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Electronic Supplementary Material (ESI) for Analytical Methods Electronic Supplementary Material (ESI) for Analytical Methods. This journal is © The Royal Society of Chemistry 2021 Supplemental Table 1. List of substances with corresponding elemental composition, exact mass, retention time (RT), minimum screening sensitivity, extraction recovery and the shifts of mass and retention time from three-day validation analysis. Minimum [M+H]+ Mass RT RT Elemental Screening Extraction Substances Exact Shift shift Composition Sensitivity Recovery mass (ppm) (min) (s) (ng/mL) 1,3-Benzodioxolyl-N-methylbutanamine C12H17NO2 208.1332 0.1 3.13 0.8 0.50 96.6% 15β-Hydroxytestosterone C19H28O3 305.2111 -1.1 3.50 -0.3 0.10 87.5% 16β-Hydroxytestoterone C19H28O3 305.2111 -1.1 3.97 0.1 0.25 94.8% 2-(1-Hydroxyethyl) promazine sulfoxide C19H24N2O2S 345.1631 -1.3 3.13 0.5 1.00 41.1% 2-(1-Hydroxypropyl)promazine sulfoxide C20H26N2O2S 359.1788 -1.1 3.35 0.9 2.00 38.5% 2-Aminoheptane C7H17N 116.1434 0.0 2.98 0.1 ND1 89.1% 2α-Hydroxymethylethisterone C22H30O3 343.2268 -1.8 4.35 -0.2 0.25 96.8% 3,4-Methylenedioxyamphetamine C10H13NO2 180.1019 0.1 2.78 0.0 0.50 73.8% 3,4-Methylenedioxypropylamphetamine C13H19NO2 222.1489 -0.9 3.14 0.3 0.10 113.1% 3-Hydroxymepivacaine C15H22N2O2 263.1754 -0.3 2.52 -0.6 0.20 89.2% 3-Hydroxypromazine C17H20N2OS 301.1369 -0.7 3.60 -2.0 0.10 77.9% 3-OH Lidocaine C14H22N2O2 251.1754 1.1 2.42 0.5 0.06 92.4% 4-Chloroamphetamine C9H12ClN 170.0731 0.1 3.27 0.2 ND 91.8% 4-Hydroxypropranolol C16H21NO3 276.1594 -0.7 3.17 2.7 0.20 83.7% 4-Methoxymethamphetamine C11H17NO 180.1383 -0.4 2.96 0.0 0.05 72.7% 5,6-Methylenedioxy-2-aminoindane C10H11NO2 178.0863 0.0 2.56 0.8 0.10 64.2% 6-Dehydroandrostenedione C19H24O2 285.1849 -1.0 4.53 0.8 0.10 96.0% 6-Dehydronandrolone C18H24O2 273.1849 -0.8 4.31 0.1 0.25 98.2% 6-Dehydrotestosterone C19H26O2 287.2006 -1.3 4.49 0.1 0.10 87.3% 7-Aminoclonazepam C15H12ClN3O 286.0742 -1.1 3.23 0.6 0.50 91.5% 7-Aminoflunitrazepam C16H14FN3O 284.1194 -1.2 3.46 0.3 0.10 92.3% 7-Hydroxy Fluphenazine C22H26F3N3O2S 454.1771 0.0 4.11 0.1 2.00 79.0% 7-Hydroxychlorpromazine C17H19ClN2OS 335.0979 -0.8 3.90 0.6 0.20 79.4% 9-Dehydroandrostenedione C19H24O2 285.1849 -1.1 4.68 -0.4 0.10 95.3% 9-Dehydromethyl-testosterone C20H28O2 301.2162 -1.3 4.72 -0.2 0.25 93.3% 9-Dehydrotestosterone C19H26O2 287.2006 -1.3 4.52 -1.7 0.10 87.3% A-796,260 C22H30N2O2 355.2380 -1.3 5.31 -1.6 0.10 87.1% AB Pinaca C18H26N4O2 331.2129 -0.5 4.97 -1.8 0.25 93.0% AB-Fubinaca C20H21FN4O2 369.1721 -1.1 4.65 -1.6 0.10 95.2% Acebutolol C18H28N2O4 337.2122 -1.6 3.15 1.2 0.25 46.7% Acetaminophen C8H9NO2 152.0706 -0.1 2.22 -0.8 1.00 67.1% Acetophenazine C23H29N3O2S 412.2053 -1.6 3.92 1.7 0.25 89.0% Adrenosterone C19H24O3 301.1798 -1.1 4.11 0.4 0.10 96.1% AH-7921 C16H22Cl2N2O 329.1182 -1.4 3.80 2.0 0.25 101.7% Albuterol C13H21NO3 240.1594 0.5 2.20 -0.7 1.00 7.0% Alfentanil C21H32N6O3 417.2609 -0.6 3.85 2.7 0.20 96.8% Alprazolam C17H13ClN4 309.0902 -0.5 4.43 1.8 0.25 90.7% Alprenolol C15H23NO2 250.1802 -0.9 3.66 0.2 0.10 92.1% Altrenogest C21H26O2 311.2006 -1.0 4.99 -0.2 0.10 90.6% AM 2233 C22H23IN2O 459.0928 -0.3 4.00 0.1 0.10 86.6% AM-2201 C24H22FNO 360.1758 -0.6 5.71 -2.8 0.10 107.5% AM-2201 Benzimidazole analog C23H21FN2O 361.1711 -0.6 5.89 -1.3 0.25 105.3% AM-2201 N-(4-hydroxypentyl) Metabolite C24H22FNO2 376.1707 -0.9 5.02 -2.4 0.10 88.0% AM-630 C23H25IN2O3 505.0983 0.1 5.38 -1.7 0.25 75.8% Ambroxol C13H18N2OBr2 376.9859 -1.5 3.26 0.4 ND 96.0% Amiloride C6H8ClN7O 230.0552 -0.8 2.11 -0.1 1.00 2.5% Aminopentamide C19H24N2O 297.1961 -0.6 3.66 0.0 0.10 86.8% Aminorex C9H10N2O 163.0866 -0.6 2.54 0.1 0.10 82.4% Amiphenazole (Diamino-5-phenylthiazole) C9H9N3S 192.0590 -0.4 2.33 0.5 1.00 94.5% Amoxapine C17H16ClN3O 314.1055 -1.0 4.00 1.7 0.25 96.1% Amphetamine C9H13N 136.1121 -0.1 2.76 0.2 NA 74.6% Anastrozole C17H19N5 294.1713 -1.1 4.08 -0.4 0.50 106.4% Androstatriendione C19H22O2 283.1693 -1.1 4.47 -0.1 0.50 93.5% Androstenedione C19H26O2 287.2006 -1.1 4.80 0.6 1.00 94.0% Antipyrine C11H12N2O 189.1022 0.3 3.05 -0.7 0.25 38.2% Apomorphine C17H17NO2 268.1332 -0.2 2.88 1.3 1.00 84.7% Aprindine C22H30N2 323.2482 -1.2 4.60 1.7 0.10 96.4% Aripiprazole C23H27Cl2N3O2 448.1553 -1.0 4.21 0.1 1.00 78.2% Asimilobine C17H17NO2 268.1332 0.0 3.11 0.4 0.10 99.0% Astemizole C28H31FN4O 459.2555 -1.3 3.94 0.1 1.00 81.2% Atenolol C14H22N2O3 267.1703 -1.1 0.82 0.1 ND 0.8% Atropine C17H23NO3 290.1751 -1.0 2.99 1.7 0.10 60.0% Azaperone C19H22FN3O 328.1820 -1.1 3.60 1.3 0.25 80.9% Azelastine C22H24ClN3O 382.1681 -1.6 4.15 0.6 0.25 95.2% Bambuterol C18H29N3O5 368.2180 -1.5 3.41 1.2 0.50 46.4% Benactyzine C20H25NO3 328.1907 -1.2 3.75 1.6 0.10 95.5% Benazepril C24H28N2O5 425.2071 -0.3 4.53 0.4 ND 2.6% Benzoylecgonine C16H19NO4 290.1387 -0.4 2.96 -1.4 20.0 0.3% Benzphetamine C17H21N 240.1747 -0.6 3.83 -0.7 0.05 109.9% Betaxolol C18H29NO3 308.2220 -1.3 3.75 1.4 0.10 96.3% Biperiden C21H29NO 312.2322 -1.3 4.15 1.7 0.25 90.6% Bisoprolol C18H31NO4 326.2326 -1.3 3.64 1.3 0.10 89.2% Bolasterone C21H32O2 317.2475 -1.9 4.95 0.3 0.10 89.0% Boldenone C19H26O2 287.2006 0.2 4.51 1.3 0.05 103.9% Boldenone Acetate C21H28O3 329.2111 -2.6 5.44 1.2 0.10 96.7% Boldine C19H21NO4 328.1543 -1.3 2.84 1.8 0.25 101.3% Boldione C19H24O2 285.1849 -1.0 4.53 0.6 0.10 96.0% Bromazepam C14H10BrN3O 316.0080 -1.1 3.99 1.6 0.25 94.0% Brombuterol C12H18Br2N2O 364.9859 -1.3 3.45 -1.0 ND 98.2% Bromhexine C14H20Br2N2 375.0066 -1.2 4.78 -1.0 ND 39.1% Bromocriptine C32H40BrN5O5 654.2286 -0.4 4.55 1.7 1.00 78.9% Brompheniramine C16H19BrN2 319.0804 -1.0 3.78 1.0 0.25 92.4% Brotizolam C15H10BrClN4S 392.9571 -1.4 4.58 1.3 ND 95.4% Budesonide C25H34O6 431.2428 -1.3 4.63 -0.4 1.00 104.4% Buflomedil C17H25NO4 308.1856 -1.1 3.36 0.9 0.10 87.2% Bumetanide C17H20N2O5S 365.1166 -1.7 4.58 0.4 20.0 5.5% Buphedrone C11H15NO 178.1226 -0.2 2.89 -0.3 0.05 122.3% Bupivacaine C18H28N2O 289.2274 -0.5 3.74 0.9 0.10 99.7% Buprenorphine C29H41NO4 468.3108 -0.4 4.06 1.0 ND 81.6% Bupropion C13H18ClNO 240.1150 -0.7 3.59 1.1 0.25 120.7% Buspirone C21H31N5O2 386.2551 -0.8 3.69 -2.0 0.20 97.6% Butorphanol C21H29NO2 328.2271 -0.1 3.54 -0.2 0.20 95.6% Butylone C12H15NO3 222.1125 -1.1 2.93 0.1 0.25 100.0% Caffeine C8H10N4O2 195.0877 0.3 2.72 -0.1 1.00 40.6% Calusterone C21H32O2 317.2475 -2.2 5.05 0.3 0.25 85.5% Canrenone C22H28O3 341.2111 -2.3 4.82 0.3 0.25 106.7% Capsaicin C18H27NO3 306.2064 -1.0 5.06 0.9 0.10 92.4% Carazolol C18H22N2O2 299.1754 -1.3 3.39 1.4 0.10 95.1% Carbamazepine C15H12N2O 237.1022 -0.9 4.14 0.6 0.10 93.0% Carbinoxamine C16H19ClN2O 291.1259 0.1 3.66 1.1 0.50 88.5% Carfentanil C24H30N2O3 395.2329 -0.5 4.08 -0.8 0.20 97.7% Carisoprodol C12H24N2O4 261.1809 -0.7 4.27 0.9 0.10 88.6% Carteolol C16H24N2O3 293.1860 -1.3 2.60 0.1 1.00 25.4% Carvedilol C24H26N2O4 407.1965 -1.7 4.04 0.7 0.25 92.0% Cathinone C9H11NO 150.0913 0.1 2.47 -1.1 ND 94.4% Celecoxib C17H14F3N3O2S 382.0832 -1.6 5.17 0.9 1.00 82.5% Celiprolol C20H33N3O4 380.2544 -1.3 3.41 0.8 0.25 30.4% Cetirizine C21H25ClN2O3 389.1627 -1.5 4.20 2.0 NA 2.7% Chlordiazepoxide C16H14ClN3O 300.0898 -0.8 4.22 1.0 0.10 98.6% Chlorprothixene C18H18ClNS 316.0921 -1.3 4.46 1.3 0.50 78.5% Chlorthalidone C14H11ClN2O4S 339.0201 -0.7 3.26 1.0 ND 77.5% Cimaterol C12H17N3O 220.1444 -2.7 2.17 -0.5 0.50 52.3% Cimetidine C10H16N6S 253.1230 -1.8 2.17 -1.9 ND 13.8% Cinnarizine C26H28N2 369.2325 -0.2 4.86 1.4 1.00 34.1% Cisapride C23H29ClFN3O4 466.1903 -1.1 3.98 0.5 0.25 93.7% Citalopram C20H21FN2O 325.1711 -1.1 3.90 1.5 1.00 97.7% Clenbuterol C12H18Cl2N2O 277.0869 0.3 3.30 0.4 0.04 94.6% Clobazam C16H13ClN2O2 301.0738 -1.1 4.65 1.0 0.25 98.9% Clomipramine C19H23ClN2 315.1623 -1.0 4.49 1.2 0.50 81.9% Clonazepam C15H10ClN3O3 316.0484 -1.1 4.36 0.7 1.00 94.8% Clonidine C9H9Cl2N3 230.0246 -1.1 2.63 1.8 0.25 94.8% Clopamide C14H20ClN3O3S 346.0987 -1.2 3.64 0.6 0.25 97.5% Clostebol C19H27ClO2 323.1772 -2.0 5.00 0.5 ND 95.9% Clozapine C18H19ClN4 327.1371 -1.2 3.88 1.2 ND 107.4% Cocaethylene C18H23NO4 318.1700 -1.1 3.67 1.2 0.10 98.1% Cocaine C17H21NO4 304.1543 -1.1 3.45 -0.3 0.10 98.1% Cotinine C10H12N2O 177.1022 0.0 2.02 0.0 0.10 10.4% Cyclobenzaprine C20H21N 276.1747 -0.3 4.20 1.3 0.25 91.3% Danazol C22H27NO2 338.2115 -1.8 5.37 0.6 0.10 76.9% Dembrexine C13H17Br2NO2 377.9699 -1.6 3.17 -0.1 ND 94.8% Deoxycorticosterone C21H30O3 331.2268 -1.1 4.65 -0.7 1.00 101.8% Deracoxib C17H14F3N3O3S 398.0781 -1.0 4.78 1.1 2.00 83.6% Desalkylflurazepam C15H10ClFN2O 289.0539 -0.2 4.55 0.5 1.00 100.5% Deserpidine C32H38N2O8 579.2701 -0.1 4.41 0.9 1.00 82.1% Desipramine C18H22N2 267.1856 -0.3 4.17 -0.1 0.20 91.2% Desmethylmetoprolol C14H23NO3 254.1751 -1.0 2.66 -0.4 2.00 27.0% Desonide C24H32O6 417.2272 -1.5 4.17 0.0 0.10 97.6% Desoximetasone C22H29O4F 377.2123 -1.7 4.30 -0.2 0.25 105.1% Despropionylfentanyl C19H24N2 281.2012 0.7 3.91 1.8 0.10 95.1% Detomidine C12H14N2 187.1230 1.1 3.42 0.4 0.20 91.2% Dexamethasone C22H29FO5 393.2072 -0.1 4.18 1.0 ND 90.5% Dextromethorphan C18H25NO 272.2009 -0.8 3.74 -2.3 0.10 98.0% Dextrorphan C17H23NO 258.1852 -0.5 3.14 0.6 0.10 100.3% Dezocine C16H23NO 246.1852 -0.3 3.21 0.4 0.20 98.7% Dibucaine C20H29N3O2 344.2333 -1.0 4.34 0.4 0.25 92.4% Dichlorisone acetate C23H28Cl2O5 455.1387 -1.0 4.97 0.6 1.00 98.0% Diclofenac C14H11Cl2NO2 296.0240 0.1 5.16 0.2 ND 26.0% Dicyclomine C19H35NO2 310.2741 -0.8 4.88 1.2 0.25 66.5% Diethylpropion C13H19NO 206.1539 -0.4 2.95 0.0 ND 139.4% Dihydrocapsaicin C18H29NO3 308.2220 -1.2 5.17 0.3 0.10 81.2% Dihydrocodeine C18H23NO3 302.1751 -1.2 2.55 0.1 0.10 71.1% Dihydromorphine C17H21NO3 288.1594 -1.0 1.40 -0.1 0.25 30.7% Diphenhydramine C17H21NO 256.1696 -0.9 3.77 0.7 0.10 104.9% Dobutamine C18H23NO3 302.1751 -1.1 2.96 0.8
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