTXSID4022949,11.278,256.1701,206972,841,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",167.0855,,L04000055
Chloroxuron,CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,290.0822054,C15H15ClN2O2,"InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)",IVUXTESCPZUGJC-UHFFFAOYSA-N,1982-47-4,16115,15299,DTXSID7040287,14.327,313.0719,157616,,M+NH4+,,Yes,Target-q,"reference standard, ratio of MS/MS",72.04488,,L04000031
Oxcarbazepine,C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",CTRLABGOLIVAIY-UHFFFAOYSA-N,28721-07-5,34312,31608,DTXSID0045703,10.827,275.0795,36431,371,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",180.0808,,L04000114
MDMA / Methylendioxymethamphetamine,CC(CC1=CC2=C(C=C1)OCO2)NC,193.1102787,C11H15NO2,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",SHXWCVYOXRDMCX-UHFFFAOYSA-N,69610-10-2,1615,1556,DTXSID90860791,6.951,194.1179,1475275,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",77.03857,,L04000083
Amitriptyline,CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,277.1830497,C20H23N,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",KRMDCWKBEZIMAB-UHFFFAOYSA-N,50-48-6,2160,2075,DTXSID7022594,11.133,278.1908,1283947,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",279.1939,,L04000013
Phenobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,232.0847922,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",DDBREPKUVSBGFI-UHFFFAOYSA-N,50-06-6,4763,4599,DTXSID5021122,7.588,231.0765,727834,,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",188.0715,,L04000166
Opipramol,C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO,363.2310625,C23H29N3O,"InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2",YNZFUWZUGRBMHL-UHFFFAOYSA-N,315-72-0,9417,9046,DTXSID3023394,12.726,364.2389,6661,369,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",171.1492,,L04000112
Oxycodone,O=C4C5Oc1c2c(ccc1OC)CC3N(CCC25C3(O)CC4)C,315.1470582,C18H21NO4,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3",BRUQQQPBMZOVGD-UHFFFAOYSA-N,76-42-6,4635,4474,NA,6.133,316.1548,689285,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",298.1438,,L04000115
Terbuthylazine (TERBA),CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,13.765,230.1173,372624,579,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",104.001,,L04000140
Propazine,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,139-40-2,4937,4768,DTXSID3021196,13.765,230.1173,372624,579,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",188.0698,,L04000130
Bisphenol A,CCCCCCCCCCCCCC(=O)O,228.2089301,C14H28O2,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",TUNFSRHWOTWDNC-UHFFFAOYSA-N,544-63-8,11005,10539,DTXSID6021666,17.08,227.2017,5387334,4833,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",116.9725,,L04000161
Tramadol,CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,27203-92-5,33741,31105,DTXSID90858931,8.314,264.1962,10164258,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.0651,,L04000144
Benzoylecgonine,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O,289.1314081,C16H19NO4,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",GVGYEFKIHJTNQZ-RFQIPJPRSA-N,519-09-5,448223,395095,DTXSID7046758,7.735,290.1391,81445,46,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",168.1019,,L04000020
Nicotine,CN1CCC[C@H]1C2=CN=CC=C2,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",SNICXCGAKADSCV-JTQLQIEISA-N,54-11-5,89594,80863,DTXSID1020930,4.055,163.1231,342565,576,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",130.06512,,L04000101
EDDP (metabolite of Methadone),CC=C1C(CC(N1C)C)(c2ccccc2)c3ccccc3,277.1830497,C20H23N,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3",AJRJPORIQGYFMT-UHFFFAOYSA-N,30223-73-5,115159,23254962,DTXSID10880951,11.133,278.1908,1283941,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",234.1283,,L04000059
O-Desmethylvenlafaxine (Desvenlafaxine),CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,93413-62-8,125017,111300,DTXSID40869118,8.314,264.1962,10164251,519,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.0651,,L04000110
Verapamil,CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,454.2831577,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",SGTNSNPWRIOYBX-UHFFFAOYSA-N,52-53-9,2520,2425,DTXSID9041152,12.317,455.2913,192406,109,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",165.091,,L04000149
Atrazine-desethyl,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,9.302,188.0701,189842,136,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",146.0228,,L04000017
Mirtazapine,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,265.1578976,C17H19N3,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",RONZAEMNMFQXRA-UHFFFAOYSA-N,61337-67-5,4205,4060,DTXSID0023325,10.58,266.1657,4063460,126,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",195.0917,,L04000094
Lamotrigine,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,84057-84-1,3878,3741,DTXSID2023195,9.021,256.0157,10443782,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",58.04,,L04000076
Ibuprofen,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,206.1306798,C13H18O2,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",HEFNNWSXXWATRW-UHFFFAOYSA-N,15687-27-1,3672,3544,DTXSID5020732,13.488,205.1227,58022834,,M-H-,,Yes,Target-q,"reference standard, ratio of MS/MS",110.9758,,L04000163
Cotinine,CN1C(CCC1=O)C2=CN=CC=C2,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3",UIKROCXWUNQSPJ-UHFFFAOYSA-N,486-56-6,408,395,DTXSID6047577,6.329,177.1025,5497262,2182,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",80.0495,,L04000043
Norbuprenorphine,C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O,413.2566086,C25H35NO4,"InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25?/m1/s1",YOYLLRBMGQRFTN-VPNSVMOZSA-N,78715-23-8,-,-,NA,10.639,414.2644,3055194,,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",187.0754,,L04000103
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,11.993,259.0849,8806677,218,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",194.0964,,L04000026
Norpropoxyphene (Desmethyl propoxyphene),CCC(=O)O[C@](Cc1ccccc1)(c2ccccc2)[C@H](C)CNC,325.2041791,C21H27NO2,"InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3/t17-,21+/m1/s1",IKACRWYHQXOSGM-UTKZUKDTSA-N,32504-12-5,3084563,2341605,NA,12.649,326.21145,4104973,159,M+H+,,No,Target-q,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000107
Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,7.019,195.088,10741327,20307,M+H+,,Yes,Target-q,"reference standard, ratio of MS/MS",138.0662,,L04000025
6-Acetylmorphine,CC(=O)[C@@]1(C=C[C@H]2[C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3C)O)O,327.1470582,C19H21NO4,"InChI=1S/C19H21NO4/c1-10(21)19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17+,18-,19+/m0/s1",MMYAHWMMNIFPHT-GKZIKETMSA-N,2784-73-8,20111821,16787785,NA,6.542,328.1546,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",165.0699,,L04000002
7-Aminoclonazepam,c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)N)Cl,285.0668897,C15H12ClN3O,"InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)",HEFRPWRJTGLSSV-UHFFFAOYSA-N,4959-17-5,188298,163665,DTXSID90197913,8.646,286.0745,,,M+H+,,No,Target,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000003
alpha-Hydroxymidazolam,c1ccc(c(c1)C2=NCc3cnc(n3-c4c2cc(cc4)Cl)CO)F,341.0731179,C18H13ClFN3O,"InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2",QHSMEGADRFZVNE-UHFFFAOYSA-N,59468-90-5,107917,97043,DTXSID50208175,13.237,342.0809,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",324.0698,,L04000008
alpha-Hydroxytriazolam,c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CO)Cl,358.0388164,C17H12Cl2N4O,"InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2",BHUYWUDMVCLHND-UHFFFAOYSA-N,37115-45-0,1963,1887,NA,12.215,381.0285,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",331.0274,,L04000009
Alprazolam,Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl,308.0828741,C17H13ClN4,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",VREFGVBLTWBCJP-UHFFFAOYSA-N,28981-97-7,2118,2034,DTXSID4022577,12.879,331.085,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",281.0714,,L04000010
Amiodarone,CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I,645.0236898,C25H29I2NO3,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",IYIKLHRQXLHMJQ-UHFFFAOYSA-N,1951-25-3,2157,2072,DTXSID7022592,18.603,646.0323,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",100.1121,,L04000011
Amoxapine,c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4,313.0981898,C17H16ClN3O,"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2",QWGDMFLQWFTERH-UHFFFAOYSA-N,14028-44-5,2170,2085,DTXSID7022598,12.564,314.106,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",271.0633,,L04000014
Amphetamine,CC(Cc1ccccc1)N,135.1047994,C9H13N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",KWTSXDURSIMDCE-UHFFFAOYSA-N,300-62-9,3007,13852819,DTXSID4022600,6.67,136.1121,2772,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.05423,,L04000015
Bromacil,CCC(C)n1c(=O)c(c([nH]c1=O)C)Br,260.0160398,C9H13BrN2O2,"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",CTSLUCNDVMMDHG-UHFFFAOYSA-N,314-40-9,9411,9040,DTXSID4022020,11.235,283.0058,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",204.9607,,L04000021
Bromazepam,c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br,315.000724,C14H10BrN3O,"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)",VMIYHDSEFNYJSL-UHFFFAOYSA-N,1812-30-2,2441,2347,DTXSID40171081,11.695,337.9903,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",182.08385,,L04000022
Chlordiazepoxide,CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl,299.0825397,C16H14ClN3O,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)",ANTSCNMPPGJYLG-UHFFFAOYSA-N,58-25-3,-,10248513,DTXSID4046022,13.45,322.0723,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",282.0793,,L04000029
Clomipramine,CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl,314.1549764,C19H23ClN2,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",GDLIGKIOYRNHDA-UHFFFAOYSA-N,303-49-1,2801,2699,DTXSID6022844,14.021,315.1621,,89,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",86.0943,,L04000036
Clonidine,c1cc(c(c(c1)Cl)NC2=NCCN2)Cl,229.0173526,C9H9Cl2N3,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",GJSURZIOUXUGAL-UHFFFAOYSA-N,4205-90-7,2803,2701,DTXSID6022846,6.304,230.0252,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",159.9715,,L04000038
Desalkylflurazepam,c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)F,288.0465688,C15H10ClFN2O,"InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",UVCOILFBWYKHHB-UHFFFAOYSA-N,2886-65-9,4540,4381,DTXSID30183057,13.671,289.05386,,349,M+NH4+,,Yes,Target,"reference standard, ratio of MS/MS",140.02567,,L04000047
Dextromethorphan (Methorphan),CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4c3cc(cc4)OC,271.1936144,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",MKXZASYAUGDDCJ-NJAFHUGGSA-N,125-71-3,5360696,13109865,DTXSID3022908,11.355,272.2014,,231,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",171.0804,,L04000049
Digitoxin,C[C@@H]1[C@H]([C@H](CC(O1)O[C@@H]2[C@H](OC(C[C@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O,764.4346921,C41H64O13,"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31-,33+,34?,35?,36-,37-,38-,39+,40-,41+/m1/s1",WDJUZGPOPHTGOT-DOMBIWABSA-N,71-63-6,45358123,23089580,NA,15.639,765.44196,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",97.06479,,L04000051
Dimefuron,CC(C)(C)c1nn(c(=O)o1)c2ccc(cc2Cl)NC(=O)N(C)C,338.1145681,C15H19ClN4O3,"InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)",DHWRNDJOGMTCPB-UHFFFAOYSA-N,34205-21-5,91612,82721,DTXSID6058059,13.365,361.1044,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",167.0002,,L04000054
Fenazepam,c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Br)Cl,347.9665027,C15H10BrClN2O,"InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",CGMJQQJSWIRRRL-UHFFFAOYSA-N,51753-57-2,40113,36657,DTXSID00199685,13.595,372.9539,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",206.0839,,L04000063
Fentanyl,CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3,336.2201635,C22H28N2O,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",PJMPHNIQZUBGLI-UHFFFAOYSA-N,437-38-7,3345,-,DTXSID9023049,11.559,337.2282,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",105.0699,,L04000064
Flurazepam,CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl,387.1513683,C21H23ClFN3O,"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3",SAADBVWGJQAEFS-UHFFFAOYSA-N,17617-23-1,3393,3276,DTXSID1023071,11.721,388.1591,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",315.0695,,L04000067
JWH-073 (N-(n-butanoic acid)),CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,327.1623143,C23H19NO3,"InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3",VCHHHSMPMLNVGS-UHFFFAOYSA-N,,10471670,8647081,DTXSID20175042,13.433,358.1431,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",155.04915,,L04000074
Linuron,CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC,248.0119329,C9H10Cl2N2O2,"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XKJMBINCVNINCA-UHFFFAOYSA-N,330-55-2,9502,9130,DTXSID2024163,13.561,249.0198,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",182.0241,,L04000078
Lorazepam,c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,320.0119329,C15H10Cl2N2O2,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",DIWRORZWFLOCLC-UHFFFAOYSA-N,846-49-1,3958,3821,DTXSID7023225,12.751,343.0015,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",275.0137,,L04000079
"MDEA / 3,4-Methylenedioxyethamphetamine",CC(NCC)Cc1ccc2COOc2c1,207.1259288,C12H17NO2,"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-8-14-15-12(11)7-10/h4-5,7,9,13H,3,6,8H2,1-2H3",SKPIISDJIUTQMZ-UHFFFAOYSA-N,14089-52-2,21966318,10723892,NA,7.513,208.1335,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",105.0699,,L04000082
Meperidine (Pethidine),CCOC(=O)C1(CCN(CC1)C)c2ccccc2,247.1572289,C15H21NO2,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",XADCESSVHJOZHK-UHFFFAOYSA-N,57-42-1,4058,3918,DTXSID9023253,9.379,248.1652,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",174.1277,,L04000085
Methabenzthiazuron,CNC(=O)N(C)c1nc2ccccc2s1,221.062283,C10H11N3OS,"InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)",RRVIAQKBTUQODI-UHFFFAOYSA-N,18691-97-9,29216,27173,DTXSID0037570,12.513,244.0522,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",165.0481,,L04000088
Methamphetamine,CC(Cc1ccccc1)NC,149.1204495,C10H15N,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",MYWUZJCMWCOHBA-UHFFFAOYSA-N,537-46-2,1206,1169,DTXSID3043861,6.891,150.1278,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.0542,,L04000089
Metobromuron,CN(C(=O)Nc1ccc(cc1)Br)OC,258.0003897,C9H11BrN2O2,"InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",WLFDQEVORAMCIM-UHFFFAOYSA-N,3060-89-7,18290,17276,DTXSID6042157,12.334,259.0083,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.0417,,L04000091
Morphine Glucuronide,CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O,461.1685814,C23H27NO9,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1",GNJCUHZOSOYIEC-GAROZEBRSA-N,20290-10-2,5360621,4514548,DTXSID40174158,3.663,462.1766,,,M+H+,,No,Target,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000097
N-Desalkyl-pentazozin,C[C@H]1[C@H]2Cc3ccc(cc3C1(CCN2)C)O,217.1466642,C14H19NO,"InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13+,14?/m0/s1",DXESFJJJWBHLJX-CUOATXAZSA-N,,-,-,NA,8.723,235.1807,,,M+NH4+,,Yes,Target,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000099
PCP / Phencyclidine,c1ccc(cc1)C2(CCCCC2)N3CCCCC3,243.1986998,C17H25N,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",JTJMJGYZQZDUJJ-UHFFFAOYSA-N,77-10-1,6468,6224,DTXSID6023446,10.477,244.2065,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.0542,,L04000119
Pentazocine,C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CCN2CC=C(C)C)C)O,285.2092645,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1",VOKSWYLNZZRQPF-GDIGMMSISA-N,359-83-1,441278,390041,DTXSID7023433,10,286.217,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",69.0699,,L04000120
Phentermine,CC(C)(Cc1ccccc1)N,149.1204495,C10H15N,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",DHHVAGZRUROJKS-UHFFFAOYSA-N,122-09-8,4771,4607,DTXSID9023461,6.891,150.1278,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.0542,,L04000121
Protriptyline,CNCCCC1c2ccccc2C=Cc3c1cccc3,263.1673997,C19 H21 N,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3",BWPIARFWQZKAIA-UHFFFAOYSA-N,438-60-8,4976,4805,DTXSID0023535,12.803,281.2029,11192,128,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",91.0542,,L04000132
Sertraline,CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl,305.0738049,C17H17Cl2N,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",VGKDLMBJGBXTGI-SJCJKPOMSA-N,79617-96-2,68617,61881,DTXSID6023577,13.671,306.0816,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",158.9763,,L04000136
Triazolam,Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4Cl)Cl,342.0439017,C17H12Cl2N4,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",JOFWLTCLBGQGBO-UHFFFAOYSA-N,28911-01-5,5556,5355,DTXSID6046763,12.845,343.0515,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",308.0823,,L04000146
Azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,748.5085257,C38H72N2O12,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",MQTOSJVFKKJCRP-BICOPXKESA-N,83905-01-5,447043,10482163,DTXSID8030760,11.102,749.5173,111626,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",591.4215,,L04000153
Cefixime,C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/c3csc(n3)N)SC1)C(=O)O,453.0412898,C16H15N5O7S2,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1",OKBVVJOGVLARMR-QSWIMTSFSA-N,79350-37-1,5362065,4514923,NA,4.91,454.0485,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",126.012,,L04000154
Clarithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,747.4768913,C38H69NO13,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",AGOYDEPGAOXOCK-KCBOHYOISA-N,81103-11-9,84029,10342604,DTXSID3022829,14.04,770.4672,,,M+H+,,Yes,Target,"reference standard, ratio of MS/MS",590.3899,,L04000155
"2,4-D / 2,4-Dichlorophenoxyacetic acid",c1cc(c(cc1Cl)Cl)OCC(=O)O,219.9693994,C8H6Cl2O3,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",OVSKIKFHRZPJSS-UHFFFAOYSA-N,94-75-7,1486,1441,DTXSID0020442,7.892,218.9621,,,M-H-,,Yes,Target,"reference standard, ratio of MS/MS",160.9566,,L04000159
Pentachlorophenol,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O,263.8470031,C6HCl5O,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,IZUPBVBPLAPZRR-UHFFFAOYSA-N,87-86-5,992,967,DTXSID7021106,13.781,264.8357,,,M-H-,,Yes,Target,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000164
Pentobarbital,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,226.1317424,C11H18N2O3,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",WEXRUCMBJFQVBZ-UHFFFAOYSA-N,76-74-4,4737,4575,DTXSID7023435,11.731,225.1235,,,M-H-,,Yes,Target,"reference standard, ratio of MS/MS",182.1187,,L04000165
Triclosan,C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,287.9511625,C12H7Cl3O2,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",XEFQLINVKFYRCS-UHFFFAOYSA-N,3380-34-5,5564,5363,DTXSID5032498,15.244,286.9441,,,M-H-,,Yes,Target,"reference standard,PCDL without spectrum-isotopic pattern",,,L04000168
2-tert-butyl-4-metoxyphenol,CC(C)(C)C1=C(C=CC(=C1)OC)O,180.1150298,C11H16O2,"InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3",MRBKEAMVRSLQPH-UHFFFAOYSA-N,,8456,8145,DTXSID7040788,12.275,181.1222,49439,,M+H+,,No,Suspect,PCDL without spectrum-only isotopic pattern,,,L04000169
Adapalene,COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O,412.2038448,C28H28O3,"InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)",LZCDAPDGXCYOEH-UHFFFAOYSA-N,106685-40-9,60164,54244,DTXSID5046481,12.45,413.2128,2367793,,M+H+,,Yes,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000170
Amphenidone,c1ccn(c(=O)c1)c2cccc(c2)N,186.0793129,C11H10N2O,"InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2",ZVSGUZQJNXHNIL-UHFFFAOYSA-N,134-37-2,8641,8320,DTXSID50158449,6.849,204.1133,38974,,M+NH4+,,No,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000171
Benafentrine,CC(=O)Nc1ccc(cc1)C2=N[C@H]3CCN(C[C@H]3c4c2cc(c(c4)OC)OC)C,393.2052417,C23H27N3O3,"InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1",DCDXHGMCXGHXBM-PMACEKPBSA-N,35135-01-4,3084603,2341641,DTXSID00188630,7.839,394.2126,130064,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000172
Delergotril,CN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC#N,265.1578976,C17H19N3,"InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14+,16+/m0/s1",LBMFWYCMCHRLBU-SGIREYDYSA-N,59091-65-5,10264850,8440329,NA,10.431,266.1656,221487,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000173
Dinaline,c1ccc(c(c1)N)NC(=O)c2ccc(cc2)N,227.105862,C13H13N3O,"InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)",QGMGHALXLXKCBD-UHFFFAOYSA-N,58338-59-3,42725,38972,DTXSID3046114,6.836,228.1138,37247,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000174
Flumethasone acetate,O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C)C,452.2010451,C24H30F2O6,"InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1",ISSQQUKLQJHHOR-OSNGSNEUSA-N,2823-42-9,11155198,9330306,DTXSID50182481,8.334,453.2096,52183,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern-fragments,,,L04000175
Hydroxyatrazine,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,9.298,198.1353,111511,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000176
Iminostilbene,c3cc2c(\C=C/c1c(cccc1)N2)cc3,193.0891494,C14H11N,"InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H",LCGTWRLJTMHIQZ-UHFFFAOYSA-N,256-96-2,9212,8857,DTXSID90871625,11.929,194.0967,3407,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000177
Sulpiride,O=S(=O)(N)c1cc(c(OC)cc1)C(=O)NCC2N(CC)CCC2,341.1409272,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,15676-16-1,5355,5162,DTXSID1042574,5.013,342.1482,181698,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000178
Terbuthylazine-2-hydroxy (Terbutmenton-desethyl),c1(nc(=O)[nH]c(n1)NCC)NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,10.952,212.1508,34966,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000179
Tiapride,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,328.1456782,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,51012-32-9,5467,5268,DTXSID0023664,5.664,329.1532,175222,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000180
Trifluralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],335.1092907,C13H16F3N3O4,"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",ZSDSQXJSNMTJDA-UHFFFAOYSA-N,1582-09-8,5569,5368,DTXSID4021395,12.241,336.1165,5771,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000181
3-Hydroxycotinine,CN1C(CC(C1=O)O)c2cccnc2,192.0898776,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3",XOKCJXZZNAUIQN-UHFFFAOYSA-N,34834-67-8,414,401,NA,4.995,193.0971,172432,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000182
Amiterol,CCC(C)NCC(c1ccc(cc1)N)O,208.1575633,C12H20N2O,"InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3",UWYLQWLJGMLJQF-UHFFFAOYSA-N,54063-25-1,40983,37407,NA,5.894,209.1649,38173,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000183
Ampyrone,c(ccc1N(N(C=2C)C)C(=O)C2N)cc1,203.105862,C11H13N3O,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,83-07-8,2151,2066,DTXSID8048860,6.831,204.1131,41002,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000184
Bromoallylmethylbutylbarbituric acid (Sigmodal),CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br,316.0422545,C12H17BrN2O3,"InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)",ZGVCLZRQOUEZHG-UHFFFAOYSA-N,1216-40-6,14630,13964,DTXSID90874338,13.604,317.0486,8115,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000185
Californine,N2[C@H]3Cc1cc6OCOc6cc1[C@@H]2Cc4cc5OCOc5cc34,309.100108,C18H15NO4,"InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1",QFWIRSVIYQGEPI-KBPBESRZSA-N,4040-75-9,11012304,9187490,NA,8.056,327.1351,14915,,M+NH4+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000186
Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,9.11,192.0767,46634,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000187
Flurodifen (Fluorodifen),c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F,328.030706,C13H7F3N2O5,"InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H",HHMCAJWVGYGUEF-UHFFFAOYSA-N,15457-05-3,27295,25404,DTXSID7037553,1.114,329.0393,53110,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000188
Paraquat,C[n+]1ccc(cc1)c2cc[n+](cc2)C,186.1156984,C12H14N2,"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2",INFDPOAKFNIJBF-UHFFFAOYSA-N,4685-14-7,15939,15147,DTXSID3034799,10.439,209.1052,4765,,M+Na+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000189
"trans-10,11-Dihydroxy-10,11-dihydrocarbazepine",O=C(N)N3c1ccccc1[C@H](O)[C@@H](O)c2c3cccc2,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,58955-93-4,114725,102714,DTXSID10891461,9.749,293.0896,252060,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000190
Ethiazide,CCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl,324.9957755,C9H12ClN3O4S2,"InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)",VXLCNTLWWUDBSO-UHFFFAOYSA-N,1824-58-4,15763,14989,DTXSID1046215,9.702,323.9871,3932227,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000191
Bucarpolate,CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2,310.1416384,C16H22O6,"InChI=1S/C16H22O6/c1-2-3-6-18-7-8-19-9-10-20-16(17)13-4-5-14-15(11-13)22-12-21-14/h4-5,11H,2-3,6-10,12H2,1H3",ZYVTYOMVFLAPLX-UHFFFAOYSA-N,136-63-0,67293,60625,DTXSID6041686,4.2,309.1357,27111,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000192
Ciproximide,c1cc(ccc1C23CC2C(=O)NC3=O)Cl,221.0243562,C11H8ClNO2,"InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)",YYGANUVABKDFDW-UHFFFAOYSA-N,15518-76-0,27361,25460,NA,12.381,239.0606,523500,,M+NH4-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000193
Flamprop,CC(C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2,321.0567992,C16H13ClFNO3,"InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)",YQVMVCCFZCMYQB-UHFFFAOYSA-N,58667-63-3,42807,39044,DTXSID1058137,12.394,339.0926,2439095,,M+NH4-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000194
Neflumozide,c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCc4c5ccc(cc5on4)F,394.1805042,C22H23FN4O2,"InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)",VEUGOXRZHKYDED-UHFFFAOYSA-N,86636-93-3,55463,50085,NA,15.49,393.1737,16688,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000195
S 1319,CNCC(C1=C2C(=C(C=C1)O)NC(=O)S2)O,240.0568632,C10H12N2O3S,"InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15)",AWWPNKWNJLNEKN-UHFFFAOYSA-N,220752-37-4,9816183,7991933,DTXSID50431209,5.228,239.0498,48666,,M-H-,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000196
Cresolsulfonic acid,Cc1cccc(c1O)S(=O)(=O)O,188.0143297,C7H8O4S,"InChI=1S/C7H8O4S/c1-5-3-2-4-6(7(5)8)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)",ODEFERITUOZPHJ-UHFFFAOYSA-N,26590-31-8,77632,70036,DTXSID6068729,1.118,187.0075,73468,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000197
Embelin,CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O,294.1831093,C17H26O4,"InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3",IRSFLDGTOHBADP-UHFFFAOYSA-N,550-24-3,3218,3105,DTXSID80203537,12.55,293.1772,416309,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000198
Pirimidophos,CCN(c1nc(cc(n1)OP(=S)(OCC)OCC)C)C(=O)C,347.1068638,C13H22N3O4PS,"InChI=1S/C13H22N3O4PS/c1-6-16(11(5)17)13-14-10(4)9-12(15-13)20-21(22,18-7-2)19-8-3/h9H,6-8H2,1-5H3",FBFCWTCMDMUSDI-UHFFFAOYSA-N,39247-96-6,12941234,15508021,DTXSID8058083,2.379,346.0998,272792,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000199
Methyclothiazide,CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl,358.9568032,C9H11Cl2N3O4S2,"InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)",CESYKOGBSMNBPD-UHFFFAOYSA-N,135-07-9,4121,3978,DTXSID6023313,10.573,357.9482,1481950,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000200
Nitracridine,CCN(CC)CC(CNc1c2ccc(cc2nc3c1cc(c(c3)OC)OC)[N+](=O)[O-])O,428.20597,C22H28N4O5,"InChI=1S/C22H28N4O5/c1-5-25(6-2)13-15(27)12-23-22-16-8-7-14(26(28)29)9-18(16)24-19-11-21(31-4)20(30-3)10-17(19)22/h7-11,15,27H,5-6,12-13H2,1-4H3,(H,23,24)",CUFPWHJUFXFYBJ-UHFFFAOYSA-N,6035-39-8,115023,102946,NA,10.937,446.2412,3431,,M+NH4-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000201
Cortivazol,C[C@@H]1C[C@H]2[C@@H]3C=C(C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C,530.2780723,C32H38N2O5,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1",RKHQGWMMUURILY-UHRZLXHJSA-N,1110-40-3,66249,59633,DTXSID40149442,18.65,529.2692,18475,,M-H-,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000202
4-Nitrophenol,Oc1ccc(cc1)[N+]([O-])=O,139.026943,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,100-02-7,980,955,DTXSID0021834,6.229,138.0198,614228,,M-H-,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000203
"2,4-Dinitrophenol",Oc1ccc(cc1N(=O)=O)N(=O)=O,184.0120212,C6H4N2O5,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,51-28-5,1493,1448,DTXSID0020523,4.486,183.005,188218,,M-H-,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000204
Tetryzoline,c1ccc2c(c1)CCCC2C3=NCCN3,200.1313485,C13H16N2,"InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)",BYJAVTDNIXVSPW-UHFFFAOYSA-N,84-22-0,5419,5226,DTXSID1047861,8.998,201.1389,73256,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000205
Psilocybin,CN(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O,284.0925937,C12H17N2O4P,"InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)",QVDSEJDULKLHCG-UHFFFAOYSA-N,520-52-5,10624,10178,DTXSID0048898,6.485,285.0999,16042,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000206
Cefazaflur,Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O,470.0112506,C13H13F3N6O4S3,"InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1",HGXLJRWXCXSEJO-GMSGAONNSA-N,58665-96-6,40240,36777,DTXSID30207368,1.197,471.0187,94421,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000207
Naprodoxime,CC(/C(=N\O)/N)Oc1cccc2c1cccc2,230.1055277,C13H14N2O2,"InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)",KLWGWDOTUDKLKT-UHFFFAOYSA-N,57925-64-1,164527,4590160,NA,8.152,231.113,95405,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000208
Cloguanamil,c1cc(c(cc1NC(=O)N=C(N)N)Cl)C#N,237.0417376,C9H8ClN5O,"InChI=1S/C9H8ClN5O/c10-7-3-6(2-1-5(7)4-11)14-9(16)15-8(12)13/h1-3H,(H5,12,13,14,15,16)",FEYBPSKVORXMON-UHFFFAOYSA-N,21702-93-2,30760,28539,DTXSID40176091,6.844,255.0737,5396,,M+NH4+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000209
Piminodine,CCOC(=O)C1(CCN(CC1)CCCNc2ccccc2)c3ccccc3,366.2307282,C23H30N2O2,"InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3",PXXKIYPSXYFATG-UHFFFAOYSA-N,13495-09-5,21950,20628,DTXSID60159149,12.288,384.2665,8185,,M+NH4+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000210
Octodrine,CC(C)CCCC(C)N,129.1517496,C8H19N,"InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3",QNIVIMYXGGFTAK-UHFFFAOYSA-N,543-82-8,10982,10517,DTXSID8046535,6.766,130.1589,511876,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000211
Propyphenazone,CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,12.093,231.1492,37798,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000212
Cropropamide,CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC,240.183778,C13H24N2O2,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3",CYZWCBZIBJLKCV-UHFFFAOYSA-N,633-47-6,19064,17999,NA,7.391,241.1911,97433,,M+H+,,Yes,Suspect,PCDL witht spectrum-isotopic pattern-fragments,,,L04000213
Sulfamidopyrin,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O,297.078327,C12H15N3O4S,"InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)",VRESBCAKEFFDQB-UHFFFAOYSA-N,117-38-4,19145,18065,NA,5.451,298.0854,9507,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000214
Iridomyrmecin,C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C,168.1150298,C10H16O2,"InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1",LYEFRAMOOLOUKA-RBXMUDONSA-N,485-43-8,442427,390867,DTXSID40876125,11.21,169.1223,147992,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000215
Norlevorphanol,c1cc2c(cc1O)[C@@]34CCCC[C@H]3[C@@H](C2)NCC4,243.1623143,C16H21NO,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1",IYNWSQDZXMGGGI-NUEKZKHPSA-N,1531-12-0,5463854,16735936,NA,7.352,244.1696,72318,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000216
Tetrahydrobiopterin,C[C@@H]([C@@H]([C@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O,241.1174893,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",FNKQXYHWGSIFBK-RPDRRWSUSA-N,17528-72-2,44257,40270,DTXSID1041138,7.735,259.1513,158131,,M+NH4+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000217
Dacarbazine,CN(C)/N=N/C1=C(NC=N1)C(=O)N,182.0916089,C6H10N6O,"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+",FDKXTQMXEQVLRF-ZHACJKMWSA-N,891-98-6,-,10481959,NA,5.733,183.0989,5112537,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000218
Paridocaine,CCCCNc1ccc(cc1)C(=O)OC2CCN(CC2)C,290.1994281,C17H26N2O2,"InChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3",AROAGUCPXICSGW-UHFFFAOYSA-N,7162-37-0,23551,22021,DTXSID50221864,10.558,291.2066,31627,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000219
Terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,225.1589602,C10H19N5O,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,33693-04-8,36584,33617,DTXSID1042445,10.993,226.1665,72601,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000220
Tolyltriazole,n1c2cccc(c2nn1)C,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,29385-43-1,8705,8381,DTXSID1038743,9.281,134.0714,1201835,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000221
Tetryzoline,c1ccc2c(c1)CCCC2C3=NCCN3,200.1313485,C13H16N2,"InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)",BYJAVTDNIXVSPW-UHFFFAOYSA-N,84-22-0,5419,5226,DTXSID1047861,9.008,201.139,140067,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000222
Nicopholine,c1cc(cnc1)C(=O)N2CCOCC2,192.0898776,C10H12N2O2,"InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2",QLPQPTXSAXQCMR-UHFFFAOYSA-N,492-85-3,68116,61424,DTXSID10197713,4.996,193.0974,262763,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000223
Dimethylacetal-anisaldehyde,COc1ccc(cc1)C(OC)OC,182.0942943,C10H14O3,"InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3",NNHYAHOTXLASEA-UHFFFAOYSA-N,2186-92-7,75140,67688,DTXSID3062239,7.535,183.1017,325329,,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000224
Alkyl dimethyl benzyl ammonium N=18?,-,387.386501,C27H49N,-,-,-,-,-,NA,18.195,388.3931,19980,,M+H+,,No,IsomerMix,-,-,-,L04000225
BBP,[O-]C(=O)c2cccc(C(CCC)Cc1ccccc1)c2C([O-])=O,310.1205091,C19H20O4,"InChI=1S/C19H20O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h3-6,8-11,14H,2,7,12H2,1H3,(H,20,21)(H,22,23)/p-2",QUFRKTRWKWVLDQ-UHFFFAOYSA-L,85-68-7,21612495,15603866,NA,16.116,313.1433,258927,966922,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000226
DBP,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,16.105,279.1589,,20487509,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000227
DEP,CCOC(=O)c1ccccc1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,66758-31-4,6781,13837303,DTXSID7021780,12.945,223.0963,,577673,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000228
DINP,O=C(OCCCCCCC(C)C)c1ccccc1C(=O)OCCCCCCC(C)C,418.3083098,C26H42O4,"InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3",HBGGXOJOCNVPFY-UHFFFAOYSA-N,28553-12-0,590836,513622,DTXSID60860420,19.149,419.3154,8946731,5998517,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000229
DMP,COC(=O)C1=CC=CC=C1C(=O)OC,194.0579088,C10H10O4,"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",NIQCNGHVCWTJSM-UHFFFAOYSA-N,113-11-3,8554,13837329,DTXSID3022455,16.125,195.0653,36794,73777,M+H+,,No,Suspect,PCDL without spectrum-isotopic pattern,,,L04000230
Polypropylene glycol N=10?,-,598.429213,C30H62O11,-,-,-,-,-,NA,16.908,616.4633,1158211,,M+NH4+,,No,IsomerMix,-,-,-,L04000231
Polypropylene glycol N=12?,-,714.512942,C36H74O13,-,-,-,-,-,NA,17.675,732.5471,381852,,M+NH4+,,No,IsomerMix,-,-,-,L04000232
Polypropylene glycol N=6?,-,366.261754,C18H38O7,-,-,-,-,-,NA,12.956,367.2682,141745,,M+H+,,No,IsomerMix,-,-,-,L04000233
Polypropylene glycol N=7?,-,424.303618,C21H44O8,-,-,-,-,-,NA,13.91,442.3372,183397,,M+NH4+,,No,IsomerMix,-,-,-,L04000234
Polypropylene glycol N=8?,-,482.345483,C24H50O9,-,-,-,-,-,NA,14.702,500.3791,199016,,M+NH4+,,No,IsomerMix,-,-,-,L04000235
Polypropylene glycol N=9?,-,540.387348,C27H56O10,-,-,-,-,-,NA,15.333,558.421,127703,,M+NH4+,,No,IsomerMix,-,-,-,L04000236
LAS C10?,-,298.160266,C16H26O3S,-,-,-,-,-,NA,14.844,297.1535,4706701,,M-H-,,No,IsomerMix,-,-,-,L04000237
LAS C11?,-,312.175916,C17H28O3S,-,-,-,-,-,NA,15.452,311.169,12703656,,M-H-,,No,IsomerMix,-,-,-,L04000238
PFOS?,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8H1F17O3S,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,1763-23-1,74483,67068,DTXSID3031864,13.661,498.9309,875079,,M-H-,,No,IDNT,PCDL without spectrum-isotopic pattern,,,L04000239
Isoproturon_286_ p,c1(ccc(C(C)C)cc1)NC(N(C)C)=O,206.1419132,C12H18N2O1,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,8.9452421,207.1492454,14041742.6,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","134.0968, 91.0545, 107.0857, 120.0448",,L02000039
Terbutylazin-2-hydroxy_347_ p,CCNC1=NC(O)=NC(NC(C)(C)C)=N1,211.1433102,C9H17N5O1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,4.518903,212.1505281,4464019.853,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","156.0885, 114.0665, 97.0399",,L02000055
Prometryn +Terbutryn,c1(nc(NC(C)C)nc(n1)SC)NC(C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,7287-19-6,4929,4760,DTXSID4024272,8.75,242.144,8789963,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS). SMILES, CAS from prometryn","158.0501, 200.0969, 116.0281, 85.0511",,L02000087
Flecainid_3020_ p,C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,414.1378118,C17H20F6N2O3,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",DJBNUMBKLMJRSA-UHFFFAOYSA-N,54143-55-4,3356,3239,DTXSID8023054,6.9196869,415.1449623,3855734.383,0,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA-MS/MS)","98.0966, 84.0811",,L02000056
Climbazol,CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl,292.0978555,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3",OWEGWHBOCFMBLP-UHFFFAOYSA-N,38083-17-9,37907,34752,DTXSID6046555,8.31,293.1057,2090335,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","197.0734, 141.0105",,L02000071
Irbesartan,C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2,428.2324595,C25H28N6O,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",YOSHYTLCDANDAN-UHFFFAOYSA-N,138402-11-6,3749,3618,DTXSID0023169,9.46,429.2409,4554523,N/A,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA MS/MS)","207.0914, 206.0832",,L02000079
Mefenaminsaeure,c1(c(cccc1)C(O)=O)Nc1c(c(ccc1)C)C,241.1102787,C15H15N1O2,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",HYYBABOKPJLUIN-UHFFFAOYSA-N,61-68-7,4044,3904,DTXSID5023243,14.86,242.1181,877425,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","224.1078, 209.0843",,L02000081
Pyrimethanil,c(ccc1N-c(nc(c2)C)nc2C)cc1,199.1109474,C12H13N3,"InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)",ZLIBICFPKPWGIZ-UHFFFAOYSA-N,53112-28-0,91650,82753,DTXSID8034877,7.83,200.1188,1014878,N/A,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA MS/MS)","183.0926, 107.0607",,L02000089
Irgarol-descyclopropyl_283_ p,S(C)-c(nc(n1)N)nc1NC(C)(C)C,213.1048165,C8H15N5S1,"InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)",MWWBDLRPMWTLRX-UHFFFAOYSA-N,-,13019211,13907085,DTXSID10891446,6.857618633,214.1120836,5472051.393,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","158.0501, 116.0282, 110.0466",,L02000050
Trimethoprim_199_ p,c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC,290.1378904,C14H18N4O3,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",IEDVJHCEMCRBQM-UHFFFAOYSA-N,738-70-5,5578,5376,DTXSID3023712,4.016585567,291.1451027,3233906.027,0,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000057
Diazinon,O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=S,304.1010502,C12H21N2O3P1S1,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,333-41-5,3017,2909,DTXSID9020407,13.21,305.1089,407581,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","169.0799, 153.1028",,L02000074
Metribuzin-Desamino (DA),CC(C)(C)C1=NNC(=NC1=O)SC,199.077933,C8H13N3OS,"InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)",MIWRSUQXSCLDNV-UHFFFAOYSA-N,35045-02-4,37028,33978,DTXSID0052839,7.66,200.0856,2280854,N/A,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000084
Nicosulfuron,O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C,410.1008533,C15H18N6O6S,"InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)",RTCOGUMHFFWOJV-UHFFFAOYSA-N,111991-09-4,73281,66024,DTXSID6034764,7.26,411.1093,1458627,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","182.0567, 213.0337, 106.0291",,L02000085
Perfluorbutansulfonsaeure (PFBS),C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,299.9502689,C4F9HSO3,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,375-73-5,67815,61132,DTXSID5030030,7.9,298.9419,2739603,N/A,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000096
Atrazin-2-Hydroxy_279_ p,c1(nc(nc(n1)O)NCC)NC(C)C,197.1276601,C8H15N5O1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,4.545121867,198.1348924,138175305.2,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","199.1382,156.0886, 114.0665",,L02000010
Trospium_3030_ p,C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O,392.2225688,C25H29N1O3,"InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1",OYYDSUSKLWTMMQ-UHFFFAOYSA-N,10405-02-4,5596,5394,NA,6.237872933,392.2220343,5903814.638,0,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000047
Perfluorheptansaeure (PFHpA)_2716_n,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,363.9768961,C7H1F13O2,"InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)",ZWBAMYVPMDSJGQ-UHFFFAOYSA-N,375-85-9,67818,61135,DTXSID1037303,11.60979133,362.9697375,4773831.445,0,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","318.9789, 168.9889",,L02000051
Bicalutamid_2809_n,c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F,430.0610408,C18H14F4N2O4S1,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1",LKJPYSCBVHEWIU-KRWDZBQOSA-N,90357-06-5,56069,50614,NA,9.814697233,429.0537586,2649701.583,0,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","255.0379, ",,L02000059
Amisulprid_2852_ p,CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,369.1722273,C17H27N3O4S1,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,71675-85-9,2159,2074,DTXSID5042613,3.978115633,370.1797187,1864770.407,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","242.0508, ",,L02000061
Azoxystrobinsaeure,O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2,389.1011706,C21H15N3O5,"InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-",IKCXDZCEWZARFL-VBKFSLOCSA-N,1185255-09-7,21584515,11230402,NA,9,390.1095,1004465,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","372.0995, ",,L02000068
Chlortoluron,c1(c(ccc(c1)NC(N(C)C)=O)C)Cl,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,8.47,213.0795,1714057,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","140.0265, ",,L02000070
Diuron,c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl,232.0170183,C9H10Cl2N2O1,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,9.19,233.0248,1331122,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","159.9715, ",,L02000075
Perfluorhexansulfonsaeure (PFHxS),C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,399.9438818,C6F13HSO3,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",QZHDEAJFRJCDMF-UHFFFAOYSA-N,355-46-4,67734,61053,DTXSID7040150,11.47,398.9354,3220961,N/A,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000097
Carbendazim_278_ p,c12c(cccc1)N=C(NC(OC)=O)N2,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,3.5644443,192.0767183,48103883.54,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","193.0802,160.0511, 132.0560, 133.0637",,L02000023
D617_2637_ p,CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC,290.1994281,C17H26N2O2,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3",WLOBUUJURNEQCL-UHFFFAOYSA-N,34245-14-2,93168,84112,NA,6.481810867,291.2066652,14086230.37,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","260.1654, 248.1527, 177.0916",,L02000038
Simazin-2-hydroxy_668_ p,CCNc1[nH]c(nc(=O)n1)NCC,183.11201,C7H13N5O1,"InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)",YQIXRXMOJFQVBV-UHFFFAOYSA-N,122-34-9,17448,16505,DTXSID6062547,2.943663933,184.1192597,25957499.05,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","114.0666, 97.0399",,L02000031
Perfluoroctanesulfonic_acid (PFOS)_2728_n,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8F17H1S1O3,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,1763-23-1,74483,67068,DTXSID3031864,14.01576267,498.9302583,5651448.041,0,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000048
Perfluorpentansaeure (PFPA)_2714_n,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,263.9832833,C5H1F9O2,"InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)",CXZGQIAOTKWCDB-UHFFFAOYSA-N,2706-90-3,75921,68426,DTXSID6062599,7.628184867,262.9760486,3021743.965,0,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000058
Propiconazol,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1,43234,39402,DTXSID8024280,13.41,342.078,1586465,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","204.9826, 186.9711",,L02000088
Mecoprop,CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O,214.0396719,C10H11ClO3,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",WNTGYJSOUMFZEP-UHFFFAOYSA-N,93-65-2,7153,6886,DTXSID9024194,11.13,213.0316,361470,N/A,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","141.0110, 121.0294",,L02000104
Venlafaxin_645_ p,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27N1O2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,5656,5454,DTXSID6023737,6.3822907,278.2114644,47025541.99,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","279.2149,121.0652, 215.1438, 260.1998",,L02000024
Lidocain_2572_ p,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,234.1732133,C14H22N2O1,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,4.383656433,235.1805227,45077941.46,0,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA-MS/MS)","236.1839,86.0968",,L02000026
Gabapentin_2561_ p,NCC1(CC(O)=O)CCCCC1,171.1259288,C9H17N1O2,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,60142-96-3,3446,3328,DTXSID0020074,3.725871667,172.1331915,15088022.93,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","109.1016, 95.0858, 91.0545, 93.0702",,L02000037
4-Dimethylaminopyridine_2833_ p,CN(C)C1=CC=NC=C1,122.0843983,C7H10N2,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",VHYFNPMBLIVWCW-UHFFFAOYSA-N,1122-58-3,14284,13646,DTXSID0044369,1.06599192,123.0916004,59106482.25,2588409.748,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)","124.095,",,L02000021
Tebuconazol_327_ p,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,307.14514,C16H22Cl1N3O1,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,107534-96-3,86102,77680,DTXSID9032113,13.22224533,308.1525173,25599826.14,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","310.1495,311.153,125.0157, 151.0314",,L02000033
Metolachlor_268_ p,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22Cl1N1O2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,12.03584867,284.1411922,32153125.28,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","286.1384,252.1157, 176.1439, 212.0845, 194.0737",,L02000030
Cetirizin,C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,388.1553703,C21H25ClN2O3,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",ZKLPARSLTMPFCP-UHFFFAOYSA-N,83881-51-0,2678,2577,DTXSID4022787,9.57,389.1636,2647808,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","201.0472, ",,L02000069
Celiprolol_3015_ p,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,379.2471065,C20H33N3O4,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)",JOATXPAWOHTVSZ-UHFFFAOYSA-N,56980-93-9,2663,2563,DTXSID3020259,5.6993914,380.2544268,8827686.774,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","307.1664, 324.1925, 306.1811, 251.1038",,L02000043
Metoprolol_172_ p,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,267.1834437,C15H25N1O3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,37350-58-6,4171,4027,DTXSID2023309,5.910345667,285.2172284,4738734.418,0,M+NH4,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","133.0652, 116.1073, 121.0651, 191.1073",,L02000052
Clopidogrel Carbonsaeure,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,307.0433774,C15H14ClNO2S,"InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)",DCASRSISIKYPDD-UHFFFAOYSA-N,144457-28-3,4129546,3342490,NA,5.83,308.0515,2278141,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","198.0323, 152.0267, 169.0056, 170.0373",,L02000072
Bentazon,c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2,240.0568632,C10H12N2O3S,"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",ZOMSMJKLGFBRBS-UHFFFAOYSA-N,25057-89-0,2328,2238,DTXSID0023901,7.69,239.0488,3694075,N/A,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","132.0327, 197.0021, 175.0873, 195.9942",,L02000102
Atrazin_288_ p,c1(nc(nc(n1)Cl)NCC)NC(C)C,215.0937731,C8H14Cl1N5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,8.5536977,216.1012139,76966646.68,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","218.0982,174.0547, 132.0328, 146.0234",,L02000017
Perfluoroctansaeure (PFOA)_2717_n,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,413.9737026,C8H1F15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,335-67-1,9554,9180,DTXSID8031865,13.205685,412.9664973,43115164.15,824774.5427,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","413.9699,368.9754, 168.9888, 218.9855",,L02000027
Amantadine_3124_ p,C1C2CC3CC1CC(C2)(C3)N,151.1360995,C10H17N1,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,768-94-5,2130,2045,DTXSID8022117,4.8906134,152.1434027,36651519.92,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","153.1467,135.1172, 107.0860, 93.0702",,L02000028
Terbutylazin-desethyl-2-hydroxy_672_ p,Nc1nc(NC(C)(C)C)nc(O)n1,183.11201,C7H13N5O1,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,66753-06-8,6455361,4957628,DTXSID60216887,2.943663933,184.1192597,25957499.05,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","128.0569, ",,L02000032
Perfluorhexansaeure (PFHxA)_2715_n,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,313.9800897,C6H1F11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,9.730991667,312.9728538,9315905.424,0,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","268.9814, 118.9923",,L02000042
N4-Acetyl-Sulfamethoxazol_299_ p,c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O,295.0626769,C12H13N3O4S1,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,21312-10-7,65280,58771,DTXSID8049044,5.605287667,296.0700633,5523227.457,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","134.0604, 198.0225, 188.0826, 160.0875",,L02000049
Carbamazepine-10-11-epoxide_916_ p,NC(=O)N2c1ccccc1C4OC4c3ccccc23,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,36507-30-9,2555,2458,NA,6.089094,253.0972163,87187353.67,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","254.1005,180.0812, 210.0919, 208.0763",,L02000015
Fluconazol_328_ p,OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3,306.1040654,C13H12F2N6O1,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",RFHAOTPXVQNOHP-UHFFFAOYSA-N,86386-73-4,3365,3248,DTXSID3020627,5.448691967,307.1113758,20029512.8,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","238.0794, 220.0688, 169.0465",,L02000034
Fexofenadin_3019_ p,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,501.2879087,C32H39N1O4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,83799-24-0,3348,3231,DTXSID00861411,8.566558533,502.2951814,17077268.75,0,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA-MS/MS)","503.2993,484.2828, 466.2750, 171.1168",,L02000035
Losartan_2794_ p,Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC,422.162187,C22H23Cl1N6O1,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,114798-26-4,3961,3824,DTXSID7023227,9.315241867,423.1696541,16654442.35,0,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)","425.1665,424.1729,",,L02000036
Chloridazon-methyl-desphenyl_699_ p,ClC(=C(C=N1)N)C(=O)N1C,159.0199395,C5H6Cl1N3O1,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,17254-80-7,594330,516658,DTXSID80891453,2.266651833,160.0272213,6375140.813,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","162.0243,116.9980, 130.0059, 145.0045",,L02000046
Metolachlor-OXA_265_n,CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O,279.1470582,C15H21N1O4,"InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)",LNOOSYCKMKZOJB-UHFFFAOYSA-N,152019-73-3,15842092,21170688,DTXSID6037568,9.3212248,278.1396847,4530481.478,0,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","160.1128, 158.0975",,L02000054
Levetiracetam,CC[C@H](C(=O)N)N1CCCC1=O,170.1055277,C8H14N2O2,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1",HPHUVLMMVZITSG-ZCFIWIBFSA-N,102767-28-2,441341,390096,DTXSID10146044,3.26,171.1131,714949,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","126.0918, 98.0969",,L02000080
Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,9.19,287.0588,3957448,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","269.0487, 241.0535, 231.0691, 166.0059",,L02000086
Sulpirid,CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,341.1409272,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,15676-16-1,5355,5162,DTXSID1042574,1.91,342.1492,1337872,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","112.1124, 214.0171, 98.0968",,L02000091
Tiaprid,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,328.1456782,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,51012-32-9,5467,5268,DTXSID0023664,2.82,329.1538,5207337,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","256.0646, 212.0378",,L02000094
Vildagliptin,N#C[C@H]4N(C(=O)CNC13CC2CC(C1)CC(O)(C2)C3)CCC4,303.194677,C17H25N3O2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1",SYOKIDBDQMKNDQ-XWTIBIIYSA-N,,6918537,5293734,DTXSID80881091,2.37,304.2029,674678,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","154.0980, 151.1123, 97.0762",,L02000095
Alachlor-ESA +Acetochlor-ESA,CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O,315.1140438,C14H21NO5S,"InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)",UTCJUUGCHWHUNI-UHFFFAOYSA-N,142363-53-9,115236,103108,DTXSID6037485,7.97,314.1059,1606359,N/A,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS). SMILES, CAS from Alachlor-ESA","120.9599, 79.9569",,L02000100
Alachlor-OXA+Acetochlor-OXA,CCc1cccc(CC)c1N(COC)C(=O)C(O)=O,265.1314081,C14H19NO4,"InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)",MHCYOELBTPOBIU-UHFFFAOYSA-N,171262-17-2,14924483,21170709,DTXSID1037486,7.86,264.1233,755789,N/A,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","144.0816, 160.1128",,L02000101
Tramadol_2567_ p,COC1=CC=CC(=C1)[C@@]2(O)CCCC[C@@H]2CN(C)C,263.188529,C16H25N1O2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,27203-92-5,33741,31105,DTXSID90858931,5.095756133,264.1958593,169498023.8,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","265.1991,121.0651",,L02000008
Phenazon (Antipyrin- ID 2519)_338_ p,CN1N(C(=O)C=C1C)C2=CC=CC=C2,188.094963,C11H12N2O1,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,4.789598633,189.1022584,120486742.8,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","190.1057,147.0920, 130.0656, 146.0842, 174.0797",,L02000012
Atrazine-Desethyl_309_ p,c1(nc(nc(n1)Cl)N)NC(C)C,187.062473,C6H10Cl1N5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,5.744583075,188.069899,57137723.39,606998.4832,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","190.0668,146.0233, 146.0233, 110.0466",,L02000022
Terbutylazin-desethyl_671_ p,Nc1nc(NC(C)(C)C)nc(Cl)n1,201.0781231,C7H12Cl1N5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,7.7272385,202.0854157,46994966.55,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","204.0825,146.0233, 104.0015, 110.0466, 79.0062",,L02000025
Clindamycin_657_ p,CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,424.1798708,C18H33Cl1N2O5S1,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1",KDLRVYVGXIQJDK-NOWPCOIGSA-N,18323-44-9,29029,27005,NA,7.012209967,425.1873218,9323445.969,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","427.1847,126.1280, 377.1830",,L02000041
Telmisartan,n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,9.67,515.2452,7591446,N/A,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA MS/MS)","498.2389, ",,L02000092
Terbutylazine_284_ p,c1(nc(nc(n1)Cl)NCC)NC(C)(C)C,229.1094232,C9H16Cl1N5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,10.404057,230.1167174,152928846,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","232.1138,231.1201,174.0547, 132.0328, 146.0233",,L02000009
N-N-diethyl-3-methylbenzamide (DEET)_213_ p,c1(C(N(CC)CC)=O)cc(C)ccc1,191.1310142,C12H17N1O1,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,8.800476917,192.1382566,250470399.4,4797258.151,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","193.1416,119.0496, 118.0657",,L02000007
Valsartan_2583_ p,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[C@@H](C(C)C)C(O)=O,435.2270398,C24H29N5O3,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,137862-53-4,60846,54833,NA,11.25665067,436.2341888,124640082.4,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","437.2379,235.0987, 291.1501, 306.1723, 418.2248, 408.2296",,L02000011
Candesartan_2804_ p,c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1,440.1596885,C24H20N6O3,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,139481-59-7,2541,2445,DTXSID0022725,9.568459367,441.1670258,71303298.17,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","442.1704,263.1301, 423.1576, 235.1237, 235.0988, 207.0922",,L02000018
Metolachlor-ESA,O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O,329.1296938,C15H23N1O5S1,"InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)",CIGKZVUEZXGYSV-UHFFFAOYSA-N,171118-09-5,6426849,4932269,DTXSID1037567,8.16,328.1214,5614772,N/A,M-H,negative,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","120.9599, 192.0331, 135.0812",,L02000105
Sulfamethoxazol_298_ p,c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1,253.0521122,C10H11N3O3S1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,4.6990022,254.0594441,33400109.28,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","255.0628,156.0119, 108.0449, 99.0554",,L02000029
Carbamazepine_194_ p,N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O,236.094963,C15H12N2O1,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,7.927686733,237.1022905,374459997.2,2381554.898,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","238.1056,239.1091,194.0968, 192.0814, 193.0892, 179.0733, 167.0861",,L02000005
Lamotrigin_2676_ p,Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,84057-84-1,3878,3741,DTXSID2023195,5.4855429,256.01514,110372505.6,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","258.0123,260.0094,257.0186,259.0157,210.9832, 186.9830, 220.0391, 185.9878",,L02000013
Atenololsaeure (Metoprololsaeure)_697_ p,CC(C)NCC(O)COc1ccc(cc1)CC(=O)O,267.1470582,C14H21N1O4,"InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)",PUQIRTNPJRFRCZ-UHFFFAOYSA-N,56392-14-4,62936,56653,DTXSID70881080,3.9648056,268.1543605,109433751.2,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","269.1576,145.0654, 191.0709, 165.0552, 116.1074, 226.1071",,L02000014
Valsartansaeure_2795_ p,C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3,266.0803756,C14H10N4O2,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,164265-78-5,19388302,14220337,DTXSID20881090,6.937653033,267.0876514,82817133.07,0,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)","268.091,",,L02000016
Carbamazepin-10-11-dihydro-10-11-dihydroxy_2701_ p,c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,58955-93-4,114725,102714,DTXSID10891461,6.1013763,271.107758,67786650.23,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","272.1111,180.0813, 210.0918, 208.0756",,L02000019
Cyclamat_2813_n,C1(CCCCC1)NS(O)(=O)=O,179.0616143,C6H13N1O3S1,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",HCAJEUSONLESMK-UHFFFAOYSA-N,100-88-9,7533,7252,DTXSID5041809,3.6284814,178.0542503,60569758.07,0,M-H,negative,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA-MS/MS)","179.0574,95.976",,L02000020
Saccharin_2816_n,c12c(C(=O)NS1(=O)=O)cccc2,182.999014,C7H5N1O3S1,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,81-07-2,5143,4959,DTXSID5021251,1.986600533,181.9918564,7696273.348,0,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000044
Metformin,CN(C)C(=N)NC(N)=N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,0.96,130.109,40414943,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","85.0515, 88.0876, 113.0825, 71.0610",,L02000083
p-Toluenesulfonic acid,CC1=CC=C(C=C1)S(=O)(=O)O,172.0194151,C7H8O3S,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",JOXIMZWYDAKGHI-UHFFFAOYSA-N,104-15-4,6101,5876,DTXSID0026701,3.36,171.0115,6701159,N/A,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000106
4-Aminopyrin (4-Aminoantipyrin 4-AA),c(ccc1N(N(C=2C)C)C(=O)C2N)cc1,203.105862,C11H13N3O1,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,83-07-8,2151,2066,DTXSID8048860,4,204.1138,4105924,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","94.0655, 104.0497, 159.0918",,L02000066
4-Acetamidoantipyrine ( N-Acetyl-4-Aminoantipyrine 4-AAA)_236_ p,CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,3.927212767,246.1237933,934585908.5,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","247.1271,247.1207,248.1307,94.0655, 104.0497, 159.0918",,L02000003
4-Formylaminoantipyrine (4-FAA)_1038_ p,O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8,72666,65525,DTXSID10168241,3.868486333,232.1081208,581514787.2,0,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","233.1115,104.0500, 94.0655",,L02000004
Iohexol_231_ p,OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO,820.8803234,C19H26I3N3O9,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)",NTHXOOBQLCIOLC-UHFFFAOYSA-N,66108-95-0,3730,3599,DTXSID6023157,1.583869167,821.8878555,513735.1663,0,M+H,positive,Yes,Target-q,"Level 1, 4 IP (HRMS+DIA MS/MS)","803.8808, ",,L02000065
Acesulfam,S1(NC(C=C(O1)C)=O)(=O)=O,162.9939286,C4H5NO4S,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,33665-90-6,36573,33607,DTXSID0048006,1.6,161.9862,6327592,N/A,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000099
4&5-Methyl-Benzotriazole_167_ p,c12c(cc(C)cc2)nn[nH]1,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,136-85-6,8705,8381,DTXSID1038743,5.9740652,134.0711982,1805008873,23717540.55,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS). SMILES, CAS for 5-MeBT","135.0746,135.0682,105.0453, 106.0653, 95.0495",,L02000001
Benzotriazole_166_ p,c12c(nn[nH]1)cccc2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,4.689145375,120.0556107,1145668713,1388426.482,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","121.0589,121.0526,92.0501",,L02000002
Caffeine_303_ p,c12c(n(c(=O)n(c1=O)C)C)ncn2C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,4.085984575,195.0876062,346469079.2,6013727.84,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","196.091,196.0847,138.0666, 110.0717, 123.0431, 83.0608",,L02000006
Iopromid_242_NH4,CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,790.8697587,C18H24I3N3O8,"InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)",DGAIEPBNLOQYER-UHFFFAOYSA-N,73334-07-3,3736,3605,DTXSID0023163,2.867464567,791.8770442,11028354.62,0,M+H,positive,No,Target-q,"Level 1, 2 IP (HRMS only)","792.8802,",,L02000040
Iomeprol,Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO,776.8541087,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)",NJKDOADNQSYQEV-UHFFFAOYSA-N,78649-41-9,3731,3600,DTXSID1049061,1.68,777.864,305195,N/A,M+H,positive,Yes,Target-q,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","686.7986, 558.8839, 531.9005",,L02000077
Sucralose,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O,396.0145506,C12H19Cl3O8,"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2",BAQAVOSOZGMPRM-UHFFFAOYSA-N,56038-13-2,5066234,4243140,NA,4.63,395.0057,422547,N/A,M-H,negative,No,Target-q,"Level 1, 2 IP (HRMS only)",-,,L02000107
Metazachlor-ESA_705_n,O=C(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O,323.093977,C14H17N3O4S1,"InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)",IPVCSECPEVHQOV-UHFFFAOYSA-N,172960-62-2,86290102,28290254,DTXSID40891454,5.602374,322.0866622,6472523.289,0,M-H,negative,-,Target,,-,,L02000045
Azoxystrobin_89_ p,N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1,403.1168206,C22H17N3O5,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,131860-33-8,3034285,2298772,DTXSID0032520,10.16601267,404.1241067,4551561.501,0,M+H,positive,Yes,Target,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","372.0993, ",,L02000053
Metamitron-Desamino_4_ p,c(ccc1C(=NN=C2C)C(=O)N2)cc1,187.0745619,C10H9N3O1,"InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)",OUSYWCQYMPDAEO-UHFFFAOYSA-N,36993-94-9,181502,157884,DTXSID30190483,5.159012933,188.0817576,2570060.699,0,M+H,positive,Yes,Target,"Level 1, 4.5 IP (HRMS+dds-MS/MS)","160.0879, 119.0606, 92.0499",,L02000060
Pyrimidinol_2706_ p,O=C/1/N=C(\N\C(=C\1)C)C(C)C,152.094963,C8H12N2O1,"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)",AJPIUNPJBFBUKK-UHFFFAOYSA-N,2814-20-2,17777,16799,DTXSID1027502,3.493377967,170.1287716,1598490.699,0,M+NH4,positive,Yes,Target,"Level1, 4 IP (HRMS+DIA MS/MS)","137.0712, ",,L02000062
Perfluornonansaeure (PFNA)_2718_n,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,463.970509,C9H1F17O2,"InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)",UZUFPBIDKMEQEQ-UHFFFAOYSA-N,375-95-1,67821,61138,DTXSID8031863,14.64503567,462.9635136,1141786.629,0,M-H,negative,Yes,Target,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","418.9727, 218.9854, 168.9890",,L02000064
Atrazin-desethyl-2-hydroxy ( Prometon-Hydroxy-Desisopropyl),n(c(nc1NC(C)C)O)c(n1)N,169.09636,C6H11N5O,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,19988-24-0,107740,96906,DTXSID80173802,1.57,170.1035,492207,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","86.0353, ",,L02000067
Diatrizoat (Amidotrizoesaeure),CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I,613.7696508,C11H9I3N2O4,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)",YVPYQUNUQOZFHG-UHFFFAOYSA-N,117-96-4,2140,2055,DTXSID0044521,1.78,614.7773,84980,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","360.9676, 233.0564",,L02000073
EDDP (2-Ethylidene-1-5-dimethyl-3-3-diphenylpyrrolidin),C/C=C/1\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3,277.1830497,C20H23N,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+",AJRJPORIQGYFMT-RMOCHZDMSA-N,30223-73-5,5352621,4509491,NA,6.75,278.1902,756763,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","249.1509, 234.1287",,L02000076
Iopamidol,CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I,776.8541087,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)",XQZXYNRDCRIARQ-UHFFFAOYSA-N,62883-00-5,3734,3603,DTXSID90860751,1.31,777.8608,189234,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","558.8835, ",,L02000078
Melamin,c1(nc(nc(n1)N)N)N,126.0653942,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,108-78-1,7955,7667,DTXSID6020802,0.92,127.0727,13580852,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","85.0513, ",,L02000082
Sotalol,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,272.1194635,C12H20N2O3S,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",ZBMZVLHSJCTVON-UHFFFAOYSA-N,3930-20-9,5253,5063,DTXSID0023589,1.95,273.1267,481132,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","176.1303, 134.0836, 118.0654",,L02000090
Thiabendazol,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,201.0360682,C10H7N3S,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",WJCNZQLZVWNLKY-UHFFFAOYSA-N,148-79-8,5430,5237,DTXSID0021337,4.21,202.0438,535202,N/A,M+H,positive,Yes,Target,"Level 1, 4 IP (HRMS+DIA MS/MS)","131.0605, 92.0498",,L02000093
2-Naphthalinsulfonsaeure,OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O,208.0194151,C10H8O3S,"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)",KVBGVZZKJNLNJU-UHFFFAOYSA-N,120-18-3,8420,8113,DTXSID5044788,5.38,207.0115,6349940,N/A,M-H,negative,Yes,Target,"Level 1, 4.5 IP (HRMS+ddsMS/MS)","143.0498, 115.0551",,L02000098
Linoleic acid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,280.2402303,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",OYHQOLUKZRVURQ-HZJYTTRNSA-N,60-33-3,5280450,4444105,DTXSID2025505,19.56,279.2319,2006276,N/A,M-H,negative,No,Target,"Level 1, 2 IP (HRMS only)",-,,L02000103
C10-DATS,-,296.144616,C16H24O3S,-,,-,-,-,,14.58184525,295.1372894,752508933.2,461006.517,M-H,negative,No,IsomerMix,"Level 3: MS, RT match OK, not 100 % clear",-,,L02000116
C11-DATS,-,310.160266,C17H26O3S,-,,-,-,-,,15.9062395,309.1530266,507788120.9,607923.2289,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","310.1563,",,L02000117
C11-SPC,-,342.150095,C17H26O5S,-,,-,-,-,,12.57,341.1428,5700000,N/A,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000118
C12-AE10S,-,706.417328,C32H66O14S,-,,-,-,-,,18.12739267,705.4095576,5181877.574,0,M-H,negative,No,IsomerMix,"Level 3: RT, others in series",-,,L02000119
C12-AE6S,-,530.312469,C24H50O10S,-,,-,-,-,,17.99550083,529.3051141,78976659.82,1662136.203,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, others in series","530.3085,96.9602",,L02000121
C12-AE7S,-,574.338684,C26H54O11S,-,,-,-,-,,18.0891412,573.3311737,42750254.47,820592.7527,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, others in series","574.3345,96.9602",,L02000122
C12-AE8S,-,618.364898,C28H58O12S,-,,-,-,-,,18.10792833,617.3573286,24820202.29,0,M-H,negative,No,IsomerMix,"Level 3: RT, others in series",-,,L02000123
C12-AE9S,-,662.391113,C30H62O13S,-,,-,-,-,,18.13841933,661.3834007,13354488.35,0,M-H,negative,No,IsomerMix,"Level 3: RT, others in series","662.3867,",,L02000124
C12-AS,-,266.15518,C12H26O4S,-,,-,-,-,,16.15486267,265.1479655,12108228266,452417366.8,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, in silico confirmation. Exact isomer unclear","268.1469,267.1546,267.1436,266.1512,266.1477,",,L02000125
C12-SPC,-,356.165745,C18H28O5S,-,,-,-,-,,13.77,355.1585,2900000,N/A,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000126
C13-SPC,-,370.181395,C19H30O5S,-,,-,-,-,,13.27,369.1741,450000,N/A,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000127
C14-AS,-,294.18648,C14H30O4S,-,,-,-,-,,18.4823845,293.1793157,7426002490,175880720.4,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, in silico confirmation. Exact isomer unclear","295.1857,296.178,295.1748,294.1825,",,L02000128
C15-AS,-,308.202131,C15H32O4S,-,,-,-,-,,19.63991225,307.1948714,40426971.5,485953.3477,M-H,negative,No,IsomerMix,"Level 3: others in series present in sample, RT matches, no MS/MS available",-,,L02000129
C16-AS,-,322.217781,C16H34O4S,-,,-,-,-,,20.72790025,321.2104846,10441178619,16891144.81,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, in silico confirmation. Exact isomer unclear","325.2125,324.2093,323.2059,323.2166,322.2137,",,L02000130
C3-SPC,-,230.024894,C9H10O5S1,-,,-,-,-,,4.948596925,229.0175159,6820828.582,323077.5512,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000131
C3-SPC,-,230.024894,C9H10O5S1,-,,-,-,-,,3.5168101,229.0175206,33794704.89,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","230.0208,",,L02000132
C4-SPC,-,244.040544,C10H12O5S1,-,,-,-,-,,6.054137333,243.0331881,16504439.23,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","289.0388,",,L02000133
C4-SPC,-,244.040544,C10H12O5S1,-,,-,-,-,,4.7133074,243.0331984,168977201.7,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","244.0366,245.029,",,L02000134
C4-SPC,-,244.040544,C10H12O5S1,-,,-,-,-,,4.120198833,243.0332166,26983831.01,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000135
C5-SPC,-,258.056195,C11H14O5S1,-,,-,-,-,,5.842266233,257.0490129,162142135.6,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","258.0524,",,L02000136
C5-SPC,-,258.056195,C11H14O5S1,-,,-,-,-,,5.2126172,257.0490245,216476652.9,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","258.0524,259.0447,",,L02000137
C6-SPC,-,272.071845,C12H16O5S,-,,-,-,-,,6.1972591,271.0647145,396331991.5,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","272.068,317.0664,",,L02000138
C6-SPC,-,272.071845,C12H16O5S,-,,-,-,-,,6.722304333,271.0647199,141049841.9,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000139
C7-SPC,-,286.087495,C13H18O5S,-,,-,-,-,,7.038838375,285.0802533,448095663.2,342401.6434,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","287.076,286.0835,",,L02000140
C8-SPC,-,300.103145,C14H20O5S,-,,-,-,-,,8.139264233,299.095822,201594978.4,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear","300.0991,",,L02000141
C9-DATS,-,282.128966,C15H22O3S,-,,-,-,-,,13.15637033,281.1216476,135099107.8,0,M-H,negative,Yes,IsomerMix,"Level 3: MS/MS, RT match OK, not 100 % clear",-,,L02000142
C9-SPC,-,314.118795,C15H22O5S,-,,-,-,-,,9.3,313.1115,4700000,N/A,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000143
STA-1C,-,270.056195,C12H14O5S,-,,-,-,-,,5.892853733,269.049052,118590347.9,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","270.0524,",,L02000145
STA-1C,-,270.056195,C12H14O5S,-,,-,-,-,,5.238874933,269.0490611,99415285.37,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","270.0524,",,L02000146
STA-2C,-,284.071845,C13H16O5S,-,,-,-,-,,6.442800367,283.0645285,187463316.7,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","284.0678,285.0601,",,L02000147
STA-2C,-,284.071845,C13H16O5S,-,,-,-,-,,5.504581,283.0645314,94490588.29,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear",-,,L02000148
STA-3C,-,298.087495,C14H18O5S,-,,-,-,-,,7.5084957,297.0801533,432682716.6,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","298.0835,",,L02000149
STA-4C,-,312.103145,C15H20O5S,-,,-,-,-,,9.019628767,311.0959577,147325822.2,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT: isomer not clear","312.0993,",,L02000150
PEG-10EO,-,458.272712,C20H42O11,-,,-,-,-,,5.12761375,459.2798591,132014897.4,2203342.62,M+H,positive,No,IsomerMix,"Level 3: MS, RT, chromatography, others in series","460.2833,460.2753,481.2619,497.2365,477.3098,",,L02000152
PEG-11EO,-,502.298927,C22H46O12,-,,-,-,-,,5.34480966,503.3063513,106905411,2300242.01,M+H,positive,No,IsomerMix,"Level 3: MS, RT, chromatography, others in series","504.3096,521.3363,541.2625,525.2881,",,L02000153
PEG-12EO,-,546.325142,C24H50O13,-,,-,-,-,,5.53364118,547.3324555,86913827.08,1623967.652,M+H,positive,No,IsomerMix,"Level 3: MS, RT, chromatography, others in series","548.3359,569.3142,",,L02000154
PEG-13EO,-,590.351356,C26H54O14,-,,-,-,-,,5.70082978,591.3585459,64222043.8,1216931.821,M+H,positive,No,IsomerMix,"Level 3: MS, RT, chromatography, others in series",-,,L02000155
PEG-14EO,-,634.377571,C28H58O15,-,,-,-,-,,5.841816017,652.4113983,189529072.8,6905258.565,M+NH4,positive,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography, other members in series","653.4148,635.3847,636.3881,657.3666, 89.0597,133.0859,177.1124",,L02000156
C14-SPC,-,384.197045,C20H32O5S,-,,-,-,-,,14.418992,383.1897452,1878995.71,0,M-H,negative,No,IsomerMix,"Level 2: RT, chromatography: isomer not clear",-,,L02000160
C10-SPC,-,328.134445,C16H24O5S,-,,-,-,-,,10.253982,327.1272226,101457707.6,0,M-H,negative,Yes,IsomerMix,"Level 2: MS/MS, RT, chromatography: isomer not clear",-,,L02000161
OP,CCCCCCCCC1=CC=C(C=C1)O ,206.1670653,C14H22O1,"InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3",NTDQQZYCCIDJRK-UHFFFAOYSA-N,-,15730,14958,DTXSID9022312,14.00338267,207.1743486,114723205.2,0,M+H,positive,No,Suspect,"Level 3: MS, RT match with other samples",-,,L02000151
NP-1EC,CCCCCCCCCc1ccc(cc1)OCC(=O)O,278.1881947,C17H26O3,"InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)",NISAHDHKGPWBEM-UHFFFAOYSA-N,-,18380,17357,DTXSID4062850,16.897245,277.1807672,15832265.19,0,M-H,negative,No,Suspect,"Level 3: RT match with other samples, no MS/MS. None others in series present",-,,L02000144
Phthalic_acid_bis-butyl_ester,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,16.570015,277.1444397,1740682215,52493136.05,M-H,negative,Yes,Suspect,Level 2; confirmed with MS/MS but very high blind & blank values. Both butyl and isobutyl peaks seen. RT closer to 14.7?,"278.1478,279.1515,279.1481,149, 205",,L02000108
Phthalic_acid_bis-butyl_ester,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,15.77884733,323.1487392,3340070.616,0,M+FA-H,negative,-,Suspect,"Level 2; confirmed with MS/MS, see M-H-",-,,L02000114
PEG-7EO,O(CCOCCO)CCOCCOCCOCCOCCO,326.1940679,C14H30O8,"InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2",XPJRQAIZZQMSCM-UHFFFAOYSA-N,5617-32-3,79718,72017,DTXSID10204698,4.250695917,327.201322,263697210,8770834.841,M+H,positive,Yes,Suspect,"Level 2: MS/MS, RT, chromatography, in silico methods","328.2047,345.2313,349.1833,",,L02000157
PEG-8EO,O(CCOCCO)CCOCCOCCOCCOCCOCCO,370.2202827,C16H34O9,"InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2",GLZWNFNQMJAZGY-UHFFFAOYSA-N,5117-19-1,78798,71135,DTXSID3058618,4.5983628,371.2276219,189011955.3,4307511.364,M+H,positive,Yes,Suspect,"Level 2: MS/MS, RT, chromatography, in silico methods","372.231,393.2095,394.213,389.2575,",,L02000158
PEG-9EO,O(CCOCCOCCO)CCOCCOCCOCCOCCOCCO,414.2464974,C18H38O10,"InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2",YZUUTMGDONTGTN-UHFFFAOYSA-N,3386-18-3,4867,4701,DTXSID10187492,4.88137762,415.2538397,153611343.3,2622473.74,M+H,positive,Yes,Suspect,"Level 2: MS/MS, RT, chromatography, in silico methods","416.2571,417.2592,438.2391,433.2837,434.2857,437.2357,",,L02000159
C12-AE5S,O=S(=O)(O)OCCOCCOCCOCCOCCOCCCCCCCCCCCC,486.2862541,C22H46O9S,"InChI=1S/C22H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-14-27-15-16-28-17-18-29-19-20-30-21-22-31-32(23,24)25/h2-22H2,1H3,(H,23,24,25)",PGQXGWUGIBIDNM-UHFFFAOYSA-N,-,6426656,4932094,NA,17.9245298,485.2789943,129396609.9,5758653.57,M-H,negative,Yes,Suspect,"Level 2: MS/MS, RT, in silico match","487.2857,486.2823,",,L02000120
"Compon.56; 2,4-dichlorobenzoic acid",C1=CC(=C(C=C1Cl)Cl)C(=O)O,189.9588347,C7H4Cl2O2,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",ATCRIUVQKHMXSH-UHFFFAOYSA-N,35915-19-6,5787,5583,DTXSID0024977,9.2680633,188.9516933,76372019.29,1664864.201,M-H,negative,Yes,IDNT,"Level 2: MS/MS & RT match, in silico evidence. Common cross-contaminant in sample prep.","190.9488,",,L02000162
Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,10.68,284.1417,60,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000026
Sulfacetamide,CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,214.0412132,C8H9N2O3SNa,"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",SKIVFJLNDNKQPD-UHFFFAOYSA-N,144-80-9,5320,5129,DTXSID8026060,0.54,237.031,42.5,N/A,M+Na+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000001
Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,4.92,195.0882,505.6,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000003
Morantel,CC1=C(SC=C1)/C=C/C2=NCCCN2C,220.1034195,C12H16N2S,"InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+",NVEPPWDVLBMNMB-SNAWJCMRSA-N,20574-50-9,5353792,4510219,DTXSID9048562,6.66,221.1112,43.9,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000008
Agroclavine,CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,238.1469986,C16H18N2,"InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1",XJOOMMHNYOJWCZ-UKRRQHHQSA-N,548-42-5,73484,66176,NA,7.96,239.1548,30.8,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000010
Pirimicarb,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,238.1429758,C11H18N4O2,InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,YFGYUFNIOHWBOB-UHFFFAOYSA-N,23103-98-2,31645,29348,DTXSID1032569,8.71,239.1508,40.5,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000013
Isoprocarb,CC(C)C1=CC=CC=C1OC(=O)NC,193.1102787,C11H15NO2,"InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)",QBSJMKIUCUGGNG-UHFFFAOYSA-N,2631-40-5,17517,16564,DTXSID6042072,8.74,194.1181,65.8,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",137.0966,,L16000014
"3,4,5-Trimethacarb",O=C(Oc1cc(c(c(c1)C)C)C)NC,193.1102787,C11H15NO2,"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)",AUQAUAIUNJIIEP-UHFFFAOYSA-N,2686-99-9,17592,16632,DTXSID1040322,9.02,194.1181,130.7,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000017
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,9.06,192.1388,399.9,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",91.0548,,L16000018
Desonide,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,416.2198887,C24H32O6,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1",WBGKWQHBNHJJPZ-LECWWXJVSA-N,638-94-8,5311066,4470603,DTXSID7046756,9.65,417.2277,50.1,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000019
Praziquantel,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,312.183778,C19H24N2O2,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2",FSVJFNAIGNNGKK-UHFFFAOYSA-N,55268-74-1,4891,4722,DTXSID9021182,9.8,313.1916,80.7,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",83.0861,,L16000020
Propazine,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,139-40-2,4937,4768,DTXSID3021196,9.87,230.1172,79.8,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000022
Terbuthylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,9.87,230.1172,79.8,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000023
Methoxyfenozide,CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,368.2099928,C22H27N2O3Na,"InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)",QCAWEPFNJXQPAN-UHFFFAOYSA-N,161050-58-4,105010,94755,DTXSID3032628,10.06,391.1998,30.4,N/A,M+Na+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000024
Myclobutanil,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,288.1141742,C15H17ClN4,"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3",HZJKXKUJVSEEFU-UHFFFAOYSA-N,88671-89-0,6336,6096,DTXSID8024315,10.23,289.122,84.5,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",70.0405,,L16000025
Propisochlor,ClCC(=O)N(c1c(cccc1CC)C)COC(C)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3",KZNDFYDURHAESM-UHFFFAOYSA-N,86763-47-5,167454,146492,DTXSID2058205,10.68,284.1417,60,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",,,L16000027
Pyridaben,CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl,364.1376121,C19H25ClN2OS,"InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3",DWFZBUWUXWZWKD-UHFFFAOYSA-N,96489-71-3,91754,82852,DTXSID5032573,13.19,365.1454,56.8,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",147.1174,,L16000029
Carbosulfan,CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,380.2133639,C20H32N2O3S,"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",JLQUFIHWVLZVTJ-UHFFFAOYSA-N,55285-14-8,41384,37764,DTXSID5023950,13.29,381.2212,38.1,N/A,M+H+,,Yes,Suspect,"Rt, exact mass <10 ppm, isotopic pattern",160.116,,L16000030
Bisoprolol,CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,325.2253085,C18H31NO4,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",VHYCDWMUTMEGQY-UHFFFAOYSA-N,66722-44-9,2405,2312,DTXSID6022682,7.62,326.2331,36,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000009
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,8.99,207.1497,63,N/A,M+H+,,Yes,Target-q,reference standard,72.0449,,L16000016
Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,37350-58-6,4171,4027,DTXSID2023309,6.4,268.1913,194.3,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000007
Atrazine-desisopropyl,CCNC1=NC(=NC(=N1)N)Cl,173.0468229,C5H8ClN5,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,1007-28-9 ,13878,13278,DTXSID0037495,9.87,174.0546,30.4,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000021
Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,6.28,192.0773,45.8,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000006
Atrazine,c1(nc(nc(n1)Cl)NCC)NC(C)C,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,8.84,216.1016,55.3,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000015
Carbamazepin,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,8.53,237.1028,853.5,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000012
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,5.3,254.0599,36.7,N/A,M+H+,,Yes,Target-q,reference standard,156.0119,,L16000005
Metformin,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,0.88,130.1093,778,N/A,M+H+,,Yes,Target-q,reference standard,,,L16000002
Lidocaine,O=C(Nc1c(cccc1C)C)CN(CC)CC,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,5.23402985,235.1800401,8526.786082,0,M+H+,,Yes,Suspect,"library match (DAIOS), ratio of MS/MS","58.0653, 86.0958",78.6,L06000011
Fexofenadine,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,501.2879087,C32H39NO4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,83799-24-0,3348,3231,DTXSID00861411,8.080918502,502.2954,6430.925402,0,M+H+,,Yes,Suspect,"library match, ratio of MS/MS","91.0523, 131.0840, 143.0836, 171.1154, 233.1149, 262.1581, 466.2742, 484.2841",96.4,L06000028
Niflumic acid,C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,282.0616122,C13H9F3N2O2,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",JZFPYUNJRRFVQU-UHFFFAOYSA-N,4394-00-7,4488,4333,DTXSID1023368,12.01803973,283.0689693,1512.031275,0,M+H+,,Yes,Suspect,"library match (DAIOS), ratio of MS/MS","145.0242, 168.0669, 196.0606, 217.0566, 245.0516, 265.0579",117.3,L06000046
Galaxolid-Lacton,CC1COC(=O)c2c1cc3c(c2)C(C(C3(C)C)C)(C)C,272.17763,C18H24O2,"InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3",PGMHPYRIXBRRQD-UHFFFAOYSA-N,,69131857,28290252,DTXSID10881089,15.22564974,273.1846547,7791.24081,0,M+H+,,Yes,Suspect,"library match (DAIOS), ratio of MS/MS","129.0689, 157.1019, 197.1307, 212.1535, 225.1256, 240.1509, 255.1732",> 150,L06000051
Cotinine,O=C2N(C)[C@H](c1cnccc1)CC2,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,486-56-6,854019,746405,DTXSID1047576,1.462506914,177.102107,10750.926,0,M+H+,,Yes,Suspect,"library match, exact mass","80.0493, 98.0590, 118.0642, 131.0642, 159.0908, 177.1011",51.5,L06000052
Glucosamine,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O,179.0793725,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",MSWZFWKMSRAUBD-QZABAPFNSA-N,90-77-7,441477,390201,DTXSID4023098,1.471311939,180.0866064,2033.534629,0,M+H+,,Yes,Suspect,"library match, exact mass","106.0643, 120.0792, 121.0871, 134.0958, 162.0905",51.5,L06000053
Pramiracetam,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,269.2103271,C14H27N3O2,"InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)",ZULJGOSFKWFVRX-UHFFFAOYSA-N,68497-62-1 ,51712,46801,DTXSID60218604,1.498143023,270.2178392,4491.409337,0,M+H+,,Yes,Suspect,"library match, exact mass","70.0646, 98.0594, 169.0957",51.7,L06000054
Tebatizole,CC(C)(C)C1=CSC(=N1)N2CCN(CC2)C,239.1456187,C12H21N3S,"InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(13-10)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3",KJWKKFSEVNVWPM-UHFFFAOYSA-N,54147-28-3 ,3085056,2342033,DTXSID10202492,4.614214249,240.152977,6083.196957,0,M+H+,,No,Suspect,"library match, exact mass",,74.1,L06000056
Theophylline,CN1C2=C(C(=O)N(C1=O)C)NC=N2,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,58-55-9,2153,2068,DTXSID5021336,4.652797901,181.0716458,10537.68749,0,M+H+,,Yes,Suspect,"library match, exact mass","55.0298, 69.0455, 96.0549, 124.0496",74.4,L06000057
Acetylpheneturide,CCC(C1=CC=CC=C1)C(=O)NC(=O)NC(=O)C,248.1160924,C13H16N2O3,"InChI=1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)",GBPZSCQLDXUGNO-UHFFFAOYSA-N,13402-08-9,1999,1922,DTXSID8048789,4.692425925,249.1231284,33345.12797,0,M+H+,,Yes,Suspect,"library match, exact mass","145.0750, 174.0779, 187.0859, 188.0935, 203.1171, 215.0811, 216.0889, 231.1124",74.7,L06000058
Triapride,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,328.1456782,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,51012-32-9,5467,5268,DTXSID0023664,4.695326807,329.1526844,9486.108194,0,M+H+,,Yes,Suspect,"library match, exact mass","80.9724, 98.9834, 213.0208, 256.0628",74.7,L06000059
Ambenoxan,COCCOCCNCC1COC2=CC=CC=C2O1,267.1470582,C14H21NO4,"InChI=1S/C14H21NO4/c1-16-8-9-17-7-6-15-10-12-11-18-13-4-2-3-5-14(13)19-12/h2-5,12,15H,6-11H2,1H3",IRDXKUVPWPVZMA-UHFFFAOYSA-N,1617-99-8,15378,14637,NA,4.747307362,268.1540772,17416.88786,0,M+H+,,Yes,Suspect,"library match, exact mass","91.0532, 145.0639, 165.0537, 191.0699",75.1,L06000060
Propacetamol,CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C,264.1473925,C14H20N2O3,"InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)",QTGAJCQTLIRCFL-UHFFFAOYSA-N,66532-85-2,68865,62097,DTXSID3057800,4.759821356,265.1543779,9243.841645,0,M+H+,,Yes,Suspect,"library match, exact mass","95.0602, 164.0926, 177.1014, 203.1178, 219.1481, 247.1437",75.2,L06000061
8-Hydroxychinolin (8-Hydroxyquinoline),c1cc2cccnc2c(c1)O,145.0527638,C9H7NO,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",MCJGNVYPOGVAJF-UHFFFAOYSA-N,,1923,1847,DTXSID5020730,4.770026595,146.0590886,2699.833361,0,M+H+,,Yes,Suspect,"library match, exact mass","51.0243, 65.0390, 77.0380, 91.0539, 104.0493, 117.0565, 128.0493",75.3,L06000062
Anabaseine,n2cc(/C1=N/CCCC1)ccc2,160.1000484,C10H12N2,"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2",AUBPMADJYNSPOA-UHFFFAOYSA-N,573921,18985,17923,DTXSID50188266,5.11852798,161.1069272,1343.235155,0,M+H+,,Yes,Suspect,"library match, exact mass","77.0383, 91.0537, 120.0808, 145.0756",77.8,L06000063
Acridin,c1c3ccccc3nc2ccccc12,179.0734993,C13H9N,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,DZBUGLKDJFMEHC-UHFFFAOYSA-N,260-94-6,9215,8860,DTXSID8059766,5.265774643,180.0801956,3242.566768,0,M+H+,,Yes,Suspect,"library match, exact mass","151.0528, 152.0610, 178.0637, 179.0714",78.8,L06000064
Acetylhelenalin,C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2,304.1310737,C17H20O5,"InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1",DCNRYQODUSSOKC-HKHYKUHTSA-N,10180-86-6,442142,390661,DTXSID60144191,6.346537997,305.1389497,14500.77907,0,M+H+,,Yes,Suspect,"library match, exact mass","211.1300, 260.1046, 261.1123",86.6,L06000066
Molindone,CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C,276.183778,C16H24N2O2,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",KLPWJLBORRMFGK-UHFFFAOYSA-N,7416-34-4,23897,22342,DTXSID9023332,6.397958255,277.1912096,3356.716673,0,M+H+,,Yes,Suspect,"library match, exact mass","43.0202, 45.0346, 57.0701, 69.0336, 87.0432, 105.0543, 130.0643, 147.0906, 175.0850, 193.0961",87,L06000067
Marbofloxacin,Fc4cc1c2N(/C=C(\C1=O)C(=O)O)N(COc2c4N3CCN(C)CC3)C,362.1390333,C17H19FN4O4,"InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)",BPFYOAJNDMUVBL-UHFFFAOYSA-N,115550-35-1,60651,54663,DTXSID4046600,6.77812074,363.1453049,7562.2154,0,M+H+,,Yes,Suspect,"library match, exact mass","255.1563, 289.1453, 301.1430, 304.1327, 319.1547",89.3,L06000068
Triethylphosphate,O=P(OCC)(OCC)OCC,182.0707956,C6H15O4P,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,78-40-0,6535,6287,DTXSID8026228,7.153688939,183.0776217,9185.72311,0,M+H+,,Yes,Suspect,"library match, exact mass","80.9732, 98.9833",91.5,L06000069
Triprolidine,CC1=CC=C(C=C1)/C(=C/CN2CCCC2)/C3=CC=CC=N3,278.1782987,C19H22N2,"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11-",CBEQULMOCCWAQT-WQRHYEAKSA-N,486-12-4,688585,600006,NA,7.21234521,279.1848004,1959.785974,0,M+H+,,No,Suspect,"library match, exact mass",,91.8,L06000070
Quinprenaline,CC(C)NCC(C1=C2C=CC=NC2=C(C=C1)O)O,246.1368278,C14H18N2O2,"InChI=1S/C14H18N2O2/c1-9(2)16-8-13(18)10-5-6-12(17)14-11(10)4-3-7-15-14/h3-7,9,13,16-18H,8H2,1-2H3",RSDQHEMTUCMUPQ-UHFFFAOYSA-N,13757-97-6,26258,24465,NA,7.265089748,247.1439083,47670.92695,0,M+H+,,Yes,Suspect,"library match, exact mass","56.0500, 96.0798, 108.0435, 120.0432, 162.0898, 205.0962, 217.0962, 232.1202",92.2,L06000071
16?-Hydroxyprednisolone,O=C\1\C=C/[C@]4(/C(=C/1)CC[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)[C@H](O)C[C@@H]23)C)C,376.1885886,C21H28O6,"InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1",SEKYBDYVXDAYPY-ILNISADRSA-N,13951-70-7,11047056,9222224,NA,7.717035677,377.1953833,5553.011029,0,M+H+,,No,Suspect,"library match, exact mass",,94.8,L06000072
Salbutamol,CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O,239.1521435,C13H21NO3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1",NDAUXUAQIAJITI-LBPRGKRZSA-N,34391-04-3,123600,110192,DTXSID80187964,8.394383142,240.1593306,4633.025158,0,M+H+,,Yes,Suspect,"library match, exact mass","108.0802, 166.1197",97.5,L06000073
Ascaridole,CC(C)C12CCC(C=C1)(OO2)C,168.1150298,C10H16O2,"InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3",MGYMHQJELJYRQS-UHFFFAOYSA-N,512-85-6 ,10545,10105,NA,8.415340439,169.12205,10978.55478,0,M+H+,,Yes,Suspect,"library match, exact mass","43.0559, 71.0855, 99.0794, 141.1258",97.6,L06000074
Precocene II,CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C,220.1099444,C13H16O3,"InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3",PTIDGSWTMLSGAH-UHFFFAOYSA-N,644-06-4,12565,12046,DTXSID9060942,8.415881869,221.1170638,17575.60614,0,M+H+,,Yes,Suspect,"library match, exact mass","43.0197, 85.0492, 146.0715, 161.0945, 165.0533",97.6,L06000075
Sulnidazole,CCC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-],258.0786613,C9H14N4O3S,"InChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)",BDRFWSJMVOBAHR-UHFFFAOYSA-N,51022-76-5,3037172,2300988,DTXSID40199023,8.432813945,259.0843797,8296.68036,0,M+H+,,No,Suspect,"library match, exact mass",,97.7,L06000076
Iminostilbene,c3cc2c(\C=C/c1c(cccc1)N2)cc3,193.0891494,C14H11N,"InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H",LCGTWRLJTMHIQZ-UHFFFAOYSA-N,256-96-2,9212,8857,DTXSID90871625,8.433512895,194.0963225,3208.202664,0,M+H+,,Yes,Suspect,"library match, exact mass","107.0475, 135.0428, 178.0643",97.7,L06000077
2-hydroxy-10-undecenoic acid,O=C(O)C(O)CCCCCCC\C=C,200.1412445,C11H20O3,"InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2,10,12H,1,3-9H2,(H,13,14)",NOAFRVYUFCNMLG-UHFFFAOYSA-N,,5312742,4472167,NA,8.45219952,201.1482802,1906.595004,0,M+H+,,No,Suspect,"library match, exact mass",,97.7,L06000078
Carbanilide,C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2,212.094963,C13H12N2O,"InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",GWEHVDNNLFDJLR-UHFFFAOYSA-N,102-07-8,7595,7314,DTXSID2025183,8.892455355,213.1019325,7007.341615,0,M+H+,,Yes,Suspect,"library match, exact mass","80.0486, 93.0565, 107.0594, 108.0671, 109.0510, 135.0532, 136.0621",99.3,L06000079
Butibufen,CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O,220.1463299,C14H20O2,"InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)",UULSXYSSHHRCQK-UHFFFAOYSA-N,55837-18-8,41643,38005,NA,8.895435939,221.1533893,19946.8108,0,M+H+,,Yes,Suspect,"library match, exact mass","123.0796, 161.0945, 177.0475, 193.1578",99.4,L06000080
Damascone,O=C(/C1=C(/CCCC1(C)C)C)/C=C/C,192.1514153,C13H20O,"InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+",BGTBFNDXYDYBEY-FNORWQNLSA-N,23726-91-2,5374527,4524302,NA,8.895849982,193.1585818,4855.95463,0,M+H+,,No,Suspect,"library match, exact mass",79.0536,99.4,L06000081
"13,14-dihydro-16,16-difluoro Prostaglandin D2",CCCCC([C@@H](CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O)(F)F,390.2217806,C20H32F2O5,"InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-16,18,23,25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4-/t14-,15-,16+,18-/m1/s1",DBJPEHDOQUTHDY-LVYHIDAHSA-N,,52224395,29341996,NA,8.916634331,391.2296071,12441.75694,0,M+H+,,Yes,Suspect,"library match, exact mass","149.0224, 177.0874, 207.0979, 283.1514",99.4,L06000082
Metyrapone,CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2,226.1106131,C14H14N2O,"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",FJLBFSROUSIWMA-UHFFFAOYSA-N,54-36-4,4174,4030,DTXSID1023314,8.985314506,227.1177602,3242.443196,0,M+H+,,Yes,Suspect,"library match, exact mass","92.0486, 93.0567, 107.0596, 108.0676, 150.0773, 167.0709, 168.0799, 185.1053",99.7,L06000083
Cycluron,CN(C)C(=O)NC1CCCCCCC1,198.1732133,C11H22N2O,"InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",DQZCVNGCTZLGAQ-UHFFFAOYSA-N,2163-69-1,16554,15694,DTXSID8041824,9.500463222,199.1801064,6142.54869,0,M+H+,,Yes,Suspect,"library match, exact mass","55.0551, 74.0964, 100.0755",101.6,L06000084
2-tert-Butyl-4-methoxphenol,CC(C)(C)C1=C(C=CC(=C1)OC)O,180.1150298,C11H16O2,"InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3",MRBKEAMVRSLQPH-UHFFFAOYSA-N,121-00-6,8456,8145,DTXSID7040788,9.986068573,181.1221171,4829.212712,0,M+H+,,Yes,Suspect,"library match, exact mass","77.0383, 91.0538, 93.0687, 107.0845, 121.0997, 135.1163",103.4,L06000085
Icaridin (Isomerengemisch),O=C(OCC(C)C)N1C(CCO)CCCC1,229.1677936,C12H23NO3,"InChI=1S/C12H23NO3/c1-10(2)9-16-12(15)13-7-4-3-5-11(13)6-8-14/h10-11,14H,3-9H2,1-2H3",GAJBLKYYDVECGZ-UHFFFAOYSA-N,119515-38-7,11241679,9416716,DTXSID40459831,10.620397,230.1749319,10796.2812,0,M+H+,,Yes,Suspect,"library match, exact mass","93.0692, 95.0852",106.8,L06000086
Picaridin (Bayrepel),CCC(C)OC(=O)N1CCCCC1CCO,229.1677936,C12H23NO3,"InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3",QLHULAHOXSSASE-UHFFFAOYSA-N,658051-75-3,125098,111359,DTXSID0034227,10.620397,230.1749319,10796.2812,0,M+H+,,Yes,Suspect,"library match, exact mass","93.0692, 95.0852",106.8,L06000087
4-oxo-2E-Hexenal,O=C\C=C\C(=O)CC,112.0524295,C6H8O2,"InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+",GVKYFODEMNCLGS-ONEGZZNKSA-N,2492-43-5,6365145,4895969,NA,10.86271113,113.0594728,4847.822463,0,M+H+,,No,Suspect,"library match, exact mass",,108.3,L06000088
"3,5-Di-tert-butyl-4-hydroxyacetophenone",O=C(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C,248.17763,C16H24O2,"InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3",WGJPGMJLARWHRK-UHFFFAOYSA-N,14035-33-7,616296,535622,DTXSID30346908,11.34036436,249.1848882,34844.83044,0,M+H+,,Yes,Suspect,"library match, exact mass","43.0194, 59.0497, 91.0533, 95.0843, 105.0689, 119.0847, 133.1003, 147.1161, 161.0950, 175.1110, 191.1427, 207.1372, 231.1740",111.4,L06000089
"2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol bzw 4-Octylphenol di-ethoxylate (OPE2O)",O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO,294.2194948,C18H30O3,"InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3",LBCZOTMMGHGTPH-UHFFFAOYSA-N,2315-61-9,24775,23161,DTXSID3075044,13.04775179,295.2268183,403893.0617,0,M+H+,,Yes,Suspect,"library match, exact mass","43.0559, 55.0544, 67.0542, 81.0691, 91.0533, 93.0690, 95.0847, 107.0848, 109.1003, 121.103, 163.1106, 165.1262, 277.2164",126.8,L06000090
Nystatin,OC(=O)CCCCCCCC=CC=CC=CC=CCC,276.2089301,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)",IJTNSXPMYKJZPR-UHFFFAOYSA-N,1400-61-9,107981,21171851,DTXSID80172193,13.05794029,277.21613,198271.8268,0,M+H+,,Yes,Suspect,"library match, exact mass","67.0547, 81.0695, 91.0534, 93.0690, 105.0688, 107.0843, 119.0843, 121.0997, 135.1164",126.8,L06000091
Dextromethorphan,O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C,271.1936144,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m1/s1",MKXZASYAUGDDCJ-KBAYOESNSA-N,125-71-3 ,6916184,19951816,NA,13.1268026,272.2012383,10902.5214,0,M+H+,,Yes,Suspect,"library match, exact mass","132.0804, 144.0799, 158.0948, 174.1267, 184.1115, 198.1270, 214.1581, 215.1661",127.3,L06000092
Methyldymron,O=C(N(c1ccccc1)C)NC(c2ccccc2)(C)C,268.1575633,C17H20N2O,"InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)",FMINYZXVCTYSNY-UHFFFAOYSA-N,42609-73-4,92326,83352,DTXSID4058100,13.14881938,269.1646149,3193.713436,0,M+H+,,Yes,Suspect,"library match, exact mass","77.0385, 92.0490, 120.0437, 148.0747",127.4,L06000093
"N,N'-Diethyl-N,N'-diphenylurea",O=C(N(c1ccccc1)CC)N(c2ccccc2)CC,268.1575633,C17H20N2O,"InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3",PZIMIYVOZBTARW-UHFFFAOYSA-N,85-98-3,6828,6567,DTXSID8025040,13.14881938,269.1646149,3193.713436,0,M+H+,,Yes,Suspect,"library match, exact mass","77.0385, 92.0490, 120.0437, 148.0747",127.4,L06000094
Bunazosin,CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC,373.2113897,C19H27N5O3,"InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)",RHLJLALHBZGAFM-UHFFFAOYSA-N,80755-51-7,2472,2378,DTXSID7022700,14.27889162,374.2202618,1090.644741,0,M+H+,,No,Suspect,"library match, exact mass",,136.1,L06000095
Cannogenin,O=C/1OCC(=C\1)\[C@@H]2[C@@]4([C@](O)(CC2)[C@@H]5CC[C@@H]3C[C@@H](O)CC[C@]3(C=O)[C@H]5CC4)C,388.2249741,C23H32O5,"InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1",JNTNUSUPTSNMNJ-NNNAONFXSA-N,,12302396,13076852,NA,14.64752454,389.2323314,1970.42894,0,M+H+,,No,Suspect,"library match, exact mass",,144.5,L06000096
"(Z,E)-Tetradeca-9,12-dienylacetat",O=C(OCCCCCCCCC=CCC=CC)C,252.2089301,C16H28O2,"InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3",ZZGJZGSVLNSDPG-UHFFFAOYSA-N,30507-70-1,92280,83314,NA,14.80324652,253.2160502,7470.462882,0,M+H+,,No,Suspect,"library match, exact mass",,> 150,L06000097
Diisononyl phthalate (DINP),O=C(OCCCCCCC(C)C)c1ccccc1C(=O)OCCCCCCC(C)C,418.3083098,C26H42O4,"InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3",HBGGXOJOCNVPFY-UHFFFAOYSA-N,28553-12-0,590836,513622,DTXSID60860420,16.00135227,419.3162648,29066.31906,0,M+H+,,Yes,Suspect,"library match, exact mass","45.0350, 57.0702, 89.0589, 133.0844, 177.1110, 221.1380, 318.1962",> 150,L06000098
Difenoxine,C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4,424.2150781,C28H28N2O2,"InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)",UFIVBRCCIRTJTN-UHFFFAOYSA-N,28782-42-5,34328,31620,DTXSID0022931,16.35860606,425.2138468,4128.53536,0,M+H+,,Yes,Suspect,"library match, exact mass","281.1353, 365.1944",> 150,L06000099
Bicalutamid,O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2,430.0610408,C18H14F4N2O4S,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",LKJPYSCBVHEWIU-UHFFFAOYSA-N,90357-06-5,2375,2284,DTXSID2022678,10.94673716,429.0527021,1852.042148,0,M-H-,,Yes,Suspect,"library match (massbank), ratio of MS/MS","184.0377, 185.0334, 243.0145, 255.0389, 411.0502",108.9,L06000134
N4-Acetyl-Sulfamethazin,O=S(=O)(Nc1nc(cc(n1)C)C)c2ccc(NC(=O)C)cc2,320.0943114,C14H16N4O3S,"InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)",LJKAKWDUZRJNPJ-UHFFFAOYSA-N,100-90-3,66855,60219,DTXSID50142848,5.14540538,319.0863652,4813.393618,0,M-H-,,Yes,Suspect,"library match, exact mass","96.9610, 259.0645",79.8,L06000137
Benzophenon-4 (BP-4),OS(=O)(=O)c1cc(c(O)cc1OC)C(=O)c2ccccc2,308.0354591,C14H12O6S,"InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)",CXVGEDCSTKKODG-UHFFFAOYSA-N,4065-45-6,19988,18829,DTXSID2042436,6.41037009,307.0278944,4509.648342,0,M-H-,,Yes,Suspect,"library match, exact mass","79.9585, 182.0370, 183.0125, 210.0325, 211.0409, 227.0727, 228.0440, 239.0744, 263.0029, 290.9990",87.1,L06000138
Novobiocin,C[C@@]4(C)O[C@@H](Oc3ccc2C(\O)=C(\NC(=O)c1ccc(O)c(C\C=C(/C)C)c1)C(=O)Oc2c3C)[C@H](O)[C@H](OC(N)=O)[C@H]4OC,612.23191,C31H36N2O11,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",YJQPYGGHQPGBLI-KGSXXDOSSA-N,1476-53-5,54675769,10226117,DTXSID3041083,7.708673525,611.2272123,2633.956815,0,M-H-,,Yes,Suspect,"library match, exact mass","93.0464, 158.0725",94.8,L06000139
Nifenazone,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3,308.1273258,C17H16N4O2,"InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)",BRZANEXCSZCZCI-UHFFFAOYSA-N,2139-47-1,4487,4332,DTXSID7045366,9.520237879,307.1186175,4567.126458,0,M-H-,,Yes,Suspect,"library match, exact mass","77.0408, 121.0297, 165.0194",102.6,L06000140
Dibutyl Phthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,14.72075602,277.144533,53898.5724,0,M-H-,,Yes,Suspect,"library match, exact mass","76.0334, 120.0223, 121.0298, 233.1555",> 124.55,L06000141
Benzobarbital,CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3,336.111007,C19H16N2O4,"InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)",QMOWPJIFTHVQMB-UHFFFAOYSA-N,744-80-9,12938,12402,DTXSID1046138,14.72873303,335.102668,525.7740693,0,M-H-,,Yes,Suspect,"library match, exact mass","120.0224, 233.1552",> 124.55,L06000142
2-Aminobenzothiazol,C1=CC=C2C(=C1)N=C(S2)N,150.0251692,C7H6N2S,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,136-95-8,8706,8382,DTXSID1024467,4.813770176,151.0331271,1029.503639,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","65.0385, 68.9814, 80.0503, 92.0487, 109.0099, 118.0520, 124.0216",75.6,L06000005
Acetyl-Sulfamethoxazol,O=S(=O)(Nc1noc(c1)C)c2ccc(NC(=O)C)cc2,295.0626769,C12H13N3O4S,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,21312-10-7,65280,58771,DTXSID8049044,6.934163673,296.0697038,1784.089225,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","65.0394, 93.0330, 108.0436, 134.0590",90.2,L06000022
Carbamazepin-Epoxid,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,36507-30-9,2555,2458,NA,7.185924979,253.0973252,2300.111005,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","167.0714, 180.0801, 182.0954, 210.0911",91.7,L06000023
Propyphenazon,O=C2\C(=C(/N(N2c1ccccc1)C)C)C(C)C,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,9.141544541,231.1484478,6389.399061,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","56.0507, 77.0385, 189.1018, 201.1022",100.3,L06000035
Isoproturon,O=C(Nc1ccc(cc1)C(C)C)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,9.783409577,207.148279,2552.521781,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","46.0670, 72.0445, 91.0537, 134.0967, 165.1029",102.6,L06000041
Tebuconazol,Clc1ccc(cc1)CCC(O)(C(C)(C)C)Cn2ncnc2,307.14514,C16H22ClN3O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,107534-96-3,86102,77680,DTXSID9032113,12.17261756,308.1528591,2037.966783,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","70.0404, 125.0149, 151.0317",119,L06000047
Propiconazol,Clc1ccc(c(Cl)c1)C2(OCC(O2)CCC)Cn3ncnc3,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1,43234,39402,DTXSID8024280,12.92016414,342.0771456,1049.496098,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","69.0703, 158.9756, 172.9556",126,L06000049
Perfluorobutanesulfonate (PFBS) (anion),FC(F)(C(F)(F)S([O-])(=O)=O)C(F)(F)C(F)(F)F,298.9424438,C4HF9O3S,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)/p-1",JGTNAGYHADQMCM-UHFFFAOYSA-M,45187-15-3 / 375-73-5,3741048,2971001,DTXSID60873015,9.14,298.9425,2449,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","79.9587, 98.9580",101.7,L06000129
Perfluorohexane sulfonate (PFHxS) (anion),C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,399.9438818,C6HO3F13S,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",QZHDEAJFRJCDMF-UHFFFAOYSA-N,355-46-4,67734,61053,DTXSID7040150,12.38,398.9353,1921,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","79.9578, 98.9560",121.5,L06000135
Carbendazim,O=C(OC)Nc2nc1ccccc1n2,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,4.762804258,192.0764032,5721.549287,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","105.0445, 132.0555, 160.0501",75.2,L06000004
1-Adamantylamin,C1C2CC3CC1CC(C2)(C3)N,151.1360995,C10H17N,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,768-94-5,2130,2045,DTXSID8022117,5.021868309,152.1430923,2174.057625,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","67.0553, 77.0386, 79.0537, 91.0534, 93.0697, 107.0850, 135.1161",77.1,L06000008
Terbutylazin  SYN 545666,CC(C)(C)Nc1[nH]c(=O)n(c(=O)n1)C,198.1116757,C8H14N4O2,"InChI=1S/C8H14N4O2/c1-8(2,3)11-5-9-6(13)12(4)7(14)10-5/h1-4H3,(H2,9,10,11,13,14)",SKWILWLBILDCEB-UHFFFAOYSA-N,,-,-,NA,5.324356989,199.1182973,2602.724495,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0310, 57.0712, 86.0347, 143.0558",79.2,L06000012
"5,6-Dimethylbenzotriazol",n1c2cc(c(cc2nn1)C)C,147.0796473,C8H9N3,"InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)",MVPKIPGHRNIOPT-UHFFFAOYSA-N,4184-79-6,77849,70242,DTXSID70881186,7.47876381,148.0868273,2552.788051,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","51.0245, 65.0397, 77.0373, 91.0539, 104.0492, 120.0771, 148.0863",93.4,L06000027
Desethylterbutylazin,Clc1nc(nc(n1)NC(C)(C)C)N,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,8.50241172,202.0855572,4511.467573,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0306, 68.0247, 79.0055, 104.0004, 110.0461, 146.0224",97.9,L06000032
Oxazepam,c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,8.804350992,287.0585806,1947.526994,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","104.0491, 231.0685, 241.0529, 269.0480",99,L06000034
Losartan,Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC,422.162187,C22H23ClN6O,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,114798-26-4,3961,3824,DTXSID7023227,9.151869663,423.1704015,2358.331063,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","171.0678, 180.0806, 206.0838, 207.0916, 235.0977, 377.1538",100.3,L06000036
Chlortoluron,Clc1cc(NC(=O)N(C)C)ccc1C,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,9.255093355,213.0788577,3292.418343,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","46.0673, 72.0449, 140.0247",100.7,L06000037
Atrazin,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14Cl1N5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,9.724643523,216.1001189,12747.9305,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0293, 61.9790, 68.0237, 71.0606, 77.0384, 96.0535, 104.0002, 132.0318, 146.0222, 174.0520",102.4,L06000040
Metolachlor,CCc1cccc(c1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,12.86488443,284.1409644,4237.018714,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","134.0961, 176.1427, 252.1138",125.7,L06000048
S-Metolachlor CGA 368208,CCc1cccc(c1NC(=O)CS(=O)(=O)O)C,257.072179,C11H15NO4S,"InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)",QPVPJECIHVSBLZ-UHFFFAOYSA-N,,71312480,28274751,NA,5.65423563,256.0650003,1243.955558,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","79.9590, 80.9666, 94.9815, 120.9605",82.8,L06000120
Bentazon,O=C1N(C(C)C)S(=O)(=O)Nc2ccccc12,240.0568632,C10H12N2O3S,"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",ZOMSMJKLGFBRBS-UHFFFAOYSA-N,25057-89-0,2328,2238,DTXSID0023901,9.4,239.0494,3760,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","105.0348, 117.0474, 132.0337, 133.0411, 175.0877, 195.9952, 197.0019",102.3,L06000131
Sulpirid,O=S(=O)(N)c1cc(c(OC)cc1)C(=O)NCC2N(CC)CCC2,341.1409272,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,15676-16-1,5355,5162,DTXSID1042574,4.562804248,342.147977,5530.867449,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","84.0800, 112.1110, 214.0155",73.8,L06000003
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,8.29799795,515.2445473,2577.013939,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","211.0756, 276.1374, 305.1772, 497.2346",97.2,L06000029
Terbutylazin,Clc1nc(nc(n1)NC(C)(C)C)NCC,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,11.27586397,230.1165355,13638.04758,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0311, 68.0246, 79.0052, 96.0551, 104.0002, 132.0310, 138.0768, 146.0215, 174.0535",111,L06000044
Dimethachlor CGA 369873,Cc1cccc(c1NC(=O)CS(=O)(=O)O)C,243.0565289,C10H13NO4S,"InChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)",ZNKNVJGSYJFDHT-UHFFFAOYSA-N,,-,-,NA,5.11,242.0491,1628,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","76.9716, 79.9578, 94.9801, 120.9582",79.6,L06000117
Metazachlor-sulfonsäure (BH 479-8),Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C,323.093977,C14H17N3O4S,"InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)",IPVCSECPEVHQOV-UHFFFAOYSA-N,172960-62-2,86290102,28290254,DTXSID40891454,5.8,322.0876,1291,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","76.9740, 79.9703, 79.9592, 120.9604, 130.0616, 148.0761, 242.0462",83.6,L06000121
Phenazon,O=C2\C=C(/N(N2c1ccccc1)C)C,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,5.755700638,189.1017062,17636.20238,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","56.0495, 58.0659, 77.0381, 104.0498, 106.0639, 118.0631, 130.0635, 131.0597",82.3,L06000017
Desethylatrazin,Clc1nc(nc(n1)NC(C)C)N,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,6.519982129,188.0697024,5987.505077,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","68.0249, 79.0066, 103.9991, 110.0454, 146.0221",87.7,L06000020
Atrazin-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,4.941883588,198.1346445,18977.40148,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","69.0096, 86.0341, 97.0375, 114.0649, 156.0864",76.5,L06000006
Tramadol,O[C@]2(c1cc(OC)ccc1)CCCC[C@@H]2CN(C)C,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,27203-92-5,33741,31105,DTXSID90858931,5.541509463,264.1958752,25803.94941,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS",58.0662,80.8,L06000016
Valsartan,O=C(O)[C@@H](N(C(=O)CCCC)Cc3ccc(c1ccccc1c2nnnn2)cc3)C(C)C,435.2270398,C24H29N5O3,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,137862-53-4,60846,54833,NA,10.81417721,436.2345509,5771.545526,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","153.0666, 190.0662, 207.0912, 235.0967, 291.1493, 306.1706",108,L06000043
S-Metolachlor NOA 413173,CCc1cccc(c1N(C(C)C(=O)O)C(=O)CS(=O)(=O)O)C,329.0933083,C14H19NO6S,"InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)",WOXWIWNBIJDJHI-UHFFFAOYSA-N,,-,-,NA,6.42,328.0864,1276,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","120.9593, 135.0835, 206.1177, 284.1010",87.2,L06000122
"2,4-Dinitrophenol (DNP)",c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O,184.0120212,C6H4N2O5,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,51-28-5,1493,1448,DTXSID0020523,8.486617067,183.0053079,4197.144304,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","45.9970, 51.0280, 95.0151, 109.0175, 123.0095, 137.0121, 153.0068",100.2,L06000128
Candesartan,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5)C(=O)O,440.1596885,C24H20N6O3,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,139481-59-7,2541,2445,DTXSID0022725,9.257676208,441.1670411,7739.775487,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","165.0685, 180.0778, 192.0805, 207.0905, 235.0983, 352.1069, 380.1372, 423.1563",100.7,L06000038
"DEET (N,N-Diethyl-meta-toluamid)",O=C(c1cc(ccc1)C)N(CC)CC,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,9.804408138,192.1382685,27574.85193,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","65.0394, 72.0449, 91.0541, 119.0487",102.7,L06000042
Irbesartan_446,CCCCC(=O)NC1(CCCC1)C(=O)NCc2ccc(cc2)c3ccccc3c4[nH]nnn4,446.2430242,C25H30N6O2,"InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)",PAKGYCNZUGIDHV-UHFFFAOYSA-N,,68617604,27524630,DTXSID50225862,9.74,445.2338,2641,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","127.0883, 165.0707, 194.0986, 211.1457, 305.1657",103.1,L06000132
Lamotrigin,Clc2c(Cl)c(c1nnc(nc1N)N)ccc2,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,84057-84-1,3878,3741,DTXSID2023195,5.373094105,256.0153175,16313.45383,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0312, 95.0723, 166.0279, 186.9817, 210.9818",79.6,L06000013
Metolachlorsulfonsäure (CGA 380168),O=S(=O)(O)CC(=O)N(c1c(cccc1CC)C)C(COC)C,329.1296938,C15H23NO5S,"InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)",CIGKZVUEZXGYSV-UHFFFAOYSA-N,171118-09-5,6426849,4932269,DTXSID1037567,7.229876395,330.1369892,2637.180609,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","98.9838, 160.1118, 202,1217, 298.1117",91.9,L06000024
Saccharin ,C1=CC=C2C(=C1)C(=NS2(=O)=O)O,182.999014,C7H5NO3S,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",CVHZOJJKTDOEJC-UHFFFAOYSA-N,81-07-2,5143,4959,DTXSID5021251,4.678384364,181.9925396,2218.093292,0,M-H-,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","42.0022, 105.9599",77.1,L06000116
2-Hydroxybenzothiazol,C1=CC=C2C(=C1)NC(=O)S2,151.0091848,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,934-34-9,13625,13036,DTXSID6061315,7.397000085,152.0162642,3482.5771,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","65.0397, 80.0495, 92.0487, 124.0201, 152.0149",92.9,L06000026
Carbamazepin,c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,8.434462464,237.1024187,60304.63288,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","152.0592, 165.0688, 179.0726, 192.0803, 193.0876, 194.0954",97.7,L06000030
Valsartansäure,c1ccc(c(c1)c2ccc(cc2)C(=O)O)c3n[nH]nn3,266.0803756,C14H10N4O2,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,,19388302,14220337,DTXSID20881090,7.268573905,267.0875839,14797.07966,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","151.0540, 177, 0557, 178.0641, 180.0793, 206.0599",92.2,L06000025
Caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,4.991398469,195.0870995,40021.0016,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","42.0337, 69.0439, 83.0576, 110.0708, 123.0411, 138.0648",76.8,L06000007
Sulfamethoxazol,O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,6.7587572,254.0595697,10006.03067,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","65.0378, 80.0478, 92.0492, 108.0440, 156.0118",89.2,L06000021
Carboxy-ibuprofen,O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C,236.104859,C13H16O4,"InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)",DIVLBIVDYADZPL-UHFFFAOYSA-N,15935-54-3,10444113,8619532,NA,8.435238973,237.1024626,9902.793676,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","152.0613, 165.0689, 179.0723, 191.0730, 192.0804, 193.0880, 194.0958, ",97.7,L06000031
Metformin,[N@H]=C(\N=C(/N)N)N(C)C,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,1.261240747,130.1083946,24454.69575,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0311, 46.0662, 55.0299, 60.0573, 68.0256, 71.0605, 85.0499, 113.0826",50,L06000002
4-Acetamidoantipyrine,O=C2\C(=C(/N(N2c1ccccc1)C)C)NC(=O)C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,5.062374517,246.1238096,145458.834,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","56.0495, 77.0378, 83.0595, 94.0640, 104.0479, 159.0901, 204.1120, 228.1118",77.4,L06000009
4-Formylaminoantipyrine,O=C2\C(=C(/N(N2c1ccccc1)C)C)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8,72666,65525,DTXSID10168241,5.073236203,232.107838,68213.09524,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","56.0507, 77.0388, 83.0597, 94.0643, 104.0483, 159.0904, 204.1129, 214.0970",77.4,L06000010
"Melamin (2,4,6-Triamnio-s-Triazin",C1(=N)NC(=N)NC(=N)N1,126.0653942,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,108-78-1,7955,7667,DTXSID6020802,1.219591373,127.0721947,10664.98738,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0308, 68.0251, 85.0503",< 50,L06000001
"10,11-Dihydro-10,11-di.",O=C(N)N3c1ccccc1[C@H](O)[C@@H](O)c2c3cccc2,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,58955-93-4,114725,102714,DTXSID10891461,5.974819422,271.1078893,9556.1723,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","167.0717, 180.0801, 182.0954, 210.0904",83.9,L06000018
Tolyltriazol (Isomerengemisch),n1c2cccc(c2nn1)C,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,29385-43-1,8705,8381,DTXSID1038743,6.427166876,134.0711777,67453.15077,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","51.0238, 77.0384, 79.0536, 106.0640, 134.0707",87.2,L06000019
1H-Benzotriazol,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,5.486946382,120.0552917,68145.99903,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","39.0250, 65.0389, 92.0489, 120.0546",80.4,L06000015
Terbutryn,S(c1nc(nc(n1)NC(C)(C)C)NCC)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,886-50-0,13450,12874,DTXSID3024318,9.362063964,242.1434789,544986.2193,0,M+H+,,Yes,Target-q,"RT, reference standard, ratio of MS/MS","43.0312, 68.0249, 71.0607, 91.0323, 96.0553, 116.0272, 138.0768, 144.0584, 158.0489, 186.0807",101.1,L06000039
Terbutylazin-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,5.375339569,212.1505634,14607.54469,0,M+H+,,Yes,Target,"RT, reference standard, ratio of MS/MS","69.0086, 86.0345, 97.0387, 114.0650, 128.0553, 156.0869",79.6,L06000014
Irbesartan,O=C1N(\C(=N/C12CCCC2)CCCC)Cc5ccc(c3ccccc3c4nnnn4)cc5,428.2324595,C25H28N6O,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",YOSHYTLCDANDAN-UHFFFAOYSA-N,138402-11-6,3749,3618,DTXSID0023169,8.782796674,429.2373085,1746.213298,0,M+H+,,Yes,Target,"RT, reference standard, ratio of MS/MS","180.0804. 195.1492, 206, 0840, 207.0915",98.9,L06000033
Azoxystrobin,CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC,403.1168206,C22H17N3O5,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,131860-33-8,3034285,2298772,DTXSID0032520,11.7747798,404.124253,1107.181892,0,M+H+,,Yes,Target,"RT, reference standard, ratio of MS/MS","329.0784, 344.1038, 372.0923",114.7,L06000045
Diazinon,S=P(OCC)(OCC)Oc1nc(nc(c1)C)C(C)C,304.1010502,C12H21N2O3PS,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,333-41-5,3017,2909,DTXSID9020407,14.17821476,305.1082438,5158.804556,0,M+H+,,Yes,Target,"RT, reference standard, ratio of MS/MS","96.9497, 100.0195, 153.1009, 169.0784",133.8,L06000050
Terbutylazin-desethyl-2-hydroxy,O=C\1/N=C(/N)NC(=N/1)/NC(C)(C)C,183.11201,C7H13N5O,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,66753-06-8,6455361,4957628,DTXSID60216887,4.592290003,184.1192794,1841.335058,0,M+H+,,Yes,Target,"RT, reference standard, ratio of MS/MS","69.0087, 86.0343, 128.0576",74,L06000055
Metoprolol,O(c1ccc(cc1)CCOC)CC(O)CNC(C)C,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,37350-58-6,4171,4027,DTXSID2023309,5.514409242,268.190732,5317.275842,0,M+H+,,No,Target,"RT, reference standard",Itensität gering,80.6,L06000065
Perfluorooctane sulfonate (PFOS),FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,499.9374946,C8HF17O3S,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,45298-90-6 / 1763-23-1,74483,67068,DTXSID3031864,15.99,498.9278,1040,0,M-H-,,Yes,Target,"RT, reference standard, ratio of MS/MS","79.9597, 98.9557",> 124.55,L06000136
Vidarabin,C1=NC3=C([N]1C2OC(CO)C(C2O)O)N=CN=C3N,267.0967539,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)",OIRDTQYFTABQOQ-UHFFFAOYSA-N,5536-17-4,191,186,NA,3.902,268.1040765,33000,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000001
5-deoxyadenosine,[C@H]1(O[C@@H]([C@@H](O)[C@H]1O)C)[N]2C3=C(N=C2)C(=NC=N3)N,251.1018393,C10H13N5O3,"InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",XGYIMTFOTBMPFP-KQYNXXCUSA-N,4754-39-6,439182,388325,NA,3.988,252.1090765,74348,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000002
Sulpiride,C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC,341.1409272,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,15676-16-1,5355,5162,DTXSID1042574,5.83,342.1481765,12367,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000003
6-Methylthioguanine,C2=NC1=C(C(=NC(=N1)N)SC)[NH]2,181.0422162,C6H7N5S,"InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)",YEGKYFQLKYGHAR-UHFFFAOYSA-N,1198-47-6,70976,64137,DTXSID60152594,6.973,182.0494765,211261,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000004
Tiapride,C1=C(C=CC(=C1C(NCC[NH+](CC)CC)=O)OC)[S](C)(=O)=O.[Cl-],364.122356,C15H24N2O4S,"InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H",OTFDPNXIVHBTKW-UHFFFAOYSA-N,51012-32-9,39855,36445,DTXSID4045210,6.985,329.1529765,199211,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000005
Theophylline,C2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,58-55-9,2153,2068,DTXSID5021336,8.283,181.0719765,112512,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000006
Lidocaine,C1=C(C(=C(C=C1)C)NC(CN(CC)CC)=O)C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,8.792,235.1804765,85267,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000007
Hydroxyatrazine,C(NC1=NC(=O)N=C(NC(C)C)N1)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,9.87,198.1349765,221257,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000008
Norharman,C1=CC=CC3=C1C2=CC=NC=C2[NH]3,168.0687483,C11H8N2,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",AIFRHYZBTHREPW-UHFFFAOYSA-N,244-63-3,64961,58486,DTXSID2021070,10.178,169.0759765,64093,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000009
Caffeine,C2=NC1=C(C(N(C)C(N1C)=O)=O)[N]2C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,10.587,195.0876765,291060,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000010
Tramadol,[C@]2(C1=CC=CC(=C1)OC)([C@H](CCCC2)CN(C)C)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,27203-92-5,33741,31105,DTXSID90858931,11.408,264.1957765,285988,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000011
Phenazone,C1=CC=CC=C1N2N(C(=CC2=O)C)C,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,11.696,189.1022765,204430,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000012
Metoprolol,C1=C(C=CC(=C1)CCOC)OCC(CNC(C)C)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,37350-58-6,4171,4027,DTXSID2023309,11.732,268.1906765,103801,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000013
Prometon,COC1=NC(=NC(=N1)NC(C)C)NC(C)C,225.1589602,C10H19N5O,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,1610-18-0,4928,4759,DTXSID6022341,11.839,226.1662765,128571,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000014
Lamotrigine,C2=C(C1=C(N=C(N)N=N1)N)C(=C(C=C2)Cl)Cl,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,84057-84-1,3878,3741,DTXSID2023195,11.851,256.0151765,259355,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000015
Atraton,C(NC1=NC(=NC(=N1)OC)NC(C)C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",PXWUKZGIHQRDHL-UHFFFAOYSA-N,1610-17-9,15359,14620,DTXSID0037493,11.993,212.1505765,267044,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000016
Etisazole,C1=CC=CC2=C1C(=NS2)NCC,178.0564693,C9H10N2S,"InChI=1S/C9H10N2S/c1-2-10-9-7-5-3-4-6-8(7)12-11-9/h3-6H,2H2,1H3,(H,10,11)",CPYSWRYVSINXMC-UHFFFAOYSA-N,7716-60-1,72079,65065,DTXSID00227917,12.326,179.0637765,194403,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000017
Fluconazole,C3=C(C(C[N]1C=NC=N1)(C[N]2C=NC=N2)O)C(=CC(=C3)F)F,306.1040654,C13H12F2N6O,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",RFHAOTPXVQNOHP-UHFFFAOYSA-N,86386-73-4,3365,3248,DTXSID3020627,13.209,307.1113765,114433,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000018
Atrazine-desethyl,CC(NC1=NC(=NC(=N1)Cl)N)C,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,13.376,188.0697765,121155,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000019
Venlafaxine,C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,5656,5454,DTXSID6023737,13.858,278.2114765,172857,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000020
Diquat (Deiquat),C3=C2C1=CC=CC=[N+]1CC[N+]2=CC=C3,184.1000484,C12H12N2,"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2",SYJFEGQWDCRVNX-UHFFFAOYSA-N,2764-72-9,6795,6537,DTXSID6034554,14.163,185.1072765,277471,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000021
Fexofenadine,C1=CC=CC=C1C(C3CCN(CCCC(C2=CC=C(C=C2)C(C(O)=O)(C)C)O)CC3)(C4=CC=CC=C4)O,501.2879087,C32H39NO4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,83799-24-0,3348,3231,DTXSID00861411,16.853,502.2951765,114778,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000022
Propyphenazone,C2=C(N1C(C(=C(N1C)C)C(C)C)=O)C=CC=C2,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,17.077,231.1491765,211538,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000023
Atrazine,C(NC1=NC(=NC(=N1)Cl)NC(C)C)C,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,17.909,216.1010765,199874,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000024
"N,N-Diethyl-3-methylbenzamide (DEET)",C1=C(C(N(CC)CC)=O)C=CC=C1C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,18.123,192.1382765,175218,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000025
Terbutryn,C(NC1=NC(=NC(=N1)SC)NC(C)(C)C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,886-50-0,13450,12874,DTXSID3024318,18.142,242.1433765,101759,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000026
Diethyl phthalate,C1=C(C(=CC=C1)C(OCC)=O)C(OCC)=O,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,18.521,223.0964765,274783,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000027
Telmisartan,C3=C(C1=NC2=C([N]1C)C=CC=C2)C=C(C4=C3[N](C(=N4)CCC)CC6=CC=C(C5=C(C=CC=C5)C(O)=O)C=C6)C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,18.567,515.2441765,184353,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000028
Losartan,C1=CC(=CC=C1C[N]2C(=NC(=C2CO)Cl)CCCC)C4=C(C3=N[NH]N=N3)C=CC=C4,422.162187,C22H23ClN6O,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,114798-26-4,3961,3824,DTXSID7023227,18.952,423.1694765,76609,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000029
Candesartan,C1=CC=C(C2=C1N=C([N]2CC3=CC=C(C=C3)C4=CC=CC=C4C5=N[NH]N=N5)OCC)C(O)=O,440.1596885,C24H20N6O3,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,139481-59-7,2541,2445,DTXSID0022725,19.305,441.1669765,165042,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000030
Mecetronium,C(CCCCCCCCCCCCCCC)[N+](CC)(C)C.C(O[S](=O)(=O)[O-])C,423.33823,C20H44N,"InChI=1S/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1",UUHBNESUDPIHCI-UHFFFAOYSA-M,08.10.3006,68650,61906,DTXSID60883932,21.878,299.3546765,198443,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000031
Stearidonic Acid,C(\C=C/CC)\C=C/C\C=C/C\C=C/CCCCC(=O)O,276.2089301,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-",JIWBIWFOSCKQMA-LTKCOYKYSA-N,20290-75-9,5312508,4471933,NA,22.578,277.2161765,334055,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000032
Phthalic acid Mono-2-ethylhexyl Ester,C1=C(C(=CC=C1)C(O)=O)C(OCC(CCCC)CC)=O,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",DJDSLBVSSOQSLW-UHFFFAOYSA-N,4376-20-9,20393,19208,DTXSID2025680,22.834,279.1590765,364010,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000033
Linoelaidic Acid,C(C(=O)O)CCCCCC\C=C/C/C=C\CCCCC,280.2402303,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",OYHQOLUKZRVURQ-HZJYTTRNSA-N,506-21-8,5280450,4444105,DTXSID2025505,24.823,281.2474765,213979,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000034
1-Monopalmitin,C(CCCCCCCCCCCCC)CC(OCC(CO)O)=O,330.2770097,C19H38O4,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3",QHZLMUACJMDIAE-UHFFFAOYSA-N,542-44-9,14900,14201,NA,25.739,331.2842765,212345,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000035
Aldimorph,C(N1CC(OC(C1)C)C)CCCCCCCCCCC,283.2875148,C18H37NO,"InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3",SBUKOHLFHYSZNG-UHFFFAOYSA-N,1704-28-5,3014032,2282572,DTXSID1058216,26.176,284.2947765,222855,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000036
Dioctyl phthalate,C1=CC=CC(=C1C(OCC(CCCC)CC)=O)C(OCC(CCCC)CC)=O,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-81-7,8343,21106505,DTXSID5020607,26.457,391.2842765,344635,0,M+H+,,yes,Suspect,MS/MS library match,,,L17000037
perfluorobutanoic acid,O=C(C(C(C(F)(F)F)(F)F)(F)F)O,213.9864768,C4HF7O2,"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)",YPJUNDFVDDCYIH-UHFFFAOYSA-N,375-22-4,9777,9394,DTXSID4059916,22.3,212.9795,5471,0,M-H-,,yes,Target,"standard, RT, MS",,,L17000038
perfluoroheptanoic acid,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,363.9768961,C7HF13O2,"InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)",ZWBAMYVPMDSJGQ-UHFFFAOYSA-N,,67818,61135,DTXSID1037303,26.9,362.9706,4682,0,M-H-,,yes,Target,"standard, RT, MS",,,L17000039
perfluorohexanoic acid,O=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,313.9800897,C6HF11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,25.883,312.9736,12498,0,M-H-,,Yes,Target,"standard, RT, MS",,,L17000040
perfluorononanoic acid,O=C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,463.970509,C9HF17O2,"InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)",UZUFPBIDKMEQEQ-UHFFFAOYSA-N,375-95-1,67821,61138,DTXSID8031863,28.559,462.9648,1824,0,M-H-,,Yes,Target,"standard, RT, MS",,,L17000041
perfluorooctanoic acid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,413.9737026,C8HF15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,335-67-1,9554,9180,DTXSID8031865,27.84,412.9679,13848,0,M-H-,,Yes,Target,"standard, RT, MS",,,L17000042
perfluorooctane sulphonate,O=[S](C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O,499.9374946,C8HF17O3S,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,1763-23-1,74483,67068,DTXSID3031864,28.137,498.932,16755,0,M-H-,,Yes,Target,"standard, RT, MS",,,L17000043
perfluoropentanoic acid,O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,263.9832833,C5HF9O2,"InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)",CXZGQIAOTKWCDB-UHFFFAOYSA-N,2706-90-3,75921,68426,DTXSID6062599,25.985,262.9768,5552,0,M-H-,,Yes,Target,"standard, RT, MS",,,L17000044
Metformine,CN(C)C(=N)NC(N)=N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,,4091,3949,DTXSID2023270,0.78,130.1084,9432,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","113.08215, 88.08685",,L07000001
Cotinine,CN1[C@@H](CCC1=O)C1=CC=CN=C1,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,,854019,746405,DTXSID1047576,1.21,177.1018,30266,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","80.0494, 98.0598, 146.0603, 120.0810",,L07000002
Hydroxycotinine,CN1[C@@H](CC(O)C1=O)C1=CC=CN=C1,192.0898776,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1",XOKCJXZZNAUIQN-IENPIDJESA-N,,10219774,8395266,DTXSID60436881,1.08,193.0969,9614,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",134.0603,,L07000003
Sulpiride,CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O,341.1409272,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",BGRJTUBHPOOWDU-UHFFFAOYSA-N,,5355,5162,DTXSID1042574,1.42,342.148,10995,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","112.1121, 214.0152",,L07000004
Tiapride,CCN(CC)CCNC(=O)C1=CC(=CC=C1OC)S(C)(=O)=O,328.1456782,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,,5467,5268,DTXSID0023664,1.83,329.1521,13494,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","256.0632, 213.0197",,L07000005
Amisulpride,CCN1CCCC1CN=C(O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,369.1722273,C17H27N3O4S,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,,2159,2074,DTXSID5042613,2.9,370.1786,2770,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","242.0499, 196.0031",,L07000006
Lamotrigine,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,,3878,3741,DTXSID2023195,3.7,256.0149,27436,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","210.9834, 166.0296",,L07000007
"Carbamazepine, 10, 11-dihydroxy",O=C(N)N3c1ccccc1[C@H](O)[C@@H](O)c2c3cccc2,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,,114725,102714,DTXSID10891461,4.2,293.0902,9637,,M+Na+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","236.0749, 210.0913",,L07000008
Sulfamethoxazol,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,,5329,5138,DTXSID8026064,4.59,254.0592,5281,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","156.0114, 108.0444",,L07000009
Celiprolol,CCN(CC)C(O)=NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,379.2471065,C20H33N3O4,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)",JOATXPAWOHTVSZ-UHFFFAOYSA-N,,2663,2563,DTXSID3020259,4.85,380.2541,2973,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","307.1614, 251.1419",,L07000010
"Carbamazepine, 10-hydroxy",OC1CC2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12,254.1055277,C15H14N2O2,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",BMPDWHIDQYTSHX-UHFFFAOYSA-N,,114709,102704,DTXSID50865484,4.87,277.0948,2567,,M+Na+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",194.0961,,L07000011
Carbamazepine,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,,2554,2457,DTXSID4022731,7.4,237.1021,49474,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","194.0959, 179.0734, 192.0803",,L07000012
Fexofenadine,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,501.2879087,C32H39NO4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,,3348,3231,DTXSID00861411,8.39,502.2941,8446,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","466.2725, 484.2833",,L07000013
Metolachlor,CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,,4169,4025,DTXSID4022448,11.5,284.1411,1441,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","176.1439, 252.1125",,L07000014
Nicotine,CN1CCCC1C1=CC=CN=C1,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",SNICXCGAKADSCV-UHFFFAOYSA-N,,942,917,DTXSID3048154,1.03,163.1217,1396,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","130.0647, 106.0657",,L07000015
Phenylephrine,CNC[C@H](O)C1=CC=CC(O)=C1,167.0946287,C9H13NO2,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",SONNWYBIRXJNDC-VIFPVBQESA-N,,6041,5818,DTXSID9023465,1.05,185.128,1874,,M+NH4+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",150.0927,,L07000016
Theophyline,CN1C2=C(NC=N2)C(=O)N(C)C1=O,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,,2153,2068,DTXSID5021336,1.46,181.0722,4254,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",124.0522,,L07000017
Lidocaine,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,,3676,3548,DTXSID1045166,3.19,235.1792,4834,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",86.0964,,L07000018
Antipyrine,CN1N(C(=O)C=C1C)C1=CC=CC=C1,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,,2206,2121,DTXSID6021117,3.6,189.1016,13351,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",147.0917,,L07000019
Flecainide,FC(F)(F)COC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCCN1,414.1378118,C17H20F6N2O3,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",DJBNUMBKLMJRSA-UHFFFAOYSA-N,,3356,3239,DTXSID8023054,6.92,415.1459,2635,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","398.1186, 301.0294",,L07000020
PFHxA,FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)F,313.9800897,C6HF11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,6.93,312.9726,196,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000726
PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,363.9768961,C7HF13O2,"InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)",ZWBAMYVPMDSJGQ-UHFFFAOYSA-N,375-85-9,67818,61135,DTXSID1037303,8.4,362.9754,96,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000727
6:2FTS,FC(F)(CCS(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,427.9751819,C8H5F13SO3,"InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)",VIONGDJUYAYOPU-UHFFFAOYSA-N,,119688,106865,DTXSID6067331,9.13,426.9661,3989,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000728
PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,299.9502689,C4HF9O3S,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,375-73-5,67815,61132,DTXSID5030030,6.1,298.9423,2304,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000729
PFHxS,FC(F)(C(F)(F)S([O-])(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,398.9360567,C6HF13O3S,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1",QZHDEAJFRJCDMF-UHFFFAOYSA-M,355-46-4,16760155,10654380,DTXSID80873012,8.17,398.9351,2277,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000730
PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8H1F17O3S1,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,,74483,67068,DTXSID3031864,9.43,498.9302,1796,,,,,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000731
Caffeine,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,2.08,195.0883,28228,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","138.0650, 123.0427",,L07000802
Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,4.89,192.0773,7535,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",160.0501,,L07000803
Oxazepam,OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,7.97,287.0581,7063,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","241.0526, 269.0476",,L07000805
Terbuthylazine,CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,8.46,230.1166,6600,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments","174.0543, 96.0545",,L07000806
Tebuconazole,CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1,307.14514,C16H22ClN3O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,,86102,77680,DTXSID9032113,9.62,308.1524,4268,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",125.0163,,L07000807
Propiconazole,CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1,43234,39402,DTXSID8024280,9.76,342.0773,1119,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",158.9758,,L07000808
Quinoxyfen,C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F,306.9966975,C15H8Cl2FNO,InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H,WRPIRSINYZBGPK-UHFFFAOYSA-N,,3391107,2635909,DTXSID2034881,10.8,308.0043,1835,,M+H+,,Yes,Suspect,"Library Match, RT + 5ppm Mass accuracy on parent + 5ppm Mass accuracy on fragments",,,L07000809
Picric acid,C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-],228.9970994,C6H3N3O7,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",OXNIZHLAWKMVMX-UHFFFAOYSA-N,88-89-1,6954,6688,DTXSID4025909,3.2,227.9897,164385,6244,M-H-,,No,IDNT,accurate MS,,,L12000003
Bicalutamid,CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,430.0610408,C18H14F4N2O4S,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",LKJPYSCBVHEWIU-UHFFFAOYSA-N,90357-06-5,2375,2284,DTXSID2022678,15.94,429.05542,29873,0,M-H-,,Yes,IDNT,accurate mass+ diagnostic MSMS fragment,"255.0420, 185.0357, 173.0077, 63.9611",112.8,L12000006
Tolyltriazole,CC1=CC2=NNN=C2C=C1,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,29385-43-1,8705,8381,DTXSID1038743,10.68,134.07151,30428,0,M+H+,,Yes,IDNT,accurate mass+ diagnostic MSMS fragment,"106.0660, 91.0413, 77.0389, 79.0541,",,L12000008
17-Methyltestosterone,CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C,302.2245802,C20H30O2,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3",GCKMFJBGXUYNAG-UHFFFAOYSA-N,58-18-4,4160,4017,NA,12.05,301.21767,17840,0,M-H-,,No,IDNT,accurate MS,,100.3,L12000009
Docusate,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2],882.41459,C20H38O7S,"InChI=1S/2C20H38O7S.Ca/c2*1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h2*16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+2/p-2",DWKPZOZZBLWFJX-UHFFFAOYSA-L,10041-19-7,31407,29137,DTXSID2044212,12.97,421.22736,2475605,0,M-H-,,Yes,IDNT,"isotopic pattern typical of the presence of one sulphur, fragment relative to SO3 group",80.9669,102,L12000011
"9,10-Dihydroxystearic acid",CCCCCCCCC(C(CCCCCCCC(=O)O)O)O,316.2613596,C18H36O4,"InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)",VACHUYIREGFMSP-UHFFFAOYSA-N,120-87-6,89377,80658,NA,10.09,315.25504,560049,0,M-H-,,yes,IDNT,accurate mass+ diagnostic MSMS fragment,"297.2419, 171.1028, 141.1268, 127.112",89.9,L12000013
Myristic acid,CCCCCCCCCCCCCC(=O)O,228.2089301,C14H28O2,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",TUNFSRHWOTWDNC-UHFFFAOYSA-N,544-63-8,11005,10539,DTXSID6021666,11.42,227.2019,235766,0,M-H-,,No,IDNT,accurate MS,,96.9,L12000017
Stearic acid,CCCCCCCCCCCCCCCCCC(=O)O,284.2715304,C18H36O2,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,57-11-4,5281,5091,DTXSID8021642,14.22,283.26502,1904411,2763735,M-H-,,yes,IDNT,accurate mass+ diagnostic MSMS fragment,"265.2502, 191.0141, 134.0230",104.4,L12000018
Arachidic acid,CCCCCCCCCCCCCCCCCCCC(=O)O,312.3028305,C20H40O2,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",VKOBVWXKNCXXDE-UHFFFAOYSA-N,506-30-9,10467,10035,DTXSID1060134,15.82,311.29585,181369,0,M-H-,,No,IDNT,accurate MS,,112.2,L12000020
Aldimorph,CCCCCCCCCCCCN1CC(OC(C1)C)C,283.2875148,C18H37NO,"InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3",SBUKOHLFHYSZNG-UHFFFAOYSA-N,91315-15-0,3014032,2282572,DTXSID1058216,26.71,284.29549,57366,0,M+H+,,No,IDNT,accurate MS,,,L12000021
Dibutyl Phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,21.46,279.161,448050,492763,M+H+,,No,IDNT,accurate MS,,,L12000023
Dibutyl Phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,3026,13837319,DTXSID2021781,21.6,279.161,448692,478197,M+H+,,No,IDNT,accurate MS,,,L12000024
"N,N-diethyl-m-toluamide",CCN(CC)C(=O)C1=CC(=CC=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,14.89,192.1384,20240,0,M+H+,,Yes,IDNT,accurate mass+ diagnostic MSMS fragment,"119.0487, 100.0747, 91.0534",103.2,L12000025
Diethyl Phthalate (DEP),CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,16.44,223.0973,226747,971812,M+H+,,No,IDNT,accurate MS,,109.3,L12000026
Diethofencarb,CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC,267.1470582,C14H21NO4,"InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)",LNJNFVJKDJYTEU-UHFFFAOYSA-N,87130-20-9,91742,82840,DTXSID5037527,16.08,268.15494,27711,0,M+H+,,No,IDNT,accurate MS,,107.5,L12000027
Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,13.91,231.0091,8559,0,M-H-,,No,IDNT,"accurate MS,characteristic pattern shows presence of 2 chlorine atoms",,103.7,L12000028
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,13.17,237.104,7389,0,M+H+,,Yes,Suspect,accurate MS+diagnostic MSMS fragment,"194.0968, 179.0745, 165.0682, 152.0618,",99.9,L12000004
DEHP,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-81-7,8343,21106505,DTXSID5020607,28.32,391.2855,1189718,1406349,M+H+,,Yes,Suspect,accurate MS+diagnostic MSMS fragment,"149.0227, 121.0281, 57.0705",,L12000010
4-Octylphenol,CCCCCCCCC1=CC=C(C=C1)O ,390.2770097,C14H22O,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",NTDQQZYCCIDJRK-UHFFFAOYSA-N,1806-26-4,8343,21106505,DTXSID9022312,20.72,205.16003,205339,38197,M-H-,,No,Suspect,accurate MS,,,L12000014
Nonylphenol monocarboxylates (NP1ECs),CCCCCCCCCc1ccc(cc1)OCC(=O)O,278.1881947,C17H26O3,"InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)",NISAHDHKGPWBEM-UHFFFAOYSA-N,3115-49-9,18380,17357,DTXSID4062850,8.59,277.1798,47640,12426,M-H-,,No,Suspect,accurate MS,,,L12000015
Perfuorohexanesulfonic acid,FC(F)(C(F)(F)S([O-])(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,398.9360567,C6HF13O3S,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1",QZHDEAJFRJCDMF-UHFFFAOYSA-M,355-46-4,16760155,10654380,DTXSID80873012,10.29,398.9346,22583,0,M-H-,,Yes,Target-q,"reference standard,  diagnostic MSMS fragments","135.2445, 119.0084, 79.9565",90.8,L12000031
Perfluorooctanoic Acid,FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F),395.9831244,C8HF15O2,"InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)",AEBAYKKLSQLBDU-UHFFFAOYSA-N,335-67-1,14922999,14172003,DTXSID70565479,10.34,412.9652,3641,0,M-H-,,No,Target-q,reference standard,,91,L12000030
Perfluorooctansulfonic acid,FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,499.9374946,C8HF17O3S,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,217-179-8,74483,67068,DTXSID3031864,12.02,498.9317,22296,0,M-H-,,Yes,Target-q,"reference standard,  diagnostic MSMS fragments","379.9392, 297.1705, 225.0769",100.2,L12000032
Perfluorobutanesulfonic Acid,OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,299.9502689,C4HF9O3S,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",JGTNAGYHADQMCM-UHFFFAOYSA-N,375-73-5,67815,61132,DTXSID5030030,6.69,298.9432,17734,0,M-H-,,Yes,Target-q,"reference standard,  diagnostic MSMS fragments","209.1275, 199.0802, 156.0482",,L12000099
dodecyl sulphate,[O-]S(=O)(=O)OCCCCCCCCCCCC,265.1473553,C12H26O4S,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1",MOTZDAYCYVMXPC-UHFFFAOYSA-M,151-21-3 ,4329331,3533835,NA,11.52,265.1477,5389191,784498,M-H-,,Yes,IDNT,"isotopic pattern typical of the presence of one sulphur, fragment relative to SO4 group","96.9606, 79.9581",98,L12000001
"Octamethyltetrasiloxane-1,7-diol",C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O,314.0857301,C8H26O5Si4,"InChI=1S/C8H26O5Si4/c1-14(2,9)11-16(5,6)13-17(7,8)12-15(3,4)10/h9-10H,1-8H3",VERNMKKMBJGSQB-UHFFFAOYSA-N,3081-07-0,76504,68974,DTXSID6062834,17.86,313.0783,18226,8677,M-H-,,No,IDNT,characteristic pattern seems  to show presence of almost 3 Si atoms,,,L12000002
N-Acetyl-4-aminoantipyrin,CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,8.68,246.1242,40450,0,M+H+,,Yes,IDNT,accurate MS+diagnostic MSMS fragment,"246.0277, 204.1136, 104.0493, 83.0605",79.7,L12000005
,CC1=C(C(=CC=C1)C)NCCNCC(COC2=CC=CC3=C2C=NN3)O,354.2055761,C17H30N4SO2,"InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24)",QKSHPHAGYABOBC-UHFFFAOYSA-N,n/a,3047789,2310107,NA,12.45,353.2009,781446,0,M-H-,,yes,IDNT,"characteristic pattern shows presence of one sulphur atom,  fragment relative to SO4 group","122.9771, 96.9615, 79.9586",,L12000007
hydroxy-octadecenoic acid,CCCCCCC1CCC(C1CCCCCCC(=O)O)O,298.2507949,C18H34O3,"InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)",NMAOJFAMEOVURT-UHFFFAOYSA-N,n/a,68764,62008,NA,11.46,297.24394,744098,0,M-H-,,Yes,IDNT,accurate mass+ diagnostic MSMS fragment,"279,2330, 183,0195, 171,1057",97.3,L12000012
"N,N-bis(2-hydroxyethyl)dodecanamide",CCCCCCCCCCCC(=O)N(CCO)CCO,287.2460439,C16H33NO3,"InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3",AOMUHOFOVNGZAN-UHFFFAOYSA-N,120-40-1,8430,8123,DTXSID5025491,17.87,288.2546,80180,535711,M+H+,,No,IDNT,accurate mass,,118.8,L12000016
nonadecanoic acid,CCCCCCCCCCCCCCCCCCC(=O)O,298.2871805,C19H38O2,"InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)",ISYWECDDZWTKFF-UHFFFAOYSA-N,646-30-0,12591,12071,DTXSID3060954,15.01,297.28023,138574,0,M-H-,,No,IDNT,accurate MS,,108.3,L12000019
N-[3-(dimethylamino)propyl]methacrylamide,CN(C)CCCNC(=O)C(C)=C,170.1419132,C9H18N2O,"InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)",GDFCSMCGLZFNFY-UHFFFAOYSA-N,5205-93-6,78882,71217,DTXSID7040154,11.79,171.1514,264055,0,M+H+,,Yes,IDNT,accurate mass+ diagnostic MSMS fragment,"72.0448, 55.0550, 89.0710 ",92.2,L12000029
dihydroxymyristic acid,n/a,260.198759,C14H28O4,-,,n/a,-,-,NA,8.11,259.1913,237602,0,M-H-,,yes,IsomerMix,accurate MS+diagnostic MSMS fragment,"141.1263, 79.9566, 71.0402, 58.006",,L12000043
dihydroxy-linoleic acid,n/a,312.23006,C18H32O4,-,,n/a,-,-,NA,9.41,311.22349,3870768,0,M-H-,,yes,IsomerMix,accurate mass+ diagnostic MSMS fragment,"171.1018, 139.1112, 99.0812, 97.0294",,L12000056
dihydroxy-octadecenoic acid,,646.82797,C18H364O4,-,,n/a,-,-,NA,13.42,313.2387,619118,0,M-H-,,yes,IsomerMix,MSMS fragment characteristic of alfa-hydroxyacid moyety.,"255.2325, 158.8899, 75.0089",102.8,L12000072
Dicyclohexylurea,C1CCC(CC1)NC(=O)NC2CCCCC2,224.1888634,C13H24N2O,"InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)",ADFXKUOMJKEIND-UHFFFAOYSA-N,n/a,4277,4126,DTXSID3062366,16.04,225.1963,64166,0,M+H+,,Yes,IDNT,"accurate mass+ diagnostic MSMS fragment. ES: taken one of two isomers (1,3 instead of 1,1)","83.0868, 61.0406, 55.0552",107.3,L12000082
"3,6,9-trioxaundecane-1,11-diol",OCCOCCOCCOCCO,194.1154237,C8H18O5,"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",UWHCKJMYHZGTIT-UHFFFAOYSA-N,C8H18O5,8200,7908,DTXSID9026922,6.91,195.1231,44242,0,M+H+,,No,IDNT,accurate mass,,72.8,L12000098
Iomeprol,Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO,776.8541087,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)",NJKDOADNQSYQEV-UHFFFAOYSA-N,78649-41-9,3731,3600,DTXSID1049061,4.5270108,777.86389,178541.6512,0,M+H+,,Yes,Target-q,reference standard,,,L15000024
ethidimuron,CCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC,264.0350822,C7H12N4O3S2,"InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)",KCOCSOWTADCKOL-UHFFFAOYSA-N,30043-49-3,91596,82706,DTXSID8035005,6.0893137,265.04205,175871.8866,0,M+H+,,Yes,Target-q,reference standard,,,L15000031
Iopromide,CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,790.8697587,C18H24I3N3O8,"InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)",DGAIEPBNLOQYER-UHFFFAOYSA-N,73334-07-3,3736,3605,DTXSID0023163,4.8830427,791.87665,493538.1261,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000025
Bifenazate,CC(C)OC(=O)NNc1cc(ccc1OC)c2ccccc2,300.1473925,C17H20N2O3,"InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)",VHLKTXFWDRXILV-UHFFFAOYSA-N,149877-41-8,176879,154052,DTXSID5032525,8.2647008,301.15405,625377.2845,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000049
Parconazole,C#CCOC[C@@H]1CO[C@@](O1)(Cn2ccnc2)c3ccc(cc3Cl)Cl,366.0537977,C17H16Cl2N2O3,"InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1",SWKACZZMDOWWGU-RHSMWYFYSA-N,61400-59-7,3047814,2310128,NA,7.729445,367.0596,631373.5448,0,M+H+,,Yes,Target-q,reference standard,,,L15000038
Levamisole,c1ccc(cc1)[C@H]2CN3CCSC3=N2,204.0721194,C11H12N2S,"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1",HLFSDGLLUJUHTE-SNVBAGLBSA-N,16595-80-5,26879,25037,DTXSID4023206,5.201799,205.07916,941339.8123,1410250.254,M+H+,,Yes,Target-q,reference standard,,,L15000026
"atrazine, desisopropyl",CCNC1=NC(=NC(=N1)N)Cl,173.0468229,C5H8ClN5,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,1007-28-9,13878,13278,DTXSID0037495,6.6604643,174.05479,1060385.229,0,M+H+,,Yes,Target-q,reference standard,,,L15000033
Oxfendazole,COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c3ccccc3 ,315.0677623,C15H13N3O3S,"InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",BEZZFPOZAYTVHN-UHFFFAOYSA-N,53716-50-0,40854,37316,DTXSID9044112,7.2631778,316.07413,928800.1349,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000035
Marbofloxacine,CN1CCN(CC1)c2c(cc3c4c2OCN(n4cc(c3=O)C(=O)O)C)F,362.1390333,C17H19FN4O4,"InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)",BPFYOAJNDMUVBL-UHFFFAOYSA-N,115550-35-1,60651,54663,DTXSID4046600,5.6208137,363.14542,1530701.349,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000027
Acide oxolinique,CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O,261.0637225,C13H11NO5,"InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",KYGZCKSPAKDVKC-UHFFFAOYSA-N,14698-29-4,4628,4467,DTXSID1021089,7.0337535,262.06995,2110224.066,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000034
Pyracarbolid,CC1=C(CCCO1)C(=O)Nc2ccccc2,217.1102787,C13H15NO2,"InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)",YPCALTGLHFLNGA-UHFFFAOYSA-N,24691-76-7,32597,30211,DTXSID50179432,7.3052053,218.11732,2912082.153,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000047
Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,8.2951037,233.0238,3431912.517,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000041
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,8.1468908,207.14888,4055795.162,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000040
Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,,4171,4027,DTXSID2023309,6.2731358,268.19049,6080496.137,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match, isotopic pattern","191.10651,116.10672,133.06460",,L15000055
Simazine,CCNc1nc(Cl)nc(NCC)n1,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,122-34-9,5216,5027,DTXSID4021268,7.6851986,202.08508,6357975.272,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match, isotopic pattern",202.08546,,L15000036
Chlorotoluron,CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,7.8804055,213.07875,9054522.982,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000048
Desethyl-terbuthylazine OR sebuthylazine-desethyl,Clc1nc(nc(n1)NC(C)(C)C)N,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,,108201,97278,DTXSID80184211,7.6851986,202.08508,9037824.679,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern","146.02256,110.04582",,L15000057
Propoxur,CC(C)Oc1ccccc1OC(=O)NC,209.1051933,C11H15NO3,"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)",ISRUGXGCCGIOQO-UHFFFAOYSA-N,114-26-1,4944,4775,DTXSID7021948,6.7494316,210.11249,9859003.337,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000045
Leucomalachite_green,CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C,330.2095988,C23H26N2,"InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3",WZKXBGJNNCGHIC-UHFFFAOYSA-N,129-73-7,67215,60551,DTXSID7031531,8.0744624,331.2164,10348020.35,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match, isotopic pattern","316.19355,315.18503,315.18616",,L15000058
Phthalic_acid_bis-methyl_ester,COC(=O)C1=CC=CC=C1C(=O)OC,194.0579088,C10H10O4,"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",NIQCNGHVCWTJSM-UHFFFAOYSA-N,131-11-3,8554,13837329,DTXSID3022455,9.4987833,195.06505,10490978.63,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000062
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,5.9076211,254.05913,10967839.75,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match, isotopic pattern","108.04465,156.01137,92.04991",,L15000030
Carbofuran,CC1(Cc2cccc(c2O1)OC(=O)NC)C,221.1051933,C12H15NO3,"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",DUEPRVBVGDRKAG-UHFFFAOYSA-N,1563-66-2,2566,2468,DTXSID9020249,6.9597981,222.11226,10823623.96,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern","165.09091,123.04390,137.05966,147.08043",,L15000046
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,8.0744624,216.10077,12334729.28,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match","174.05392,216.10089,132.03229",,L15000039
"atrazine, 2-hydroxy",O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,5.8777451,198.13483,15111791.76,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern",69.07062,,L15000029
Simazine-2-hydroxy,CCNc1[nH]c(nc(=O)n1)NCC,183.11201,C7H13N5O,"InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)",YQIXRXMOJFQVBV-UHFFFAOYSA-N,255613,17448,16505,DTXSID6062547,4.4952499,184.11913,16285319.6,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000052
estrone,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O,270.1619799,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",DNXHEGUUPJUMQT-CBZIJGRNSA-N,53-16-7,5870,5660,DTXSID4022367,8.8853552,271.16846,17606823.14,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000042
Propazine OR terbuthylazine OR trietazine,CC(C)Nc1nc(nc(n1)Cl)NC(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,139-40-2,4937,4768,DTXSID3021196,8.6033144,230.11597,23006698.79,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern",146.02267,,L15000050
Sebuthylazine,CCC(C)Nc1nc(nc(n1)Cl)NCC,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",BZRUVKZGXNSXMB-UHFFFAOYSA-N,7286-69-3,23712,22172,DTXSID7058171,8.6033144,230.11597,23006698.79,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern","174.05394,132.03217,146.02270",,L15000060
atenolol,CC(C)NCC(COc1ccc(cc1)CC(=O)N)O,266.1630426,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,29122-68-7,2249,2162,DTXSID2022628,9.4182112,267.1713,57064824.33,0,M+H+,,Yes,Target-q,reference standard,,,L15000043
carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,7.729445,237.10175,84906208.44,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, library match, isotopic pattern",194.09601,,L15000037
caffeine,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,5.6817655,195.08749,107583984.8,0,M+H+,,Yes,Target-q,"reference standard, isotopic pattern",,,L15000028
Phthalic_acid_bis-ethyl_ester,CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,8.1616237,223.09598,109025991.9,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern","149.02334,177.05469,121.02832",,L15000059
Phthalic_acid_bis-iso-butyl_ester,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-69-5,3026,13837319,DTXSID2021781,9.4852526,279.15833,856190157.7,0,M+H+,,Yes,Target-q,"reference standard, diagnostic MS/MS fragments, isotopic pattern","149.02329,121.02828,167.03386",,L15000061
Piperazine,C1CNCCN1,86.08439832,C4H10N2,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",GLUUGHFHXGJENI-UHFFFAOYSA-N,110-85-0,4837,13835459,DTXSID1021164,1.0329098,87.09207,508711264.4,0,M+H+,,Yes,Target,"reference standard, isotopic pattern, diagnostic MS/MS fragments",70.06585,,L15000001
paracetamol,CC(=O)Nc1ccc(cc1)O,151.0633285,C8H9NO2,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",RZVAJINKPMORJF-UHFFFAOYSA-N,103-90-2,1983,1906,DTXSID2020006,5.2844021,152.07047,64421803.22,0,M+H+,,Yes,Target,"reference standard, isotopic pattern, library match",,,L15000004
Trimethoprim,c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC,290.1378904,C14H18N4O3,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",IEDVJHCEMCRBQM-UHFFFAOYSA-N,738-70-5,5578,5376,DTXSID3023712,5.485994,291.14465,1458498.227,0,M+H+,,Yes,Target,"reference standard, isotopic pattern, library match","261.09793,123.06659,230.11597,275.11359",,L15000005
fluconazole,OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3,306.1040654,C13H12F2N6O,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",RFHAOTPXVQNOHP-UHFFFAOYSA-N,86386-73-4,3365,3248,DTXSID3020627,6.2749838,307.11136,1581009.707,0,M+H+,,Yes,Target,"reference standard,diagnostic MS/MS fragments ","169.04590,220.06801,127.03549,238.07849,139.03539",,L15000010
Flumequine,CC1CCc2cc(cc3c2n1cc(c3=O)C(=O)O)F,261.0801215,C14H12FNO3,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)",DPSPPJIUMHPXMA-UHFFFAOYSA-N,42835-25-6,3374,3257,DTXSID5045623,7.8286474,262.08688,4183283.445,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments, library match","244.07690,220.04062",,L15000016
Fenbendazole,COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3ccccc3,299.0728477,C15H13N3O2S,"InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",HDDSHPAODJUKPD-UHFFFAOYSA-N,43210-67-9,3334,3217,DTXSID0040672,8.8912408,300.07922,1736453.674,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments","159.04268,268.05365",,L15000020
nonylphenol monoethoxyle,O(c1ccccc1CCCCCCCCC)CCO,264.2089301,C17H28O2,"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3",IEORSVTYLWZQJQ-UHFFFAOYSA-N,67-64-1,171092,149575,DTXSID10860056,9.4514606,265.21561,28956372.73,0,M+H+,,Yes,Target,"reference standard, isotopic pattern",,,L15000022
Metformine,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,461-58-5,4091,3949,DTXSID2023270,1.1515402,130.1088,84589858.63,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments, isotopic pattern",113.08206,,L15000063
Sulfameter,COc1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N,280.0630112,C11H12N4O3S,"InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",GPTONYMQFTZPKC-UHFFFAOYSA-N,651-06-9,5326,5135,DTXSID5023613,5.416161,281.07047,1553474.592,0,M+H+,,Yes,Target,"reference standard, isotopic pattern",,,L15000064
Chloridazon,C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,221.0355896,C10H8ClN3O,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,1698-60-8,15546,14790,DTXSID3034872,9.9556378,222.04266,2453115.882,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments, isotopic pattern",128.98488,,L15000068
Atrazine-desethyl,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,10.387571,188.06975,8214165.22,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments, isotopic pattern",146.02277,,L15000070
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,14.770923,192.13808,60584096.75,0,M+H+,,Yes,Target,"reference standard, isotopic pattern",,,L15000073
Terbuthylazine-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,16.094303,212.15056,21921190.33,0,M+H+,,Yes,Target,"reference standard, diagnostic MS/MS fragments, isotopic pattern","156.08802,114.06604",,L15000088
Metformin,CN(C)C(=N)NC(N)=N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,16.85,130.1087,,0,M+H+,,No,Target,reference standard,,,L03000001
Melamine,NC1=NC(N)=NC(N)=N1,126.0653942,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,108-78-1,7955,7667,DTXSID6020802,7.48,127.0727,,0,M+H+,,No,Target,reference standard,,,L03000002
Diethylphthalate ,CCOC(=O)c1ccccc1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,24.17,223.0965,,0,M+H+,,No,Suspect,"accurate mass, NORMAN List",,90.6,L03000003
Diethylphthalate ,CCOC(=O)c1ccccc1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,6781,13837303,DTXSID7021780,28.39,223.0971,,0,M+H+,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match, isotope match",,109.5,L03000004
Diisobutylphthalate ,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,84-69-5,6782,6524,DTXSID9022522,23.99,279.1544,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,89.6,L03000005
Dibutylphthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-69-5,3026,13837319,DTXSID2021781,23.99,279.1544,,0,M+H+,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match",,89.6,L03000006
P-dibutylterephthalate,CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",LQLQDKBJAIILIQ-UHFFFAOYSA-N,1962-75-0,16066,15254,DTXSID3022168,23.99,279.1544,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,89.6,L03000007
Diisobutylphthalate ,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,84-69-5,6782,6524,DTXSID9022522,26.06,279.1564,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.9,L03000008
Dibutylphthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-69-5,3026,13837319,DTXSID2021781,26.06,279.1564,,0,M+H+,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match",,100.9,L03000009
P-dibutylterephthalate,CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",LQLQDKBJAIILIQ-UHFFFAOYSA-N,1962-75-0,16066,15254,DTXSID3022168,26.06,279.1564,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.9,L03000010
Diisobutylphthalate ,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,84-69-5,6782,6524,DTXSID9022522,26.34,277.1442,,0,[M-H]-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,101.4,L03000011
Dibutylphthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-69-5,3026,13837319,DTXSID2021781,26.34,277.1442,,0,[M-H]-,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match, isotope match",,101.4,L03000012
P-dibutylterephthalate,CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",LQLQDKBJAIILIQ-UHFFFAOYSA-N,1962-75-0,16066,15254,DTXSID3022168,26.34,277.1442,,0,[M-H]-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,101.4,L03000013
Carbamazepine(Atretol),NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,25.64,237.1024,,0,M+H+,,No,Target,"reference standard, accurate mass, NORMAN List, DB Stoff-Ident match, isotope match",,99.8,L03000014
Perfluorooctansulfonate ,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8H1F17O3S1,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,29081-56-9,74483,67068,DTXSID3031864,28.16,498.9287,,0,[M-H]-,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match",,107.7,L03000015
Perfluorooctansulfonate ,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,499.9374946,C8H1F17O3S1,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,29081-56-9,74483,67068,DTXSID3031864,28.4,498.9299,,0,[M-H]-,,No,Suspect,"accurate mass, NORMAN List",,109.5,L03000016
Desethylatrazine ,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,23.39,188.0718,,0,M+H+,,No,Suspect,"accurate mass, NORMAN List",,86.3,L03000017
Desethylatrazine ,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,24.94,186.0556,,0,[M-H]-,,No,Suspect,"accurate mass, NORMAN List",,94.7,L03000018
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,26.86,216.1012,,0,M+H+,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match",,102.8,L03000019
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,26.86,207.15,,0,M+H+,,No,Suspect,"accurate mass, NORMAN List",,102.8,L03000020
Terbutylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,28.51,230.117,,0,M+H+,,No,Suspect,"accurate mass, NORMAN List, isotope match",,110.2,L03000021
Desethylterbutylazine ,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,25.49,202.0867,,0,M+H+,,No,Suspect,"accurate mass, NORMAN List",,99.6,L03000022
Desethylterbutylazine ,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,25.79,202.0858,,0,M+H+,,No,Suspect,"accurate mass, NORMAN LIST, DB Stoff-Ident match, isotope match",,100.3,L03000023
2-Nitrophenol,Oc1ccccc1[N+]([O-])=O,139.026943,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",IQUPABOKLQSFBK-UHFFFAOYSA-N,88-75-5,6947,13837787,DTXSID1021790,24.7,138.0196,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,93.5,L03000024
4-Nitrophenol,Oc1ccc(cc1)[N+]([O-])=O,139.026943,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,100-02-7,980,955,DTXSID0021834,24.7,138.0196,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,93.5,L03000025
picric acid,Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,228.9970994,C6H3N3O7,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",OXNIZHLAWKMVMX-UHFFFAOYSA-N,88-89-1,6954,6688,DTXSID4025909,24.42,227.9893,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,92.1,L03000026
diisobutyl hexahydrophthalate,CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C,284.1987594,C16H28O4,"InChI=1S/C16H28O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h11-14H,5-10H2,1-4H3",QUKHPBOCBWDYMW-UHFFFAOYSA-N,70969-58-3,116722,104336,NA,25.42,283.1906,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,99,L03000027
Methylbenzotriazole,n1c2cccc(c2nn1)C,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,29385-42-1,8705,8381,DTXSID1038743,23.62,132.0566,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,87.6,L03000028
AMINOSALICYLIC ACID,Nc1ccc(C(O)=O)c(O)c1,153.0425931,C7H7NO3,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",WUBBRNOQWQTFEX-UHFFFAOYSA-N,65-49-6,4649,4488,DTXSID2022591,26.16,152.0351,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,101.1,L03000029
cyclohexylidenebis[tert-butyl] peroxide,CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C,260.1987594,C14H28O4,"InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3",HSLFISVKRDQEBY-UHFFFAOYSA-N,3006-86-8,76359,68836,DTXSID4044907,24.6,259.1909,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,93,L03000030
bisphenol S,Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,250.0299798,C12H10O4S,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,80-09-1,6626,6374,DTXSID3022409,24.47,249.0216,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,92.4,L03000031
pentadecafluorooctanoic acid,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,413.9737026,C8HF15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,000335-67-1,9554,9180,DTXSID8031865,26.07,412.9659,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.9,L03000032
"1,1,1,2,3,3,3-heptafluoropropane",FC(C(F)(F)F)C(F)(F)F,169.9966476,C3HF7,"InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H",YFMFNYKEUDLDTL-UHFFFAOYSA-N,431-89-0,67940,61257,DTXSID4042048,24.94,168.9891,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,94.9,L03000033
"1,2-benzisothiazol-3(2H)-one",O=c1[nH]sc2ccccc12,151.0091848,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)",DMSMPAJRVJJAGA-UHFFFAOYSA-N,2634-33-5,17520,16567,DTXSID5032523,24.89,150.0014,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,94.7,L03000034
"1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane",FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,285.9851751,C5HF11O,"InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H",CUTPKDUMZWIJKT-UHFFFAOYSA-N,003330-15-2,94258,85066,DTXSID8052017,24.95,284.9774,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,95,L03000035
Perfluorohexanoic acid (PFHxA),OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,313.9800897,C6HF11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,24.66,312.9723,,0,M-H-,,No,Suspect,"accurate mass, DB Stoff-Ident match",,93.4,L03000036
N-isopropyl-N'-phenyl-p-phenylenediamine,CC(C)Nc1ccc(Nc2ccccc2)cc1,226.1469986,C15H18N2,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3",OUBMGJOQLXMSNT-UHFFFAOYSA-N,101-72-4,7573,7292,DTXSID1025485,30.57,227.1538,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,127.5,L03000037
Hexa(methoxymethyl)melamine,COCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC,390.2226827,C15H30N6O6,"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,68002-20-0,62479,56259,DTXSID9027520,25.77,391.2295,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,100.2,L03000038
tris[4-(diethylamino)phenyl]methylium acetate,CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3)N(CC)CC.CC(=O)[O-],515.3511777,C31H42N3.C2H3O2,"InChI=1S/C31H42N3.C2H4O2/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;1-2(3)4/h13-24H,7-12H2,1-6H3;1H3,(H,3,4)/q+1;/p-1",CBMNJIRTNNMVJC-UHFFFAOYSA-M,63157-72-2,56841583,21162018,NA,30.99,516.3565,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,129.5,L03000039
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol",Cc1cc(O)c(cc1Sc1cc(c(O)cc1C)C(C)(C)C)C(C)(C)C,358.1966512,C22H30O2S,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,96-69-5,7308,7034,DTXSID4021341,25.77,359.2038,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.2,L03000040
"(Z)-[cyano(2,3-dichlorophenyl)methylene]carbazamidine",NC(N)=N\N=C(\C#N)c1cccc(Cl)c1Cl,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7-",BXDSJOGMJUKSAE-CHHVJCJISA-N,94213-23-7,6509812,5006948,NA,23.71,256.0152,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,88.3,L03000041
tert-Dodecanethiol,CCCCC(CCC)(CCCC)S(O)(=O)=O,250.1602657,C12H26O3S,"InChI=1S/C12H26O3S/c1-4-7-10-12(9-6-3,11-8-5-2)16(13,14)15/h4-11H2,1-3H3,(H,13,14,15)",RTNKZOXJJVGPBK-UHFFFAOYSA-N,025103-58-6,-,-,NA,26.44,251.1676,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,101.7,L03000042
"2-methyl-4-oxo-3-(prop-2-ynyl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate",CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C,300.1725446,C19H24O3,"InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16?,17+/m0/s1",SMKRKQBMYOFFMU-DRXWIORDSA-N,23031-36-9,31621,29324,NA,31.53,301.1805,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,132.1,L03000043
telmisartan,CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,25.28,515.2457,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,97.6,L03000044
sebuthylazine,CCNc1nc(Cl)nc(NC(C)CC)n1,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",BZRUVKZGXNSXMB-UHFFFAOYSA-N,7286-69-3,23712,22172,DTXSID7058171,28.51,230.1169,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,110.2,L03000045
flupenthixol,OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,434.1639691,C23H25F3N2OS,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-",NJMYODHXAKYRHW-DVZOWYKESA-N,2709-56-0,5281881,4445173,DTXSID9046310,26.6,435.1688,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,102.1,L03000046
PAMIDRONIC ACID,CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O,664.4363845,C39H57FN4O4,"InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1",VOMKSBFLAZZBOW-UUWRZZSWSA-N,199739-10-1,23724979,30791859,NA,31.36,665.4445,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,131.2,L03000047
"tris(prop-2-en-1-yloxy)-1,3,5-triazine",C=CCOc1nc(OCC=C)nc(OCC=C)n1,249.1113413,C12H15N3O3,"InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2",BJELTSYBAHKXRW-UHFFFAOYSA-N,000101-37-1,7555,7274,DTXSID8037754,29.46,250.1187,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,118.8,L03000048
"3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propanoic acid",C[Si](C)(C)O[Si](C)(CCC(O)=O)O[Si](C)(C)C,294.1138889,C10H26O4Si3,"InChI=1S/C10H26O4Si3/c1-15(2,3)13-17(7,9-8-10(11)12)14-16(4,5)6/h8-9H2,1-7H3,(H,11,12)",ARMWOKCMJBDXRO-UHFFFAOYSA-N,068938-51-2,-,-,NA,27.96,295.1212,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,106.9,L03000049
11-nor-delta(9)-tetrahydrocannabinol-9-carboxylicacid,CCCCCc1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O,344.1987594,C21H28O4,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1",OGXXAQFMAFTSRU-HZPDHXFCSA-N,39690-06-7,162389,142583,NA,32.89,345.2068,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,138.6,L03000050
"5,12-dihydroquino[2,3-b]acridine-7,14-dione",O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O,312.0898776,C20H12N2O2,"InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)",NRCMAYZCPIVABH-UHFFFAOYSA-N,1047-16-1,13976,13369,DTXSID5027354,28.48,313.0995,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,110,L03000051
Tilmicosin,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,868.5660406,C46H80N2O13,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",JTSDBFGMPLKDCD-XVFHVFLVSA-N,108050-54-0,5282521,4445656,DTXSID5046011,35.1,869.569,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,150,L03000052
Atrazine-2-hydroxy,CCNc1nc(=O)nc(NC(C)C)[nH]1,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,23.15,198.1351,,0,M+H+,,No,Target,"reference standard, accurate mass, DB Stoff-Ident match, isotope match",,84.8,L03000053
"1,1'-isopropylidenebis(p-phenyleneoxy)dipropan-2-ol",CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1,344.1987594,C21H28O4,"InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3",MIUUNYUUEFHIHM-UHFFFAOYSA-N,116-37-0,8306,8005,DTXSID8051592,31.39,345.2068,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,131.4,L03000054
1-chloropropan-2-yl bis(2-chloropropyl) phosphate,CC(Cl)COP(=O)(OCC(C)Cl)OC(C)CCl,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(11)5-14-17(13,15-6-8(2)12)16-9(3)4-10/h7-9H,4-6H2,1-3H3",WDLBXPUJJVVRGX-UHFFFAOYSA-N,076649-15-5,93459,84363,DTXSID70274251,28.43,327.0081,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,109.7,L03000055
"2,5-bis(tert-butylperoxy)-2,5-dimethylhexane",CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,290.2457096,C16H34O4,"InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3",DMWVYCCGCQPJEA-UHFFFAOYSA-N,000078-63-7,6545,6297,DTXSID9025110,32.49,291.2558,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,136.7,L03000056
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol",Cc1cc(O)c(cc1Sc1cc(c(O)cc1C)C(C)(C)C)C(C)(C)C,358.1966512,C22H30O2S,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,96-69-5,7308,7034,DTXSID4021341,25.77,359.2038,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.2,L03000057
verapamil,COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,454.2831577,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",SGTNSNPWRIOYBX-UHFFFAOYSA-N,52-53-9,2520,2425,DTXSID9041152,34.29,455.2885,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,,L03000058
Prometryn,CSc1nc(NC(C)C)nc(NC(C)C)n1,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,7287-19-6,4929,4760,DTXSID4024272,29.59,242.1434,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,120.4,L03000059
"(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one",C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,282.1467238,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",BLUAFEHZUWYNDE-NNWCWBAJSA-N,63968-64-9,68827,62060,DTXSID2040652,25.77,283.1522,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,100.2,L03000060
Terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,225.1589602,C10H19N5O,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,33693-04-8,36584,33617,DTXSID1042445,24.47,226.1661,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,92.3,L03000061
"6,6'-di-tert-butyl-4,4'-thiodi-m-cresol",Cc1cc(O)c(cc1Sc1cc(c(O)cc1C)C(C)(C)C)C(C)(C)C,358.1966512,C22H30O2S,"InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3",HXIQYSLFEXIOAV-UHFFFAOYSA-N,96-69-5,7308,7034,DTXSID4021341,26.16,359.2025,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,101.1,L03000062
fexofenadine,CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,501.2879087,C32H39NO4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",RWTNPBWLLIMQHL-UHFFFAOYSA-N,83799-24-0,3348,3231,DTXSID00861411,24.6,502.295,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,93,L03000063
"2-(2H-benzotriazol-2-yl)-4,6-ditertpentylphenol",CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)-n1nc2ccccc2n1,351.2310625,C22H29N3O,"InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3",ZMWRRFHBXARRRT-UHFFFAOYSA-N,25973-55-1,33263,30728,DTXSID2027886,31.76,352.2385,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,133,L03000064
3-(isodecyloxy)propiononitrile,CC(C)CCCCCCCOCCC#N,211.1936144,C13H25NO,"InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3",XDCQMQXLBGPTHH-UHFFFAOYSA-N,64354-92-3,110608,99279,NA,28.47,212.2008,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,109.9,L03000065
propyphenazone,CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,26.23,231.1487,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,101.3,L03000066
2-Hydroxyibuprofen,CC(C(O)=O)c1ccc(CC(C)(C)O)cc1,222.1255944,C13H18O3,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)",UJHKVYPPCJBOSG-UHFFFAOYSA-N,,10443535,8618954,DTXSID30873789,26.11,223.1334,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,101,L03000067
"Ethanol, 2-butoxy-, phosphate (3:1)",CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,398.2433402,C18H39O7P,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,78-51-3,6540,6292,DTXSID5021758,32.57,399.2525,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,137.2,L03000068
lidoflazine,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,491.2748192,C30H35F2N3O,"InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)",ZBIAKUMOEKILTF-UHFFFAOYSA-N,3416-26-0,3926,3789,DTXSID6045377,29.89,492.2819,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,124,L03000069
antipyrine,Cc1cc(=O)n(-c2ccccc2)n1C,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,21.95,189.1022,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,78.3,L03000070
"3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propanoic acid",C[Si](C)(C)O[Si](C)(CCC(O)=O)O[Si](C)(C)C,294.1138889,C10H26O4Si3,"InChI=1S/C10H26O4Si3/c1-15(2,3)13-17(7,9-8-10(11)12)14-16(4,5)6/h8-9H2,1-7H3,(H,11,12)",ARMWOKCMJBDXRO-UHFFFAOYSA-N,068938-51-2,-,-,NA,27.42,295.1219,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,104,L03000071
2-aminobenzothiazole,Nc1nc2ccccc2s1,150.0251692,C7H6N2S,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,136-95-8,8706,8382,DTXSID1024467,24.24,151.0324,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match, isotope match",,91.1,L03000072
"1,5-naphthylenediamine",Nc1cccc2c(N)cccc12,158.0843983,C10H10N2,"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",KQSABULTKYLFEV-UHFFFAOYSA-N,2243-62-1,16720,15851,DTXSID3020916,24.21,159.0918,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,90.8,L03000073
"1,8-naphthylenediamine",Nc1cccc2cccc(N)c12,158.0843983,C10H10N2,"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",YFOOEYJGMMJJLS-UHFFFAOYSA-N,479-27-6,68067,61381,DTXSID6044432,24.21,159.0918,,0,M+H+,,No,Suspect,"accurate mass, DB Stoff-Ident match",,90.8,L03000074
tributoxyethylphosphate ,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,398.2433402,C18H39O7P,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,78-51-3,6540,6292,DTXSID5021758,26.83,399.2506161,16500,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000041
didecyldimethylammonium,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,326.3786755,C22H48N,"InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1",JGFDZZLUDWMUQH-UHFFFAOYSA-N,20256-56-8,16958,16067,DTXSID0048004,25.95,326.378127,9720,,M+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000026
chloridazon,Nc1cnn(-c2ccccc2)c(=O)c1Cl,221.0355896,C10H8ClN3O,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,1698-60-8,15546,14790,DTXSID3034872,17.83,222.0428656,6610,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000017
tebuconazole,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,307.14514,C16H22ClN3O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",PXMNMQRDXWABCY-UHFFFAOYSA-N,107534-96-3,86102,77680,DTXSID9032113,25.45,308.152416,14100,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000025
lauryldiethanolamide,CCCCCCCCCCCC(=O)N(CCO)CCO,287.2460439,C16H33NO3,"InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3",AOMUHOFOVNGZAN-UHFFFAOYSA-N,92680-75-6,8430,8123,DTXSID5025491,27.39,288.2533199,28800,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000027
myclobutanil,CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1,288.1141742,C15H17ClN4,"InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3",HZJKXKUJVSEEFU-UHFFFAOYSA-N,88671-89-0,6336,6096,DTXSID8024315,24.15,289.1214503,9670,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000045
oxazepam,OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,286.0509053,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,22.61,287.0581813,11000,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000048
bezafibrate,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O,361.1080858,C19H20ClNO4,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",IIBYAHWJQTYFKB-UHFFFAOYSA-N,41859-67-0,39042,35728,DTXSID3029869,23.02,360.1008098,2750,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000053
diclofenac,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,295.016684,C14H11Cl2NO2,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,15307-86-5,3033,2925,DTXSID6022923,24.48,294.009408,2160,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000054
phenazone,Cc1cc(=O)n(-c2ccccc2)n1C,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,16.45,189.102239,58600,0,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000001
propyphenazone,CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,21.55,231.1491892,80400,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000002
ketoprofen,CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1,254.0942943,C16H14O3,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",DKYWVDODHFEZIM-UHFFFAOYSA-N,22071-15-4,3825,3693,DTXSID6020771,23.14,255.1015703,12500,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000003
mefenamic acid ,CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C,241.1102787,C15H15NO2,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",HYYBABOKPJLUIN-UHFFFAOYSA-N,61-68-7,4044,3904,DTXSID5023243,26.63,242.1175547,14400,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000007
2 or 3-hydroxycarbamazepine ,O=C(N)N3c1ccccc1\C=C/c2c3ccc(O)c2  /   O=C(N)N3c1ccccc1\C=C/c2c3cc(O)cc2,252.0898776,C13H12N2O2,"InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)",VPZIYMMSJFWLSP-UHFFFAOYSA-N,68011-66-5 / 68011-67-6,129274,114505,DTXSID20218201,19.54,253.0971536,21900,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000011
"10,11-dihydro-10-hydroxycarbamazepine",NC(=O)N1c2ccccc2CC(O)c2ccccc12,254.1055277,C15H14N2O2,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",BMPDWHIDQYTSHX-UHFFFAOYSA-N,29331-92-8,114709,102704,DTXSID50865484,19.37,255.1128037,17600,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000012
desethylterbuthylazine,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,20.99,202.0853991,39000,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000020
prometryn/terbutryn,CSc1nc(NC(C)C)nc(NC(C)C)n1/CCNc1nc(NC(C)(C)C)nc(SC)n1,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",QOONRSLNDMBWNK-UHFFFAOYSA-N,7287-19-6 / 886-50-0,4929,4760,NA,22.44,482.2716836,62600,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000023
metolachlor ,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,24.91,284.1411827,31100,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000024
amantadine,NC12CC3CC(CC(C3)C1)C2,151.1360995,C10H17N,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",DKNWSYNQZKUICI-UHFFFAOYSA-N,768-94-5,2130,2045,DTXSID8022117,14.39,152.1433755,19500,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000033
benzophenone,O=C(c1ccccc1)c1ccccc1,182.0731649,C13H10O,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,119-61-9,3102,2991,DTXSID0021961,23.98,183.0804409,33800,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000034
triglyme,COCCOCCOCCOC,178.1205091,C8H18O4,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,112-49-2,8189,13835222,DTXSID8026224,14.27,179.1277851,45200,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000035
TCEP,ClCCOP(=O)(OCCCl)OCCCl,283.9538785,C6H12Cl3O4P,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",HQUQLFOMPYWACS-UHFFFAOYSA-N,115-96-8,8295,7994,DTXSID5021411,20.91,284.9611545,17300,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000036
clofibric acid,CC(C)(Oc1ccc(Cl)cc1)C(O)=O,214.0396719,C10H11ClO3,"InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)",TXCGAZHTZHNUAI-UHFFFAOYSA-N,882-09-7,2797,2695,DTXSID1040661,22.63,213.0323959,9700,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000052
MCPA,Cc1cc(Cl)ccc1OCC(O)=O,200.0240218,C9H9ClO3,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",WHKUVVPPKQRRBV-UHFFFAOYSA-N,94-74-6,7204,6935,DTXSID4024195,22.33,199.0167459,7470,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000056
PFOA,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,413.9737026,C8HF15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",SNGREZUHAYWORS-UHFFFAOYSA-N,335-67-1,9554,9180,DTXSID8031865,25.1,412.9664264,19800,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000058
Bisphenol S,Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,250.0299798,C12H10O4S,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,80-09-1,6626,6374,DTXSID3022409,20.28,249.0227035,16500,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000069
benzothiazole sulfonic acid,O=S(=O)(O)c1nc2ccccc2s1,214.971085,C7H5NO3S2,"InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)",ZCXGMSGCBDSEOY-UHFFFAOYSA-N,941-57-1,30647,28443,DTXSID80240528,14.82,213.9638084,141000,,M-H-,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000072
desethylatrazine,CC(C)Nc1nc(N)nc(Cl)n1,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,18.36,188.0697491,47800,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000018
simazine,CCNc1nc(Cl)nc(NCC)n1,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,122-34-9,5216,5027,DTXSID4021268,21.38,202.0853991,65000,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000019
atrazine,CCNc1nc(Cl)nc(NC(C)C)n1,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,22.5,216.1010492,105000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000022
cotinine,CN1[C@@H](CCC1=O)c1cccnc1,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,486-56-6,854019,746405,DTXSID1047576,1.63,177.102239,59700,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000031
icaridin,CCC(C)OC(=O)N1CCCCC1CCO,229.1677936,C12H23NO3,"InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3",QLHULAHOXSSASE-UHFFFAOYSA-N,119515-38-7,125098,111359,DTXSID0034227,22.44,230.1750696,230000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000044
bentazone,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,240.0568632,C10H12N2O3S,"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",ZOMSMJKLGFBRBS-UHFFFAOYSA-N,25057-89-0,2328,2238,DTXSID0023901,20.58,239.049587,65200,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000055
PFHxA,FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)F,313.9800897,C6HF11O2,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",PXUULQAPEKKVAH-UHFFFAOYSA-N,307-24-4,67542,60864,DTXSID3031862,22.45,312.9728135,45100,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000059
"2,4-dinitrophenol",Oc1ccc(cc1N(=O)=O)N(=O)=O,184.0120212,C6H4N2O5,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",UFBJCMHMOXMLKC-UHFFFAOYSA-N,51-28-5,1493,1448,DTXSID0020523,18.52,183.0047452,59000,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000067
sulfamethoxazole,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,16.42,254.0593879,36800,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000004
terbuthylazine,CCNc1nc(Cl)nc(NC(C)(C)C)n1,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,23.98,230.1166992,150000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000021
tramadol,COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,27203-92-5,33741,31105,DTXSID90858931,15.94,264.195805,129000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000008
lauramidopropylbetaine,CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O,342.2882431,C19H38N2O3,"InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)",MRUAUOIMASANKQ-UHFFFAOYSA-N,08.10.4292,20280,19106,DTXSID4041282,25.78,342.2882431,52200,,M+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000028
DEET,CCN(CC)C(=O)c1cccc(C)c1,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,4284,4133,DTXSID2021995,22.41,192.1382902,466000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000037
"1(3-carboxypropyl)-3,7-dimethylxanthine",CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(=O)O,266.1015049,C11H14N4O4,"InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)",WKASGTGXOGALBG-UHFFFAOYSA-N,1677750,151419,133451,DTXSID40215232,16.56,267.108781,24500,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000049
mecoprop,CC(Oc1ccc(Cl)cc1C)C(O)=O,214.0396719,C10H11ClO3,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",WNTGYJSOUMFZEP-UHFFFAOYSA-N,93-65-2,7153,6886,DTXSID9024194,23.23,213.0323959,18600,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000051
Metolachlor ESA,CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O,329.1296938,C15H23NO5S,"InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)",CIGKZVUEZXGYSV-UHFFFAOYSA-N,171118-09-5,6426849,4932269,DTXSID1037567,21.3,328.1224175,44300,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000057
cyclamate,OS(=O)(=O)NC1CCCCC1,179.0616143,C6H13NO3S,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",HCAJEUSONLESMK-UHFFFAOYSA-N,100-88-9,7533,7252,DTXSID5041809,10.14,178.054338,11300,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000063
benzophenone-4,COc1cc(O)c(cc1S(O)(=O)=O)C(=O)c1ccccc1,308.0354591,C14H12O6S,"InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)",CXVGEDCSTKKODG-UHFFFAOYSA-N,4065-45-6,19988,18829,DTXSID2042436,19.18,307.0281828,31500,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000065
2-naphthalenesulfonic acid,OS(=O)(=O)c1ccc2ccccc2c1,208.0194151,C10H8O3S,"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)",KVBGVZZKJNLNJU-UHFFFAOYSA-N,120-18-3,8420,8113,DTXSID5044788,16.94,207.0121388,34800,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000071
carbamazepine,NC(=O)N1c2ccccc2C=Cc2ccccc12,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,21.49,237.102239,363000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000006
4-nitrophenol,Oc1ccc(cc1)[N+]([O-])=O,139.026943,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",BTJIUGUIPKRLHP-UHFFFAOYSA-N,100-02-7 ,980,955,DTXSID0021834,17.18,138.019667,323000,,M-H-,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000066
phenylbenzimidazole sulfonic acid ,C1=CC=C(C=C1)C2=NC3=C(N2)C=CC(=C3)S(=O)(=O)O,274.0412132,C13H10N2O3S,"InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)",UVCJGUGAGLDPAA-UHFFFAOYSA-N,27503-81-7,33919,31267,DTXSID3038852,13.94,273.0339369,31500,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000070
terbuthylazine-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,16.53,212.1505862,71900,,M+H+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000046
"10,11-dihydro-10,11-dihydroxycarbamazepien",O=C(N)N3c1ccccc1[C@H](O)[C@@H](O)c2c3cccc2,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,58955-93-4,114725,102714,DTXSID10891461,18.86,271.1077183,139000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000010
N-formyl-4-aminoantpyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8,72666,65525,DTXSID10168241,13.93,232.1080527,149000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000013
p-toluenensulfonamide,CC1=CC=C(C=C1)S(=O)(=O)N,171.0353995,C7H9NO2S,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",LMYRWZFENFIFIT-UHFFFAOYSA-N,70-55-3,6269,6033,DTXSID8029105,15.91,189.0689752,38200,,M+NH4+,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000040
tetraglyme,COCCOCCOCCOCCOC,222.1467238,C10H22O5,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,143-24-8,8925,13835433,DTXSID7044396,15.89,223.1539998,142000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000047
ethylparaben,CCOC(=O)c1ccc(O)cc1,166.0629942,C9H10O3,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",NUVBSKCKDOMJSU-UHFFFAOYSA-N,120-47-8,8434,13846749,DTXSID9022528,22.63,165.0557182,34300,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000068
caffeine,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,15.41,195.0876516,228000,110000,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000005
acesulfame,CC1=CC(=O)NS(=O)(=O)O1,162.9939286,C4H5NO4S,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,33665-90-6,36573,33607,DTXSID0048006,4.21,161.9866523,17800,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000061
N-acetyl-4-aminoantipyrine,CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,14.24,246.1237027,385000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000009
butylparaben,CCCCOC(=O)c1ccc(O)cc1,194.0942943,C11H14O3,"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",QFOHBWFCKVYLES-UHFFFAOYSA-N,94-26-8,7184,6916,DTXSID3020209,24.83,195.1015703,136000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000030
hexamethoxymethylmelamine,O(CN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC)C,390.2226827,C15H30N6O6,"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,66565-50-2,62479,56259,DTXSID9027520,21.63,391.2299587,826000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000042
Dodecyl sulfate,CCCCCCCCCCCCOS(O)(=O)=O,266.1551803,C12H26O4S,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)",MOTZDAYCYVMXPC-UHFFFAOYSA-N,3300-34-3,8778,8448,DTXSID0042088,30.1,265.147904,1450000,,M-H-,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000060
1H-benzotriazole,c1ccc2[nH]nnc2c1,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,15.69,120.0556232,587000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000038
benzothiazole,c1nc2ccccc2s1,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9,7222,6952,DTXSID7024586,20.21,136.0215459,399000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000043
aspartame,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O,294.1215717,C14H18N2O5,"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)",IAOZJIPTCAWIRG-UHFFFAOYSA-N,22839-47-0,2242,2155,DTXSID90274359,16.91,293.1142957,11400,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000064
metformin,CN(C)C(=N)NC(N)=N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,1.55,130.1087214,445000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000029
sucralose,OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl,396.0145506,C12H19Cl3O8,"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2",BAQAVOSOZGMPRM-UHFFFAOYSA-N,56038-13-2,5066234,4243140,NA,15.31,395.0072747,24500,,M-H-,,No,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000062
"4,4-methylenebis(2-methylaniline)",CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,226.1469986,C15H18N2,"InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3",WECDUOXQLAIPQW-UHFFFAOYSA-N,838-88-0,13283,12723,DTXSID5020867,18.64,227.1542746,621000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000032
4- and 5-methylbenzotriazole,CC1=C2C(=CC=C1)NN=N2   /   CC1=CC2=C(C=C1)NN=N2,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,29878-31-7  /  136-85-6,122499,109219,DTXSID1038743,18.86,134.0712732,1420000,,M+H+,,Yes,Target-q,"reference standard, acc. mass, isotopes",nd,,L09000039
Metazachlor-ESA,Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C,323.093977,C14H17N3O4S,"InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)",IPVCSECPEVHQOV-UHFFFAOYSA-N,172960-62-2,86290102,28290254,DTXSID40891454,17.54,322.0867007,13000,,M-H-,,No,Target,"reference standard, acc. mass, isotopes",nd,,L09000050
diuron,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,232.0170183,C9H10Cl2N2O,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,22.92,233.0242944,12600,,M+H+,,No,Target,"reference standard, acc. mass, isotopes",nd,,L09000014
isoproturon,CC(C)c1ccc(NC(=O)N(C)C)cc1,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,22.61,207.1491892,32400,,M+H+,,No,Target,"reference standard, acc. mass, isotopes",nd,,L09000015
chlorotoluron,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,21.55,213.0789168,35400,,M+H+,,No,Target,"reference standard, acc. mass, isotopes",nd,,L09000016
"6:2 Fluorotelomer sulfonic acid , ",FC(F)(CCS(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,427.9751819,C8F13H5SO3,"InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)",VIONGDJUYAYOPU-UHFFFAOYSA-N,2845-62-7,119688,106865,DTXSID6067331,19.61,426.9671,500000,,M-H-,,Yes,IDNT,"acc. Mass, isotopes, MS/MS",406,,L09000073
Mesitylenesulfonic acid or isomer ,O=S(=O)(O)c1c(cc(cc1C)C)C,200.0507152,C9H12SO3,"InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)",LXFQSRIDYRFTJW-UHFFFAOYSA-N,3453-83-6,76992,69438,DTXSID20188076,19.98,199.0431,214000,,M-H-,,Yes,IDNT,"maybe isomer; acc. Mass, isotopes, MS/MS","184.0196, 135.0815, ",,L09000074
isomer of mesitylenesulfonic acid,n/a,200.050715,C9H12SO3,-,n/a,n/a,-,-,NA,19.48,199.0431,34500,,M-H-,,No,IsomerMix,"maybe isomer; acc. Mass, isotopes",nd,,L09000075
sulfotetraline alkylic acid-3C (isomer),n/a,298.087495,C14H18SO5,-,,n/a,-,-,NA,22.2,297.0793,133000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","253.0899, 279.0689, 210.0352",,L09000076
sulfotetraline alkylic acid-3C (isomer),n/a,298.087495,C14H18SO5,-,,n/a,-,-,NA,20.63,297.0793,70000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","253.0899, 279.0689, 210.0353",,L09000077
sulfophenyl alkylic acid-7C (isomer),n/a,286.087495,C13H18SO5,-,,n/a,-,-,NA,21.25,285.0795,130000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","267.0690, 197.0274, 226.0664",,L09000078
sulfophenyl alkylic acid-7C (isomer),n/a,286.087495,C13H18SO5,-,,n/a,-,-,NA,21.85,285.0795,70000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","267.0690, 197.0274, 226.0665",,L09000079
sulfotetraline alkylic acid-2C (isomer),n/a,284.071845,C13H16SO5,-,,n/a,-,-,NA,20.56,283.0639,103000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","224.0508, 198.0353",,L09000080
sulfotetraline alkylic acid-2C (isomer),n/a,284.071845,C13H16SO5,-,,n/a,-,-,NA,18.78,283.0639,65000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014","224.0508, 198.0354",,L09000081
sulfotetraline alkylic acid-2C (isomer),n/a,272.071845,C12H16SO5,-,,n/a,-,-,NA,18.6,271.0638,196000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000082
sulfotetraline alkylic acid-2C (isomer),n/a,272.071845,C12H16SO5,-,,n/a,-,-,NA,19.4,271.0638,97900,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000083
sulfophenyl alkylic acid-8C (isomer),n/a,300.103145,C14H20SO5,-,,n/a,-,-,NA,21.2,299.0952,117000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000084
sulfophenyl alkylic acid-8C (isomer),n/a,300.103145,C14H20SO5,-,,n/a,-,-,NA,21.7,299.0952,72600,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000085
sulfotetraline alkylic acid-4C (isomer),n/a,312.103145,C15H20SO5,-,,n/a,-,-,NA,21.1,311.095,135000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000086
sulfotetraline alkylic acid-4C (isomer),n/a,312.103145,C15H20SO5,-,,n/a,-,-,NA,22,311.095,150000,,M-H-,,Yes,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000087
sulfophenyl alkylic acid-9C (isomer),n/a,314.118795,C15H22SO5,-,,n/a,-,-,NA,22.6,313.1104,64700,,M-H-,,No,IsomerMix,"acc mass, isotopes, MS/MS plausible; mix of several isomers; Ref. Schymanski et al., 2014",,,L09000088
Azoxystrobin,CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC,403.1168206,C22H17N3O5,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,131860-33-8,3034285,2298772,DTXSID0032520,10.42,426.1066,402.6,0,M+Na+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)",372.0984,112.4,L05000004
Simazine,CCNC1=NC(=NC(=N1)Cl)NCC,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,122-34-9,5216,5027,DTXSID4021268,7.75,202.0859,1107.9,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)",104.0015,100.5,L05000012
Propiconazole,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1,43234,39402,DTXSID8024280,12.42,342.0777,954,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions) + ion 342 presents characteristic pattern of two chlorine atoms",158.976,123.8,L05000021
Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,4169,4025,DTXSID4022448,11.59,306.1237,2661,0,M+Na+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)","252.1155,284.1417",119,L05000008
Chloridazon,C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,221.0355896,C10H8N3OCl,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,1698-60-8,15546,14790,DTXSID3034872,5.4,222.0434,303,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass) + ion 222 presents characteristic pattern of a chlorine atom",,87.1,L05000006
Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,3.77,192.0773,6664.9,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)",160.0511,73.6,L05000005
Diuron,CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl,232.0170183,C9H10N2OCl2,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,330-54-1,3120,3008,DTXSID0020446,9.51,233.0248,383,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass) + ion 233 presents characteristic pattern of two chlorine atoms",,107.2,L05000007
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,5656,5454,DTXSID6023737,6.96,278.212,7144,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)",260.2014,94,L05000017
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14N5Cl,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,9.14,216.1016,9104,2,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions) + ion 216 presents characteristic pattern of a chlorine atom",174.0546,105.1,L05000001
Terbuthylazine ,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,22206,20848,DTXSID4027608,10.54,230.1172,14857.6,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions) + ion 230 presents characteristic pattern of a chlorine atom",174.0546,113.1,L05000009
Tebuthylazine-deethyl,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12N5Cl,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,108201,97278,DTXSID80184211,8.33,202.0859,5697.6,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions) + ion 202 presents characteristic pattern of a chlorine atom","146.0233, 104.0015",102.2,L05000011
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,4.54,254.0599,4164.4,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)",156.0119,79.9,L05000016
Atrazine-deethyl (DEA),CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10N5Cl,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,5.92,188.0703,6782.8,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions) + ion 188 presents characteristic pattern of a chlorine atom",146.0233,89.5,L05000003
Valsartan,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=NN3)[C@@H](C(C)C)C(=O)O,435.2270398,C24H29N5O3,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,137862-53-4,60846,54833,NA,11.03,458.2168,7814,0,M+Na+,,,Target-q,"reference standard (retention time, accurate mass)",,115.9,L05000018
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,8.69,237.1028,16049,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)","259.0847,194.0970",103.3,L05000015
Terbuthylazine-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,,5151089,4324299,DTXSID20216888,5.7,212.1511,29281,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)","156.0885,86.0354",88.4,L05000010
4-Aminoantipyrine-N-formyl,O=C2\C(=C(/N(N2c1ccccc1)C)C)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8 ,72666,65525,DTXSID10168241,3.68,232.1086,76627,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)","254.0905,104.0500",72.8,L05000014
4-Aminoantipyrine-N-acetyl,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,3.76,246.1243,125462,0,M+H+,,,Target-q,"reference standard (retention time, accurate mass, fragment ions)","228.1137,204.1137",73.4,L05000013
Atrazine-2-hydroxy,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,2163-68-0,16553,15693,DTXSID6037807,4.43,198.1355,22243,0,M+H+,,,Target,"reference standard (retention time, accurate mass, fragment ions)","156.0885,114.0667",79,L05000002
Acesulfame,CC1=CC(=O)NS(=O)(=O)O1,162.9939286,C4H5NO4S,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N, 33665-90-6,36573,33607,DTXSID0048006,1.62,161.9861,11248,0,M-H-,,,Target,"reference standard (retention time, accurate mass, fragment ions)","82.0293,77.9650",55.6,L05000019
Sucralose,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O,396.0145506,C12H19Cl3O8,"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1",BAQAVOSOZGMPRM-QBMZZYIRSA-N,56038-13-2,71485,64561,DTXSID1040245,4.35,430.9834,418,0,Other,Adduct with HCl,,Target,"reference standard (retention time, accurate mass) + ion 395 presents characteristic pattern of three chlorine atoms",395.0067,78.4,L05000020
Metformin,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,657-24-9,4091,3949,DTXSID2023270,0.92,130.1087,60898,0,M+H+,,,Target,"reference standard (retention time, accurate mass, fragment ions)",113.0826,0,L05000022
Oxazepam,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,286.0509053,C15H11N2O2Cl,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",ADIMAYPTOBDMTL-UHFFFAOYSA-N,604-75-1,4616,4455,DTXSID1021087,9.65,287.059,2671,0,M+H+,,,Target,"reference standard (retention time, accurate mass, fragment ions)+ ion 287 presents characteristic pattern of two chlorine atoms","241.0532,104.0504",108,L05000023
Cotinine,CN1[C@@H](CCC1=O)C2=CN=CC=C2,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,486-56-6,854019,746405,DTXSID1047576,1.83,177.1028,21947,0,M+H+,,,Suspect,"accurate mass, fragment ions",80.05,57.3,L05000024
Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,95789-13-2,2519,2424,DTXSID0020232,3.85,195.0882,27395,0,M+H+,,,Suspect,"accurate mass, fragment ions",138.0667,74.2,L05000025
Paraxanthine,CN1C=NC2=C1C(=O)N(C(=O)N2)C,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",QUNWUDVFRNGTCO-UHFFFAOYSA-N,611-59-6,4687,4525,DTXSID2052281,2.89,181.0726,5119,0,M+H+,,,Suspect,"accurate mass, fragment ions",124.0511,66.2,L05000026
Phenazone,CC1=CC(=O)N(N1C)C2=CC=CC=C2,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,4.81,189.1028,14789,0,M+H+,,,Suspect,accurate mass,,82.2,L05000027
Cyclamate,O=S([O-])(=O)NC1CCCCC1,178.0537892,C6H13NO3S,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1",HCAJEUSONLESMK-UHFFFAOYSA-M,45951-45-9,3372845,2618330,DTXSID90880959,3.41,178.0538,2832,0,M-H-,,,Suspect,accurate mass,,70.5,L05000028
Tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,46941-76-8,5523,5322,DTXSID00860388,5.16,264.1951,25914,0,M+H+,,,Suspect,"accurate mass, fragment ions",58.0653,85.1,L05000029
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,10.65,515.2455,9019,0,M+H+,,,Suspect,"accurate mass, fragment ions","151.0331,182.0498,325.1953,211.0758",113.7,L05000030
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,94271-03-1,4284,4133,DTXSID2021995,9.37,192.1385,18388,408,M+H+,,,Suspect,"accurate mass, fragment ions",119.0496,106.4,L05000031
Isopropyldimethylpyrazolone,Cc1cc(=O)n(n1C)C(C)C,154.1106131,C8H14N2O,"InChI=1S/C8H14N2O/c1-6(2)10-8(11)5-7(3)9(10)4/h5-6H,1-4H3",VZHPEWOXZBDJIY-UHFFFAOYSA-N,,45121230,24221997,NA,0.627,155.1179,57168.63,0,,,,IDNT,,,,L13000064
Desisopropyl-hydroxy-atrazine,CCNc1nc(nc(n1)O)N,155.0807099,C5H9N5O,"InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)",XRVCXZWINJOORX-UHFFFAOYSA-N,,81748,73764,DTXSID6074756,4.792,156.088,18724.89,0,,,,IDNT,,,,L13000066
PEG surfactant,-,250.178024,C12H26O5,-,-,-,-,-,NA,6.927,268.2128,291112.4,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000306
PEG surfactant,-,294.204239,C14H30O6,-,-,-,-,-,NA,7.27,312.2393,1373029,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000404
PEG surfactant,-,338.230453,C16H34O7,-,-,-,-,-,NA,7.546,356.2658,1980682,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000511
PEG surfactant,-,370.220283,C16H34O9,-,-,-,-,-,NA,4.876,388.2554,988991.9,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000580
PEG surfactant,-,382.256668,C18H38O8,-,-,-,-,-,NA,7.776,400.2917,1954891,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000600
PEG surfactant,-,414.246497,C18H38O10,-,-,-,-,-,NA,5.26,432.2815,1014263,139603.6,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000684
PEG surfactant,-,426.282883,C20H42O9,-,-,-,-,-,NA,7.972,444.3182,1357537,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000720
PEG surfactant,-,458.272712,C20H42O11,-,-,-,-,-,NA,5.549,476.3144,984981.9,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000823
PEG surfactant,-,470.309098,C22H46O10,-,-,-,-,-,NA,8.143,488.3446,909549.6,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000856
PEG surfactant,-,502.298927,C22H46O12,-,-,-,-,-,NA,5.794,520.3339,871183.5,45795.93,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13000959
Ethoxylate surfactant?,-,578.057872,C19H16ClN10O8P,-,-,-,-,-,NA,14.412,579.0656765,406860.6,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13001116
PEG surfactant,-,590.351356,C26H54O14,-,-,-,-,-,NA,14.372,608.4169,306550.2,0,,,,IsomerMix,-,"89.0593, 133.0857 ",,L13001182
Phenazon,CC1=CC(=O)N(N1C)C2=CC=CC=C2,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,,2206,2121,DTXSID6021117,4.556,189.1026765,80350,0,,,,Suspect,diagnostic MSMS fragments,"161, 147, 131, 104, 107, 58",,L13000003
Tris(2-butoxylethyl)phosphate,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,398.2433402,C18H39O7P,"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",WTLBZVNBAKMVDP-UHFFFAOYSA-N,,6540,6292,DTXSID5021758,13.895,399.2510765,25699,5563,,,,Suspect,diagnostic MSMS fragments,,,L13000010
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,,65999,59391,DTXSID8023636,8.407,515.2448765,29644,0,,,,Suspect,diagnostic MSMS fragments,,,L13000011
Hydroxyatrazine,O=C\1/N=C(/NCC)NC(=N/1)/NC(C)C,197.1276601,C8H15N5O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,,16553,15693,DTXSID6037807,2.629,198.1349765,10104,0,,,,Suspect,MS/MS,,,L13000013
Diethyl phthalate,CCOC(=O)c1ccccc1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,,6781,13837303,DTXSID7021780,10.024,223.0970765,6362,5304,,,,Suspect,MS/MS,,,L13000014
"10,11-Dihydroxy-10,11-dihydrocarbazepine",O=C(N)N3c1ccccc1[C@H](O)[C@@H](O)c2c3cccc2,270.1004423,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,,114725,102714,DTXSID10891461,5.945,271.1084765,42337,0,,,,Suspect,MS/MS,,,L13000015
Anabasine,c1cc(cnc1)C2CCCCN2,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2",MTXSIJUGVMTTMU-UHFFFAOYSA-N,,2181,21106257,NA,0.359,163.1231765,17110,0,,,,Suspect,MS/MS,,,L13000016
Benzotriazol,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,0.357,120.0552765,361467.9,0,,,,Suspect,Database match (Daios),,,L13000022
Benzotriazol,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,2.255,120.0554765,542923.8,0,,,,Suspect,Database match (Daios),,,L13000023
Melamine,NC1=NC(N)=NC(N)=N1,126.0653942,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",JDSHMPZPIAZGSV-UHFFFAOYSA-N,94977-27-2,7955,7667,DTXSID6020802,0.316,127.0726765,291163,0,,,,Suspect,Database match (Daios),,,L13000027
3-Chloro-2-methylaniline,Cc1c(cccc1Cl)N,141.0345269,C7H8ClN,"InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3",ZUVPLKVDZNDZCM-UHFFFAOYSA-N,87-60-5,6894,6628,DTXSID3024815,0.386,142.0420765,79824.27,0,,,,Suspect,Database match (Daios),,,L13000045
8-Hydroxyquinoline,c1cc2cccnc2c(c1)O,145.0527638,C9H7NO,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",MCJGNVYPOGVAJF-UHFFFAOYSA-N,148-24-3,1923,1847,DTXSID5020730,1.128,146.0600765,91627.09,0,,,,Suspect,Database match (Daios),,,L13000048
2-Amino-benzothiazol,Nc1nc2ccccc2s1,150.0251692,C7H6N2S,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",UHGULLIUJBCTEF-UHFFFAOYSA-N,35858-53-8,8706,8382,DTXSID1024467,1.061,151.0324765,42050.71,0,,,,Suspect,Database match (Daios),,,L13000056
Methyl-desphenyl-chloridazone,ClC(=C(C=N1)N)C(=O)N1C,159.0199395,C5H6ClN3O,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,17254-80-7,594330,516658,DTXSID80891453,0.721,160.0271765,32336.31,0,,,,Suspect,Database match (Daios),,,L13000073
THPA,C1CCC(=C(C1)C(=O)O)C(=O)O,170.0579088,C8H10O4,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",UFDHBDMSHIXOKF-UHFFFAOYSA-N,115959-69-8,6958,6692,NA,2.075,171.0651765,33796.13,0,,,,Suspect,Database match (Daios),,,L13000085
Desethylatrazine,CCNC1=NC(=NC(=N1)N)Cl,173.0468229,C5H8ClN5,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,1007-28-9,13878,13278,DTXSID0037495,10.22,174.0541765,23302.79,0,,,,Suspect,Database match (Daios),,,L13000089
Hymecromone,Cc1cc(=O)oc2c1ccc(c2)O,176.0473441,C10H8O3,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",HSHNITRMYYLLCV-UHFFFAOYSA-N,90-33-5,5280567,4444190,DTXSID8025670,10.043,177.0548765,49948.2,0,,,,Suspect,Database match (Daios),,,L13000095
Mexiletine,Cc1cccc(c1OCC(C)N)C,179.1310142,C11H17NO,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",VLPIATFUUWWMKC-UHFFFAOYSA-N,31828-71-4,4178,4034,DTXSID8048446,0.573,180.1384765,74504.59,0,,,,Suspect,Database match (Daios),,,L13000107
Theobromine,Cn1cnc2c1c(=O)[nH]c(=O)n2C,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",YAPQBXQYLJRXSA-UHFFFAOYSA-N,83-67-0,5429,5236,DTXSID9026132,1.044,181.0724765,29545.19,0,,,,Suspect,Database match (Daios),,,L13000108
Desethylatrazine,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,22563,21157,DTXSID5037494,5.111,188.0698765,40068.33,0,,,,Suspect,Database match (Daios),,,L13000120
"3,4-Methylenedioxymethamphetamine",CC(CC1=CC2=C(C=C1)OCO2)NC,193.1102787,C11H15NO2,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",SHXWCVYOXRDMCX-UHFFFAOYSA-N,42542-10-9,1615,1556,DTXSID90860791,0.757,194.1179765,136549.6,0,,,,Suspect,Database match (Daios),,,L13000128
Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,2519,2424,DTXSID0020232,2.326,195.0870765,161770.4,0,,,,Suspect,Database match (Daios),"205, 163",,L13000129
Tetryzoline,c1ccc2c(c1)CCCC2C3=NCCN3,200.1313485,C13H16N2,"InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)",BYJAVTDNIXVSPW-UHFFFAOYSA-N,84-22-0,5419,5226,DTXSID1047861,4.653,201.1387765,58659.21,0,,,,Suspect,Database match (Daios),,,L13000143
Isoproturon,CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,206.1419132,C12H18N2O,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,34123-59-6,36679,33695,DTXSID1042077,8.961,207.1490765,22657.68,0,,,,Suspect,Database match (Daios),,,L13000157
Chlortoluron,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,212.0716407,C10H13ClN2O,"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",JXCGFZXSOMJFOA-UHFFFAOYSA-N,15545-48-9,27375,25472,DTXSID8052853,8.258,213.0790765,33256.23,0,,,,Suspect,Database match (Daios),,,L13000165
Nicametate,CCN(CC)CCOC(=O)c1cccnc1,222.1368278,C12H18N2O2,"InChI=1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3",JVWOCHRRAWHKLT-UHFFFAOYSA-N,3099-52-3,71650,64710,DTXSID9048300,7.099,223.1440765,98982.13,0,,,,Suspect,Database match (Daios),,,L13000185
Toliprolol,Cc1cccc(c1)OCC(CNC(C)C)O,223.1572289,C13H21NO2,"InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3",NXQMNKUGGYNLBY-UHFFFAOYSA-N,2933-94-0,18047,17050,NA,7.971,224.1645765,34571.58,0,,,,Suspect,Database match (Daios),,,L13000187
Toliprolol,Cc1cccc(c1)OCC(CNC(C)C)O,223.1572289,C13H21NO2,"InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3",NXQMNKUGGYNLBY-UHFFFAOYSA-N,2933-94-0,18047,17050,NA,10.61,224.1647765,42221.81,0,,,,Suspect,Database match (Daios),,,L13000188
Terbumeton,CCNc1nc(NC(C)(C)C)nc(OC)n1,225.1589602,C10H19N5O,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,33693-04-8,36584,33617,DTXSID1042445,4.85,226.1659765,67053.25,0,,,,Suspect,Database match (Daios),,,L13000194
Terbutylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,7286-69-3,22206,20848,DTXSID4027608,10.22,230.1170765,134185,0,,,,Suspect,Database match (Daios),"174, 96",,L13000206
Propyphenazone,CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O,230.1419132,C14H18N2O,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",PXWLVJLKJGVOKE-UHFFFAOYSA-N,479-92-5,3778,3646,DTXSID6023529,8.305,231.1493765,62831.77,0,,,,Suspect,Database match (Daios),"201, 189, 157, 107, 56",,L13000209
4-Formylaminoantipyrine (FAA),CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8,72666,65525,DTXSID10168241,2.557,232.1085765,1127988,0,,,,Suspect,Database match (Daios),"214, 204, 104, 83, 56",,L13000210
Aminoglutethimide,CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,232.1211778,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)",ROBVIMPUHSLWNV-UHFFFAOYSA-N,125-84-8,2145,2060,DTXSID8022589,6.02,233.1283765,49535.2,0,,,,Suspect,Database match (Daios),,,L13000213
Aminoglutethimide,CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,232.1211778,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)",ROBVIMPUHSLWNV-UHFFFAOYSA-N,125-84-8,2145,2060,DTXSID8022589,5.236,233.1287765,35839.44,0,,,,Suspect,Database match (Daios),,,L13000214
Lidocaine,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,2.594,235.1806765,65931.48,0,,,,Suspect,Database match (Daios),,,L13000216
Pirimicarb,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,238.1429758,C11H18N4O2,InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,YFGYUFNIOHWBOB-UHFFFAOYSA-N,23103-98-2,31645,29348,DTXSID1032569,1.312,239.1495765,1316131,56063,,,,Suspect,Database match (Daios),,,L13000224
Salbutamol,CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O,239.1521435,C13H21NO3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1",NDAUXUAQIAJITI-LBPRGKRZSA-N,34391-04-3,123600,110192,DTXSID80187964,7.37,240.1588765,33824.17,0,,,,Suspect,Database match (Daios),,,L13000227
Prometryn,CSc1nc(NC(C)C)nc(NC(C)C)n1,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,7287-19-6,4929,4760,DTXSID4024272,8.438,242.1434765,51853.55,0,,,,Suspect,Database match (Daios),,,L13000232
Acetylaminoantipyrine (AAA),CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,2.746,246.1244765,2260708,0,,,,Suspect,Database match (Daios),,,L13000249
Alprenolol,CC(C)NCC(COc1ccccc1CC=C)O,249.172879,C15H23NO2,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",PAZJSJFMUHDSTF-UHFFFAOYSA-N,13655-52-2,2119,2035,DTXSID0045127,2.392,250.1800765,64252.95,0,,,,Suspect,Database match (Daios),,,L13000262
Alprenolol,CC(C)NCC(COc1ccccc1CC=C)O,249.172879,C15H23NO2,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",PAZJSJFMUHDSTF-UHFFFAOYSA-N,13655-52-2,2119,2035,DTXSID0045127,4.967,250.1802765,53902.59,0,,,,Suspect,Database match (Daios),,,L13000263
"Carbamazepine 10,11-epoxide",C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,36507-30-9,2555,2458,NA,5.924,253.0976765,44092.55,0,,,,Suspect,Database match (Daios),,,L13000269
"Carbamazepine 10,11-epoxide",C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,252.0898776,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,36507-30-9,2555,2458,NA,6.856,253.0980765,46635.92,0,,,,Suspect,Database match (Daios),,,L13000270
Mianserin,CN1CCN2c3ccccc3Cc4ccccc4C2C1,264.1626486,C18H20N2,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,24219-97-4,4184,4040,DTXSID6023317,6.904,265.1700765,71342.6,0,,,,Suspect,Database match (Daios),,,L13000294
Mianserin,CN1CCN2c3ccccc3Cc4ccccc4C2C1,264.1626486,C18H20N2,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,24219-97-4,4184,4040,DTXSID6023317,6.769,265.1701765,37368.63,0,,,,Suspect,Database match (Daios),,,L13000295
Antazoline,c1ccc(cc1)CN(CC2=NCCN2)c3ccccc3,265.1578976,C17H19N3,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",REYFJDPCWQRWAA-UHFFFAOYSA-N,91-75-8,2200,2115,DTXSID3022613,6.212,266.1653765,151477.7,0,,,,Suspect,Database match (Daios),,,L13000296
Antazoline,c1ccc(cc1)CN(CC2=NCCN2)c3ccccc3,265.1578976,C17H19N3,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",REYFJDPCWQRWAA-UHFFFAOYSA-N,91-75-8,2200,2115,DTXSID3022613,6.626,266.1653765,39208.11,0,,,,Suspect,Database match (Daios),,,L13000297
Triisobutyl phosphate,CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,,31357,29090,DTXSID3021986,12.989,267.1722765,58256.88,0,,,,Suspect,Database match (Daios),"99, 185, 89, 73, 57",,L13000301
Triisobutyl phosphate,CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,,31357,29090,DTXSID3021986,12.833,267.1724765,147443.1,0,,,,Suspect,Database match (Daios),"99, 157, 89, 73, 57",,L13000302
Diethofencarb,CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC,267.1470582,C14H21NO4,"InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)",LNJNFVJKDJYTEU-UHFFFAOYSA-N,87130-20-9,91742,82840,DTXSID5037527,2.001,268.1545765,132458.9,0,,,,Suspect,Database match (Daios),,,L13000304
Gemfibrozil,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,250.1568946,C15H22O3,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",HEMJJKBWTPKOJG-UHFFFAOYSA-N,25812-30-0,3463,-,DTXSID0020652,5.672,273.1463765,288878.8,0,,,,Suspect,Database match (Daios),,,L13000326
Tilidine,CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2,273.172879,C17H23NO2,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1",WDEFBBTXULIOBB-WBVHZDCISA-N,20380-58-9,-,-,DTXSID9023671,3.785,274.1803765,52448.21,0,,,,Suspect,Database match (Daios),,,L13000327
Molindone,CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C,276.183778,C16H24N2O2,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",KLPWJLBORRMFGK-UHFFFAOYSA-N,7416-34-4,-,-,DTXSID9023332,5.89,277.1912765,44455.41,0,,,,Suspect,Database match (Daios),,,L13000334
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5,-,-,DTXSID6023737,6.053,278.2115765,66511.93,0,,,,Suspect,Database match (Daios),,,L13000337
Triprolidine,CC1=CC=C(C=C1)/C(=C/CN2CCCC2)/C3=CC=CC=N3,278.1782987,C19H22N2,"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11-",CBEQULMOCCWAQT-WQRHYEAKSA-N,486-12-4,688585,600006,NA,7.072,279.1851765,19175.22,0,,,,Suspect,Database match (Daios),,,L13000340
Aldimorph,CCCCCCCCCCCCN1CC(OC(C1)C)C,283.2875148,C18H37NO,"InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3",SBUKOHLFHYSZNG-UHFFFAOYSA-N,,3014032,2282572,DTXSID1058216,18.55,284.2949765,30974.97,0,,,,Suspect,Pesticide database,,,L13000350
Tertalolol,CC(C)(C)NCC(COc1cccc2c1SCCC2)O,295.1606,C16H25NO2S,"InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3",HTWFXPCUFWKXOP-UHFFFAOYSA-N,34784-64-0,36920,33875,NA,0.371,296.1686765,37105.56,0,,,,Suspect,Database match (Daios),,,L13000375
Tiapride,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,328.1456782,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",JTVPZMFULRWINT-UHFFFAOYSA-N,51012-32-9,5467,5268,DTXSID0023664,1.237,329.1533765,141023.2,0,,,,Suspect,Database match (Daios),,,L13000447
Labetalol,CC(CCc1ccccc1)NCC(c2ccc(c(c2)C(=O)N)O)O,328.1786926,C19H24N2O3,"InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)",SGUAFYQXFOLMHL-UHFFFAOYSA-N,36894-69-6,3869,3734,DTXSID2023191,6.374,329.1863765,29696.33,0,,,,Suspect,Database match (Daios),,,L13000448
Amorolfine,CCC(C)(C)c1ccc(cc1)CC(C)CN2C[C@H](O[C@H](C2)C)C,317.2718647,C21H35NO,"InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+",MQHLMHIZUIDKOO-AYHJJNSGSA-N,78613-35-1,54260,49010,DTXSID0046690,4.819,340.2596765,38255.25,0,,,,Suspect,Database match (Daios),,,L13000479
11-Nor-delta9-tetrahydrocannabinol-9-carboxylic acid,CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C(O)=O)2)C(C)(C)1,344.1987594,C21H28O4,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)",YOVRGSHRZRJTLZ-UHFFFAOYSA-N,104874-50-2,107885,97019,DTXSID8074788,12.698,345.2076765,65409.47,0,,,,Suspect,Database match (Daios),,,L13000490
Esculin,c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O ,340.0794321,C15H16O9,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",XHCADAYNFIFUHF-TVKJYDDYSA-N,531-75-9,5281417,4444765,DTXSID7045318,0.946,363.0703765,19306.32,0,,,,Suspect,Database match (Daios),,,L13000525
Celiprolol,CCN(CC)C(O)=NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,379.2471065,C20H33N3O4,"InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)",JOATXPAWOHTVSZ-UHFFFAOYSA-N,56980-93-9,2663,2563,DTXSID3020259,5.942,380.2548765,21986.25,0,,,,Suspect,Database match (Daios),,,L13000561
Trifluperidol,c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O,409.1664919,C22H23F4NO2,"InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2",GPMXUUPHFNMNDH-UHFFFAOYSA-N,749-13-3,5567,5366,DTXSID4023703,6.111,432.1540765,45330.19,0,,,,Suspect,Database match (Daios),,,L13000681
Losartan,Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC,422.162187,C22H23ClN6O,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,114798-26-4,3961,3824,DTXSID7023227,14.007,445.1508765,37391.34,0,,,,Suspect,Database match (Daios),,,L13000721
Azithromycin,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,748.5085257,C38H72N2O12,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",MQTOSJVFKKJCRP-BICOPXKESA-N,83905-01-5,447043,10482163,DTXSID8030760,14.52,749.5151765,206051,0,,,,Suspect,Database match (Daios),,,L13001378
Metformin,CN(C)C(=N)NC(=N)N,129.1014454,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,,4091,3949,DTXSID2023270,0.317,130.1082765,265099,0,,,,Target,reference standard,,export from Stoff Ident didinīt work,L13000001
Tolyltriazol,n1c2cccc(c2nn1)C,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,,8705,8381,DTXSID1038743,5.167,134.0713765,594076,0,,,,Target,reference standard,,,L13000002
DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,,4284,4133,DTXSID2021995,8.901,192.1386765,168403,0,,,,Target,reference standard,"119, 91",,L13000004
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,,2554,2457,DTXSID4022731,8.013,237.1027765,299423,0,,,,Target,reference standard,"192, 194",,L13000005
Lamotrigine,C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,255.0078506,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",PYZRQGJRPPTADH-UHFFFAOYSA-N,,3878,3741,DTXSID2023195,4.018,256.0153765,149502,0,,,,Target,reference standard,"211, 187, 133",,L13000006
Tramadol,CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O,263.188529,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,,5523,5322,DTXSID00860388,4.856,264.1961765,112192,0,,,,Target,reference standard,,,L13000007
Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,,4171,4027,DTXSID2023309,5.039,268.1903765,29663,0,,,,Target,reference standard,,,L13000008
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,,5329,5138,DTXSID8026064,5.35,254.0596765,28999,0,,,,Target,reference standard,"156, 108, 99, 92",,L13000009
Iopromide,CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,790.8697587,C18H24I3N3O8,"InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)",DGAIEPBNLOQYER-UHFFFAOYSA-N,,3736,3605,DTXSID0023163,1.072,791.8759765,3320,0,,,,Target,reference standard,,,L13000012
4-Acetamidoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,65743,59166,DTXSID40232106,11.45,246.1235,304150,0,M+H+,,Yes,Suspect,"library match, diagnostic MS/MS fragment","228.0, 204.0",78.4,L10000001
4-Formylaminoantipyrine,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,231.1007767,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,1672-58-8,72666,65525,DTXSID10168241,11.21,232.1079,151260,0,M+H+,,Yes,Suspect,"library match, diagnostic MS/MS fragment","214.1, 204.1, 187.2",77.7,L10000007
11-nor-9-carboxy-delta-9-THC,CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C(O)=O)2)C(C)(C)1,344.1987594,C21H28O4,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)",YOVRGSHRZRJTLZ-UHFFFAOYSA-N,56354-06-4,107885,97019,DTXSID8074788,27.13,345.2065,84294,0,M+H+,,Yes,Suspect,"library match, diagnostic MS/MS fragment","327.1,299.2",138.1,L10000015
Fenbufen,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,254.0942943,C16H14O3,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",ZPAKPRAICRBAOD-UHFFFAOYSA-N,252-979-0,3335,3218,DTXSID9023043,16.96,255.1012,95245,0,M+H+,,Yes,Suspect,"library match, diagnostic MS/MS fragment","237.0, 209.1, 181.1",93.4,L10000016
Benzotriazole,C1=CC=C2C(=C1)NN=N2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,7220,6950,DTXSID6020147,11.93,120.0557,42445,0,M+H+,,No,Target-q,RT match with reference standard,,79.8,L10000003
Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,2256,2169,DTXSID9020112,20.89,216.101,70471,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment",174,105,L10000002
Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,2554,2457,DTXSID4022731,20.23,237.1019,238769,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment","194.1, 192.1, 220.1",103.4,L10000004
Carbendazim,COC(=O)NC1=NC2=CC=CC=C2N1,191.0694765,C9H9N3O2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,10605-21-7,25429,23741,DTXSID4024729,10.06,192.0766,23393,0,M+H+,,No,Target,RT match with reference standard,,74.3,L10000005
DEA,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4 ,22563,21157,DTXSID5037494,15.25,188.0697,46444,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment",145.9,89.2,L10000006
Hydroxyterbuthylazine,c1(nc(=O)[nH]c(n1)NCC)NC(C)(C)C,211.1433102,C9H17N5O,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,66753-07-9,5151089,4324299,DTXSID20216888,15.1,212.1503,57058,17219,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment",156,88.8,L10000008
Lidocaïne,CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,234.1732133,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,137-58-6,3676,3548,DTXSID1045166,11.56,235.1802,38125,0,M+H+,,No,Target,RT match with reference standard,,78.8,L10000009
Metoprolol,CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,267.1834437,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,37350-58-6,4171,4027,DTXSID2023309,14.62,268.1906,48049,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment","116.1, 191.1, 98.1, 226.1, 218.1",87.7,L10000010
Phenazone,CC1=CC(=O)N(N1C)C2=CC=CC=C2,188.094963,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",VEQOALNAAJBPNY-UHFFFAOYSA-N,60-80-0,2206,2121,DTXSID6021117,13.67,189.1018,55186,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment","161.1, 131.1, 146.1, 147.1",85,L10000011
Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,253.0521122,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,723-46-6,5329,5138,DTXSID8026064,13.46,254.0594,35227,0,M+H+,,No,Target,RT match with reference standard,,84.3,L10000012
Telmisartan,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,514.2368762,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",RMMXLENWKUUMAY-UHFFFAOYSA-N,144701-48-4,65999,59391,DTXSID8023636,22.59,515.2442,125874,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment","497.2, 305.2, 211.1",111.1,L10000013
Venlafaxine,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,277.2041791,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,93413-69-5 ,5656,5454,DTXSID6023737,17.44,278.211,64766,0,M+H+,,Yes,Target,"RT match with reference standard,  diagnostic MS/MS fragment","260.1, 121.1",94.5,L10000014