metabolite_name WB2-1 WB2-2 WBB2-1 WBB2-2 Nadolol 132000.0000 119000.0000 917000.0000 1150000.0000 Dipivefrin 351.0000 316.0000 1880.0000 2360.0000 Mepyramine 138.0000 124.0000 1240.0000 1560.0000 Procyclidine 283.0000 254.0000 392.0000 493.0000 Bepridil 145.0000 131.0000 531.0000 669.0000 Diisobutyl phthalate 129000.0000 116000.0000 131000.0000 165000.0000 Phthalic acid 2890.0000 2600.0000 2610.0000 3280.0000 4-Hydroxypropofol 2420.0000 2170.0000 3190.0000 4020.0000 Propofol 2140.0000 1920.0000 1750.0000 2210.0000 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone 6070.0000 5450.0000 5400.0000 6800.0000 Homovanillic acid 384.0000 345.0000 1020.0000 1280.0000 Edrophonium 657.0000 591.0000 1480.0000 1860.0000 Trimethoprim 0.0000 0.0000 6320.0000 7950.0000 Cyclopentolate 367.0000 330.0000 1630.0000 2050.0000 Ethacrynic acid 335.0000 302.0000 1100.0000 1390.0000 Clidinium 339.0000 305.0000 1330.0000 1670.0000 5-Hydroxymethyl tolterodine 497.0000 446.0000 687.0000 865.0000 Cinnarizine 165.0000 149.0000 1300.0000 1630.0000 Flunarizine 607.0000 546.0000 1160.0000 1460.0000 Dimenhydrinate 124.0000 111.0000 302.0000 380.0000 Terfenadine 0.0000 0.0000 188.0000 237.0000 Fluspirilene 3800.0000 3420.0000 13400.0000 16900.0000 Haloperidol 1,2,3,6-tetrahydropyridine 456.0000 410.0000 2260.0000 2840.0000 O-Desmethylverapamil (D-702) 315.0000 283.0000 1520.0000 1910.0000 Verapamil 0.0000 0.0000 1360.0000 1710.0000 Glisoxepide 1430.0000 1290.0000 10500.0000 13200.0000 N-desmethylimatinib 698.0000 627.0000 1630.0000 2060.0000 Alvimopan 3770.0000 3390.0000 14900.0000 18800.0000 Pivmecillinam 279.0000 251.0000 498.0000 627.0000 1-Methylhistidine 0.0000 0.0000 118.0000 149.0000 Anserine 225.0000 202.0000 786.0000 989.0000 L-Histidine 0.0000 0.0000 287.0000 361.0000 L-Lysine 547.0000 492.0000 1300.0000 1640.0000 Proline betaine 535.0000 481.0000 1230.0000 1550.0000 Ranolazine 331.0000 298.0000 424.0000 533.0000 L-Octanoylcarnitine 11400.0000 10300.0000 32400.0000 40800.0000 9-Decenoylcarnitine 166000.0000 149000.0000 1030000.0000 1290000.0000 Butyrylcarnitine 2960.0000 2660.0000 3520.0000 4430.0000 2-Methylbutyroylcarnitine 4040.0000 3630.0000 3370.0000 4240.0000 Methyl 4,8-decadienoate 2250.0000 2020.0000 2630.0000 3310.0000 L-Hexanoylcarnitine 1620.0000 1450.0000 1090.0000 1380.0000 Decanoylcarnitine 13700.0000 12300.0000 68900.0000 86800.0000 3-Hydroxy-cis-5-tetradecenoylcarnitine 1990.0000 1790.0000 7970.0000 10000.0000 2-Propyl-2,4-pentadienoic acid 2560.0000 2300.0000 4200.0000 5290.0000 Azelaic acid 4080.0000 3670.0000 3030.0000 3810.0000 Caprylic0Octanoic acid 3720.0000 3350.0000 26200.0000 33000.0000 2,3-Methyleneglutaric acid 188.0000 169.0000 1070.0000 1340.0000 2-Octenedioic acid 515.0000 463.0000 1760.0000 2220.0000 Traumatic acid 259.0000 233.0000 488.0000 614.0000 3-Hydroxytetradecanedioic acid 1240.0000 1110.0000 3950.0000 4970.0000 Docosahexaenoic acid 1470.0000 1320.0000 10600.0000 13300.0000 Prostaglandin E2 1580.0000 1420.0000 8480.0000 10700.0000 15-Deoxy-d-12,14-PGJ2 874.0000 786.0000 3280.0000 4120.0000 15(S)-HETE 230.0000 206.0000 1020.0000 1280.0000 Leukotriene B4 1100.0000 992.0000 4280.0000 5390.0000 Prostaglandin F2a 935.0000 841.0000 3600.0000 4530.0000 Delta-12-Prostaglandin J2 1290.0000 1160.0000 4020.0000 5060.0000 2,3-Dinor-6-keto-prostaglandin F1 a 350.0000 314.0000 1740.0000 2190.0000 2,3-Dinor-TXB2 3980.0000 3580.0000 24900.0000 31300.0000 5a-Tetrahydrocortisol 2520.0000 2270.0000 7130.0000 8970.0000 Tetrahydrocortisone0Urocortisone 6180.0000 5550.0000 17000.0000 21400.0000 Aldosterone 2360.0000 2120.0000 6130.0000 7720.0000 16α-hydroxyprednisolone 625.0000 562.0000 1860.0000 2340.0000 6beta-hydroxybudesonide 4760.0000 4270.0000 14300.0000 18000.0000 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 3370.0000 3030.0000 8080.0000 10200.0000 Cortolone-3-glucuronide 15600.0000 14000.0000 36300.0000 45700.0000 Androsterone glucuronide 972.0000 874.0000 1980.0000 2490.0000 Deoxycholic acid 3-glucuronide 547.0000 492.0000 993.0000 1250.0000 17-Hydroxyprogesterone 1560.0000 1400.0000 5080.0000 6390.0000 16-a-Hydroxypregnenolone 541.0000 486.0000 1540.0000 1940.0000 15beta-hydroxycyproterone acetate 168.0000 151.0000 1580.0000 1990.0000 Fluocinonide 782.0000 703.0000 1470.0000 1850.0000 Difluprednate 656.0000 590.0000 1480.0000 1870.0000 Androstenedione 1670.0000 1500.0000 8050.0000 10100.0000 Dehydroepiandrosterone 893.0000 803.0000 1770.0000 2230.0000 Mestranol 2270.0000 2040.0000 12100.0000 15300.0000 Levonorgestrel 525.0000 472.0000 2700.0000 3400.0000 17a-Ethynylestradiol 109.0000 97.6000 685.0000 863.0000 Norethindrone 548.0000 492.0000 841.0000 1060.0000 2-Hydroxyestradiol-3-methyl ether 258.0000 232.0000 1020.0000 1290.0000 Estramustine 133.0000 120.0000 236.0000 296.0000 Mifepristone 240.0000 216.0000 789.0000 994.0000 Acetyldigitoxin 302.0000 272.0000 273.0000 343.0000 2,6-Di-tert-butylbenzoquinone 1650.0000 1480.0000 2610.0000 3280.0000 Perillic acid 2980.0000 2680.0000 2510.0000 3150.0000 Thymol 2790.0000 2510.0000 3850.0000 4840.0000 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone 1420.0000 1270.0000 1140.0000 1440.0000 Artemether 774.0000 696.0000 2700.0000 3400.0000 7C-aglycone 398.0000 358.0000 1220.0000 1530.0000 Acitretin 265.0000 238.0000 1660.0000 2090.0000 Retinoyl b-glucuronide 462.0000 415.0000 1570.0000 1980.0000 Vitamin D2 3-glucuronide 105.0000 94.5000 169.0000 212.0000 Terazosin 2630.0000 2360.0000 4610.0000 5800.0000 Buspirone N-oxide 958.0000 861.0000 3080.0000 3880.0000 Antrafenine 189.0000 170.0000 291.0000 366.0000 Azlocillin 7820.0000 7030.0000 14900.0000 18800.0000 Nizatidine 434.0000 390.0000 412.0000 518.0000 Candesartan 0.0000 0.0000 392.0000 494.0000 SR 494980MC-207,110 282.0000 253.0000 1420.0000 1790.0000 Creatinine 255.0000 229.0000 623.0000 785.0000 Imiquimod 1450.0000 1300.0000 6330.0000 7970.0000 Chloroquine 373.0000 336.0000 432.0000 544.0000 Dibucaine0cinchocaine 210.0000 189.0000 456.0000 574.0000 D-Urobilinogen 2480.0000 2230.0000 18600.0000 23400.0000 2-pentylfuran 2280.0000 2050.0000 1670.0000 2100.0000 Linalyl oxide 4800.0000 4320.0000 5290.0000 6650.0000 Thiabendazole 658.0000 592.0000 1050.0000 1320.0000 N1-Methyl-2-pyridone-5-carboxamide 354.0000 319.0000 877.0000 1100.0000 Meperidine 0.0000 0.0000 302.0000 381.0000 Levocabastine 481.0000 432.0000 1500.0000 1890.0000 Hydralazine 151.0000 135.0000 305.0000 384.0000 Alosetron 1470.0000 1320.0000 8090.0000 10200.0000 Erlotinib 847.0000 761.0000 2840.0000 3580.0000 Carvedilol 1360.0000 1220.0000 3990.0000 5030.0000 Trimipramine 167.0000 150.0000 225.0000 283.0000 2-Hydroxy-imipramine glucuronide 1580.0000 1420.0000 3880.0000 4880.0000 Nabilone 498.0000 447.0000 1340.0000 1690.0000 Carphenazine 1020.0000 920.0000 3750.0000 4720.0000 (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 366.0000 329.0000 1030.0000 1290.0000 cis-4-Hydroxycyclohexylacetic acid 5640.0000 5070.0000 7150.0000 9000.0000 1,3-Diacetylpropane 1760.0000 1580.0000 4700.0000 5910.0000 2-Methyl-4-heptanone 1320.0000 1180.0000 1150.0000 1450.0000 12-Hydroxynevirapine glucuronide 2300.0000 2070.0000 6210.0000 7820.0000 NNAL-N-glucuronide 482.0000 433.0000 1420.0000 1780.0000 D-Glucose 0.0000 0.0000 1470.0000 1850.0000 Netilmicin 0.0000 0.0000 406.0000 511.0000 Gentamicin 570.0000 512.0000 2250.0000 2830.0000 L-Tyrosine 104.0000 93.9000 117.0000 147.0000 Tirofiban 154.0000 138.0000 158.0000 199.0000 Umbelliferone 1420.0000 1280.0000 2220.0000 2800.0000 Acenocoumarol 310.0000 279.0000 4210.0000 5290.0000 Ellagic acid 303.0000 272.0000 773.0000 973.0000 Ixabepilone 186.0000 167.0000 724.0000 911.0000 Dityrosine 1320.0000 1190.0000 2690.0000 3380.0000 Pimelylcarnitine 1180.0000 1060.0000 304.0000 383.0000 Desmosine 1380.0000 1240.0000 5140.0000 6480.0000 Succinylacetone 2510.0000 2250.0000 7240.0000 9110.0000 2-Octenoylcarnitine 56200.0000 50600.0000 526000.0000 663000.0000 2-Hydroxycaproic acid 1080.0000 974.0000 2040.0000 2570.0000 4-Hydroxynonenal 2250.0000 2020.0000 4930.0000 6210.0000 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 567.0000 510.0000 2580.0000 3250.0000 Palmitoyl glucuronide 123.0000 110.0000 679.0000 854.0000 Megestrol 373.0000 335.0000 1550.0000 1950.0000 PC(o-18:2(9Z,12Z)024:0) 2260.0000 2040.0000 3520.0000 4430.0000 Linoleic acid 103.0000 92.3000 628.0000 790.0000 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide 160.0000 144.0000 374.0000 471.0000 Deoxydihydro-artemisinin 1710.0000 1540.0000 6350.0000 8000.0000 Deoxyartemsinin 804.0000 723.0000 1730.0000 2170.0000 Alizapride 591.0000 532.0000 1300.0000 1640.0000 1-Methyl-4-nitroimidazole 128.0000 115.0000 0.0000 207.0000 12-Hydroxynevirapine 2200.0000 1980.0000 0.0000 3790.0000 Nevirapine 1670.0000 1500.0000 4390.0000 5520.0000 Dipyridamole 180.0000 162.0000 322.0000 405.0000 Dihydroisomorphine-3-glucuronide 7950.0000 7150.0000 0.0000 70700.0000 Caffeine 158.0000 142.0000 195.0000 246.0000 Quinine 178.0000 160.0000 443.0000 557.0000 Cabergoline 168.0000 151.0000 0.0000 781.0000 1-Methyladenosine 2280.0000 2050.0000 2690.0000 3390.0000 Tafluprost free acid 1730.0000 1550.0000 5260.0000 6620.0000 Piperitone 823.0000 740.0000 0.0000 562.0000 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate 5410.0000 4860.0000 5980.0000 7520.0000 4-ene-Valproic acid 5290.0000 4760.0000 7860.0000 9890.0000 Phosphoramide mustard 2320.0000 2090.0000 5040.0000 6350.0000 3-Dechloroethylifosfamide 0.0000 0.0000 255.0000 321.0000 b-Dihydrotetrabenazine 266.0000 239.0000 1070.0000 1350.0000 8-Hydroxycarvedilol 211.0000 189.0000 279.0000 352.0000 CD 1790 0.0000 0.0000 152.0000 191.0000 AFN911 594.0000 534.0000 1270.0000 1590.0000 Methylergonovine 4370.0000 3930.0000 12800.0000 16100.0000 PC(14:00P-18:1(11Z)) 686.0000 617.0000 0.0000 3240.0000 metabolite_name retention index quantified m/z PubChem ID KEGG ID Nadolol Dipivefrin Mepyramine Procyclidine Bepridil Diisobutyl phthalate Phthalic acid 1017 C01606 4-Hydroxypropofol Propofol 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone Homovanillic acid 1738 C05582 Edrophonium Trimethoprim Cyclopentolate Ethacrynic acid Clidinium 5-Hydroxymethyl tolterodine Cinnarizine Flunarizine Dimenhydrinate Terfenadine Fluspirilene Haloperidol 1,2,3,6-tetrahydropyridine O-Desmethylverapamil (D-702) Verapamil 2520 C07188 Glisoxepide N-desmethylimatinib Alvimopan Pivmecillinam 1-Methylhistidine 7020397 Anserine 112072 C01262 L-Histidine 6274 C00135 L-Lysine 5962 C00047 Proline betaine 115244 C10172 Ranolazine L-Octanoylcarnitine 11953814 C02838 9-Decenoylcarnitine 53481651 Butyrylcarnitine 439829 C02862 2-Methylbutyroylcarnitine 6426901 Methyl 4,8-decadienoate L-Hexanoylcarnitine 3246938 Decanoylcarnitine 10245190 3-Hydroxy-cis-5-tetradecenoylcarnitine 53481679 2-Propyl-2,4-pentadienoic acid Azelaic acid 19347555 C08261 Caprylic0Octanoic acid 379 C06423 2,3-Methyleneglutaric acid 2-Octenedioic acid 6079438 Traumatic acid 5283028 C16308 3-Hydroxytetradecanedioic acid 20848956 Docosahexaenoic acid 445580 C06429 Prostaglandin E2 5280360 C00584 15-Deoxy-d-12,14-PGJ2 5311211 C14717 15(S)-HETE 5280724 C04742 Leukotriene B4 5280492 C02165 Prostaglandin F2a 5283078 Delta-12-Prostaglandin J2 5280885 C05958 2,3-Dinor-6-keto-prostaglandin F1 a 53477747 2,3-Dinor-TXB2 5283138 5a-Tetrahydrocortisol 92748 Tetrahydrocortisone0Urocortisone 12444617 Aldosterone 24758425 16α-hydroxyprednisolone 6beta-hydroxybudesonide (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 53477752 Cortolone-3-glucuronide 53480447 Androsterone glucuronide 114833 C11135 Deoxycholic acid 3-glucuronide 53477755 17-Hydroxyprogesterone 6238 C01176 16-a-Hydroxypregnenolone 6452574 15beta-hydroxycyproterone acetate Fluocinonide Difluprednate Androstenedione 6128 C00280 Dehydroepiandrosterone 9860744 Mestranol Levonorgestrel 17a-Ethynylestradiol 5991 C07534 Norethindrone 2-Hydroxyestradiol-3-methyl ether 13267935 Estramustine Mifepristone Acetyldigitoxin 2,6-Di-tert-butylbenzoquinone Perillic acid 1256 C11924 Thymol 6989 C09908 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone Artemether 7C-aglycone 20348793 Acitretin Retinoyl b-glucuronide Vitamin D2 3-glucuronide 6443809 Terazosin Buspirone N-oxide Antrafenine Azlocillin Nizatidine Candesartan SR 494980MC-207,110 Creatinine 588 C00791 Imiquimod Chloroquine Dibucaine0cinchocaine D-Urobilinogen 440784 C05791 2-pentylfuran Linalyl oxide Thiabendazole N1-Methyl-2-pyridone-5-carboxamide 69698 C05842 Meperidine Levocabastine Hydralazine Alosetron Erlotinib Carvedilol Trimipramine 2-Hydroxy-imipramine glucuronide Nabilone Carphenazine (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine cis-4-Hydroxycyclohexylacetic acid 12702257 1,3-Diacetylpropane 2-Methyl-4-heptanone 12-Hydroxynevirapine glucuronide NNAL-N-glucuronide D-Glucose 5793 C00031 Netilmicin Gentamicin L-Tyrosine 6057 C00082 Tirofiban Umbelliferone Acenocoumarol Ellagic acid 5281855 C10788 Ixabepilone Dityrosine 53477799 Pimelylcarnitine 53481675 Desmosine 53477704 Succinylacetone 5312 2-Octenoylcarnitine 53481667 2-Hydroxycaproic acid 99824 4-Hydroxynonenal 5283344 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide Palmitoyl glucuronide 161223 Megestrol PC(o-18:2(9Z,12Z)024:0) 53481741 Linoleic acid 5280450 C01595 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide Deoxydihydro-artemisinin Deoxyartemsinin Alizapride 1-Methyl-4-nitroimidazole 12-Hydroxynevirapine Nevirapine Dipyridamole Dihydroisomorphine-3-glucuronide Caffeine 2519 C07481 Quinine Cabergoline 1-Methyladenosine Tafluprost free acid Piperitone 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate 4-ene-Valproic acid Phosphoramide mustard 3-Dechloroethylifosfamide b-Dihydrotetrabenazine 8-Hydroxycarvedilol CD 1790 AFN911 Methylergonovine PC(14:00P-18:1(11Z)) 53478619