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Category (number) | Compound | Molecular formula | CAS | Retention time (min) | Adduct/charge | Parent ion (m/z) | Delta (×10−6) | Measured mass of fragment ions (m/z) |
Measured mass (m/z) | Theoretical mass (m/z) |
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β2 adrenoceptor agonists (18) | Clenbuterol | C12H18Cl2N2O | 129138-58-5 | 4.60 | [M + H]+ | 277.0866 | 277.0866 | 0.00 | 203.01384; 132.06825; 168.04498; 259.07632 |
Salbutamol | C13H21NO3 | 18559-94-9 | 2.76 | [M + H]+ | 240.1592 | 240.1591 | −0.51 | 148.07571; 166.08632; 222.14890; 121.06477 |
Ractopamine | C18H23NO3 | 97825-25-7 | 4.20 | [M + H]+ | 302.1748 | 302.1748 | −0.09 | 107.04913; 121.06482; 164.10710; 136.07576 |
Terbutaline | C12H19NO3 | 23031-25-6 | 2.74 | [M + H]+ | 226.1435 | 226.1435 | −0.07 | 152.07060; 125.05965; 107.04907; 170.08112 |
Fenoterol | C17H21NO4 | 13392-18-2 | 3.36 | [M + H]+ | 304.154 | 304.154 | −0.09 | 107.04907; 135.08043; 152.07059; 286.14392 |
Tulobuterol | C12H18ClNO | 41570-61-0 | 4.75 | [M + H]+ | 228.1147 | 228.1147 | 0.20 | 228.23235; 155.02596; 172.05254; 137.01540 |
Penbutolol | C18H29NO2 | 36507-48-9 | 13.09 | [M + H]+ | 292.2269 | 292.2269 | −0.01 | 236.16449; 74.06004; 133.06476; 201.12735 |
Cimaterol | C12H17N3O | 54239-37-1 | 2.74 | [M + H]+ | 220.1441 | 220.1442 | 0.48 | 160.08694; 143.06039; 202.13390; 116.04941 |
Salmeterol | C25H37NO4 | 89365-50-4 | 13.57 | [M + H]+ | 416.2792 | 416.2792 | −0.01 | 91.05419; 232.16962; 380.25836; 398.26859 |
Atenolol | C14H22N2O3 | 29122-68-7 | 2.84 | [M + H]+ | 267.1703 | 267.1699 | −1.49 | 145.06473; 74.06001; 190.08615; 56.04948 |
Metoprolol | C15H25NO3 | 81024-43-3 | 4.69 | [M + H]+ | 268.1905 | 268.1904 | −0.34 | 74.06007; 116.10698; 121.06484; 56.04953 |
Clenproperol | C11H16Cl2N2O | 38339-11-6 | 4.13 | [M + H]+ | 263.0708 | 263.0709 | 0.23 | 245.06088; 132.06830; 203.01390; 168.04503 |
Demethyl coclaurine | C16H17NO3 | 5843-65-2 | 3.21 | [M + H]+ | 272.1279 | 272.128 | 0.11 | 107.04911; 255.10164; 161.05980; 143.04921 |
Tretoquinol | C19H23NO5 | 18559-59-6 | 4.18 | [M + H]+ | 346.1645 | 346.1644 | −0.26 | 164.07080; 228.82471; 137.05959 |
Propanolol | C16H21NO2 | 525-66-6 | 7.25 | [M + H]+ | 260.1644 | 260.1644 | −0.12 | 116.10688; 74.06000; 183.08038; 56.04948 |
Bromoclenbuterol | C12H18BrClN2O | 37153-52-9 | 4.80 | [M + H]+ | 321.0364 | 321.0361 | −0.96 | 246.96312; 168.04482; 132.06813 |
Formoterol | C19H24N2O4 | 73573-87-2 | 4.72 | [M + H]+ | 345.1809 | 345.1804 | −1.33 | 121.06469; 149.09604; 91.05414 |
Brombuterol | C12H18Br2N2O | 41937-02-4 | 5.09 | [M + H]+ | 364.9859 | 364.9855 | −0.89 | 211.99431; 290.91266; 132.0618 |
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Glucocorticoids (9) | Meprednisone | C21H26O5 | 53-03-2 | 9.51 | [M + H]+ | 359.185 | 359.1849 | −0.18 | 147.08055; 171.08052; 237.12759; 159.08061 |
Prednisolone | C21H28O5 | 50-24-8 | 9.97 | [M + H]+ | 361.201 | 361.2007 | −0.76 | 147.08084; 228.82837; 121.06483; 171.08055 |
Methylprednisolone | C22H30O5 | 83-43-2 | 12.45 | [M + H]+ | 375.2163 | 375.2162 | −0.33 | 147.08047; 121.06472; 135.08029; 357.19714 |
Dexamethasone | C22H29FO5 | 50-02-2 | 12.44 | [M + H]+ | 393.2072 | 393.2069 | −0.92 | 147.08052; 228.82304; 322.25323; 121.06493 |
Betamethasone | C22H29O5F | 378-44-9 | 12.69 | [M + H]+ | 393.21 | 393.21 | −0.94 | 322.25394; 228.83580; 90.97672; 251.16698 |
Beclomethasone | C22H29ClO5 | 4419-39-0 | 13.33 | [M + H]+ | 409.1774 | 409.1773 | −0.15 | 228.82869; 147.08031; 279.17426; 121.06482 |
Fludrocortisone | C21H29FO5 | 127-31-1 | 10.01 | [M + H]+ | 381.2069 | 381.2068 | −0.24 | 228.83195; 181.10197; 239.14240; 325.17957 |
Hydrocortisone | C21H30O5 | 50-23-7 | 10.05 | [M + H]+ | 363.2162 | 363.2163 | 0.08 | 121.06479; 97.06477; 327.19553; 267.17416 |
Cortisone | C21H28O5 | 53-06-5 | 9.73 | [M + H]+ | 361.2006 | 361.2006 | 0.09 | 163.11180; 121.06477; 105.06985; 145.10123 |
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Protein anabolic agents (18) | Zilpaterol | C14H19N3O2 | 117827-79-9 | 2.72 | [M + H]+ | 262.1552 | 262.1546 | −2.32 | 185.07091; 244.14441; 202.09747; 157.07603 |
Stanozolol | C21H32N2O | 10418-03-8 | 17.78 | [M + H]+ | 329.2587 | 329.2584 | −0.84 | 98.98405; 81.04475; 228.83578; 107.08548 |
Trenbolone | C18H22O2 | 10161-33-8 | 13.81 | [M + H]+ | 271.1693 | 271.169 | −1.34 | 253.15874; 199.11179; 227.14310 |
Metandienone | C20H28O2 | 72-63-9 | 15.95 | [M + H]+ | 301.2162 | 301.2159 | −0.82 | 121.06470; 149.13242; 283.20560; 107.08543 |
17-Methyltestosterone | C20H30O2 | 58-18-4 | 17.48 | [M + H]+ | 303.2319 | 303.2315 | −1.40 | 97.06470; 109.06471; 285.22119 |
Testosterone | C19H28O2 | 58-22-0 | 16.63 | [M + H]+ | 289.2162 | 289.2159 | −1.17 | 97.06470; 109.6470; 253.19521 |
Nandrolone | C18H26O2 | 434-22-0 | 15.04 | [M + H]+ | 275.2006 | 275.2003 | −0.99 | 109.06473; 257.18994; 239.17946; 83.04912 |
Testosterone propionate | C22H32O3 | 57-85-2 | 19.19 | [M + H]+ | 345.2424 | 345.2421 | −0.88 | 97.06470; 109.06470; 121.06471; |
Nandrolone 17-propionate | C21H30O3 | 7207-92-3 | 19.01 | [M + H]+ | 331.2268 | 331.2266 | −0.75 | 64.97739; 301.17001; 257.18979; 109.06461 |
Boldenone | C19H26O2 | 846-48-0 | 14.5 | [M + H]+ | 287.2006 | 287.2004 | −0.52 | 121.06473; 135.11676; 173.09605 |
Nandrolone phenylpropionate | C27H34O3 | 62-90-8 | 19.45 | [M + H]+ | 407.2581 | 407.2579 | −0.46 | 105.06976; 257.18985; 91.05414 |
Dehydroepiandrosterone | C19H28O2 | 53-43-0 | 16.68 | [M + H]+ | 271.2056 | 271.2055 | −0.61 | 253.19475; 97.06460; 109.06458; 81.06975 |
Zeranol | C18H26O5 | 26538-44-3 | 15.46 | [M − H]− | 321.1707 | 321.1708 | 0.30 | 277.18091; 303.16013; 259.17023 |
Beta-zearalanol | C18H26O5 | 42422-68-4 | 12.83 | [M − H]− | 321.1708 | 321.1709 | 0.28 | 277.189097; 303.16031; 259.17044 |
Alpha-zearalenol | C18H24O5 | 36455-72-8 | 16.03 | [M − H]− | 319.1551 | 319.1552 | 0.35 | 275.16528; 160.01668; 130.04247 |
Beta-zearalenol | C18H24O5 | 71030-11-0 | 13.36 | [M − H]− | 319.1551 | 319.1553 | 0.48 | 275.16531; 160.01660; 130.04247; 301.14468 |
Zearalanone | C18H24O5 | 5975-78-0 | 17.15 | [M − H]− | 319.155 | 319.155 | 0.00 | 275.16534; 205.08704; 107.05029; 164.09731 |
Zearalenone | C18H22O5 | 17924-92-4 | 17.26 | [M − H]− | 317.14 | 317.14 | 0.01 | 131.05035; 175.04012; 112.98568; 273.14966 |
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Diuretics (12) | Acetazolamide | C4H6N4O3S2 | 59-66-5 | 3.34 | [M − H]− | 220.98 | 220.98 | 0.53 | 83.02512; 192.92908; 220.98090; 57.97578 |
Canrenone | C22H28O3 | 976-71-6 | 17.52 | [M + H]+ | 341.2111 | 341.21108 | −0.98 | 107.08548; 187.11177; 97.06478 |
Chlortalidone | C14H11ClN2O4S | 77-36-1 | 5.89 | [M − H]− | 337.01 | 337.01 | 0.19 | 146.02484; 189.97359; 79.98119; 318.99512 |
Furosemide | C12H11ClN2O5S | 54-31-9 | 9.33 | [M − H]− | 329.000 | 329.0000 | 0.45 | 204.98441; 285.01059; 77.96552; 126.01163 |
Spironolactone | C22H28O3 | 52-01-7 | 17.22 | [M + H]+ | 341.2111 | 341.2108 | −0.80 | 107.08548; 187.11177; 97.0678; 169.10120 |
Bendroflumethiazide | C15H14F3N3O4S2 | 73-48-3 | 11.77 | [M − H]− | 420.0305 | 420.0304 | −0.22 | 289.04532; 327.96802; 196.98270; 77.96552 |
Chlorothiazide | C7H6ClN3O4S2 | 58-94-6 | 3.4 | [M − H]− | 293.9417 | 293.9416 | −0.31 | 213.96100; 228.83432; 112.98554 |
Hydrochlorothiazide | C7H8ClN3O4S2 | 58-93-5 | 3.56 | [M − H]− | 295.96 | 295.96 | 2.88 | 77.96552; 204.98441; 268.94629; 215.95763 |
Triamterene | C12H11N7 | 396-01-0 | 4.08 | [M + H]+ | 254.1149 | 254.1146 | −1.15 | 237.08849; 195.06674; 104.04945; 168.05598 |
4-Amino-6-chlorobenzene-1,3-disulfonamide | C6H8ClN3O4S2 | 121-30-2 | 2.97 | [M − H]− | 283.9572 | 283.9572 | 0.05 | 77.96553; 204.98445; 169.00778; 136.05168 |
Bumetanide | C17H20N2O5S | 28395-03-1 | 16.71 | [M + H]+ | 365.1166 | 365.1162 | −1.18 | 240.13828; 184.07570; 156.08081; 196.07573 |
Torasemide | C16H20N4O3S | 56211-40-6 | 7.92 | [M + H]+ | 349.1329 | 349.1327 | −0.51 | 264.08023; 183.09180; 290.05991; 168.06827 |
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β-Receptor antagonists (3) | Acebutolol | C18H28N2O4 | 34381-68-5 | 4.51 | [M + H]+ | 337.2122 | 33732119 | −0.79 | 116.10677; 228.82957; 72.08070; 319.20129 |
Celipolol | C20H33N3O4 | 57470-78-7 | 5.26 | [M + H]+ | 380.3109 | 389.3104 | −1.22 | 74.06003; 324.19189; 307.16522; 251.10277 |
Nebivolol | C22H25F2NO4 | 152520-56-4 | 12.34 | [M + H]+ | 406.1824 | 406.1821 | −0.84 | 151.05531; 123.06033; 228.83768; 103.05408 |
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