Data for ST002447
| Metabolite structure | All data | F1 | F2 |
|---|---|---|---|
| 1,11-Undecanedicarboxylic acid | 3918.67 | 771.33 | |
| 11a-Hydroxyprogesterone | 1658.67 | 4436.67 | |
| 11-Dehydrocorticosterone | - | 350.00 | |
| 12-Hydroxydodecanoic acid | 650.00 | 8695.33 | |
| 1,3,5-Trimethoxybenzene | 303423.33 | 83421.33 | |
| 1,3,7-Trimethyluric acid | 465.33 | 950.67 | |
| 1,3-Dimethyluracil | - | - | |
| 1,3-Dimethyluric acid | 83850.00 | - | |
| 17a-Ethynylestradiol | 1990.67 | 732.00 | |
| 17-Epiestriol | 689.33 | 263.00 | |
| 17-Hydroxyprogesterone | 1268.00 | 1032.67 | |
| 1-Butanol | 17862.67 | 16924.00 | |
| 1-Methyladenosine | 1295.33 | 298.00 | |
| 1-Methylhistidine | 1390.00 | 796.67 | |
| 1-Methylnicotinamide | - | - | |
| 2,3-Diaminopropionic acid | 219112.67 | 6150.00 | |
| 2,5-Furandicarboxylic acid | 740.00 | 734.67 | |
| 2-Aminobenzoic acid | 5266.67 | 224.67 | |
| 2-Furoic acid | 784.00 | 1381.33 | |
| 2-Hydroxy-3-methylbutyric acid | 5072.00 | 4450.67 | |
| 2-Hydroxyadenine | 2959.33 | 748.00 | |
| 2-Hydroxybutyric acid | 3980.67 | 4028.00 | |
| 2-Hydroxycaproic acid | 359.00 | 2614.67 | |
| 2-Hydroxyphenethylamine | 183336.67 | - | |
| 2-Isopropylmalic acid | 4691.33 | 2180.00 | |
| 2-Methyl-4-nitroimidazole | 293.33 | 89153.33 | |
| 2-Octenoic acid | - | 16237.33 | |
| 2-Phenylaminoadenosine | 200.00 | - | |
| 2-Phenylglycine | 769.33 | - | |
| 2-Pyrrolidinone | 951.33 | 217.33 | |
| 3,4,5-Trimethoxycinnamic acid | 520.00 | 4006.67 | |
| 3,4-Dihydroxyphenylglycol | 328.00 | 6206.67 | |
| 3,5-Dimethoxyphenol | 2088.00 | 115.00 | |
| 3-Hydroxymethylglutaric acid | - | 1474.00 | |
| 3-Indolepropionic acid | 18660.67 | - | |
| 3-Methoxyphenylacetic acid | 6198.67 | 4329.33 | |
| 3-Methyl-2-oxovaleric acid | 460.00 | 2536.00 | |
| 3-Methyladipic acid | - | 972.00 | |
| 3-Methylindole | 71307.33 | 3058.00 | |
| 3-Nitrotyrosine | 1885.33 | 203.00 | |
| 3-Phenoxypropionic acid | 39658.67 | 509.00 | |
| 4,5-Dihydroorotic acid | 13902.00 | 2320.00 | |
| 4-Aminohippuric acid | 264.00 | 1315.00 | |
| 4-Aminophenol | 2361.33 | 11861.33 | |
| 4-Chlorotestosterone-17-acetate | 11025.33 | 1940.00 | |
| 4-Hydroxycyclohexylcarboxylic acid | - | 140.00 | |
| 5-Dodecenoic acid | 6833.33 | 6201.33 | |
| 5-Hydroxyindoleacetic acid | 7126.67 | 2108.00 | |
| 5-Hydroxy-L-tryptophan | - | 4804.00 | |
| 5-Hydroxytryptophol | 221840.67 | 14178.67 | |
| 5-Methoxytryptamine | 6255.33 | 2468.67 | |
| 5-Methoxytryptophan | 12288.00 | 2314.00 | |
| 5-Methoxytryptophol | 5416.00 | 604.67 | |
| 5^-Methylthioadenosine | 718.00 | 5054.00 | |
| 5-Phenylvaleric acid | 2052.00 | 1135.33 | |
| 6-Dimethylaminopurine | 59135.33 | 64090.67 | |
| 6-Methyladenine | 1134.00 | 1487.33 | |
| 6-Phosphogluconic acid | 238.00 | 792.67 | |
| 7-Hydroxymemantine | 80.00 | 150.00 | |
| 7-Methylguanosine | 26468.00 | 694.00 | |
| Acetaminophen | 968.67 | 38035.33 | |
| Acetic acid | 132268.00 | 132954.00 | |
| Acetylcysteine | 386.00 | 496.00 | |
| Acrylamide | 627.00 | 542.00 | |
| Adenine | 3161.33 | 7651.33 | |
| Allantoic acid | 12320.00 | 4432.67 | |
| Alloxan | 2707.33 | 2989.33 | |
| Allyl isothiocyanate | - | 7803.33 | |
| Alpha-Aspartyl-lysine | 4632.00 | 208.00 | |
| Alpha-ketoisovaleric acid | 7282.00 | 391.33 | |
| Alpha-N-phenylacetyl-L-glutamine | 80189.33 | 66131.33 | |
| Alpha-Terpineol | 2551.33 | 172.00 | |
| Ambroxol | 171.00 | 1718.00 | |
| Aminoadipic acid | 416.00 | 886.00 | |
| Amitriptyline | - | 164.00 | |
| Aniline | - | 2940.00 | |
| Aspartame | 976.00 | - | |
| Asymmetric dimethylarginine | 120.00 | 252.00 | |
| Atropine | - | 2740.67 | |
| Benzaldehyde | 6473.33 | 146.00 | |
| Benzalkonium chloride | 988.67 | 1103.33 | |
| Benzamide | 908.00 | 2969.33 | |
| Benzatropine | - | - | |
| Benzene | 1552.00 | 1027.00 | |
| Benzenebutanoic acid | 2014.67 | 176.00 | |
| Benzocaine | 51818.00 | 1314.67 | |
| Benzoic acid | 666.00 | 566.67 | |
| Benzylnicotinate | 24124.00 | 161.00 | |
| Benzylpenicillin | 2849.33 | 710.67 | |
| Betaine | 925.33 | 7657.33 | |
| Betamethasone dipropionate | 266.00 | 1794.67 | |
| Bezafibrate | 1601.33 | 270.00 | |
| Bufexamac | 576.00 | 446.67 | |
| Buflomedil | 216.00 | 172.00 | |
| Butanone | 3567.33 | 2829.33 | |
| Butyl hydroxyanisole | 1109.33 | 683.33 | |
| Butylscopolamine | 30968.67 | 26256.00 | |
| Caffeine | 4170.00 | 4950.67 | |
| Capsaicin | 416.67 | 2061.33 | |
| Captopril | 1596.00 | 1260.00 | |
| Carbamazepin | 238319.33 | 396.00 | |
| Carbidopa | - | - | |
| Chinine | 1470.67 | 382.67 | |
| Chlorpheniramine | 628.67 | 750.00 | |
| Cimetidin | - | - | |
| Cinchocaine | 166.00 | 130.00 | |
| Cinnamaldehyde | 2645.33 | 740.00 | |
| Cinnamic acid | 594.67 | 4550.67 | |
| Cinnarizine | - | 1280.00 | |
| Cis-Aconitic acid | 1638.00 | 2326.00 | |
| Cis,cis-Muconic acid | 276.00 | 1900.00 | |
| Citramalic acid | 1296.00 | 1528.67 | |
| Citric acid | - | 835.33 | |
| Citrulline | 705.33 | 198.00 | |
| Clenbuterol | 152.00 | 358.00 | |
| Clomipramine | 2430.67 | - | |
| Cloprostenol | - | 384.00 | |
| Colchicine | 1453.33 | 1462.00 | |
| Creatinine | - | 184.00 | |
| Cyclohexanone | 1944.67 | 38528.00 | |
| Cysteamine | 23233.33 | 138.67 | |
| Cytidine | 29152.00 | - | |
| Cytidine monophosphate | - | 1224.67 | |
| Daidzein | - | 1740.00 | |
| D-Arabitol | - | 501.00 | |
| Dehydroascorbic acid | 900.67 | 932.00 | |
| Deoxyadenosine | 34764.67 | 8488.67 | |
| Deoxycholic acid glycine conjugate | 1016.67 | 2007.00 | |
| Deoxycytidine | 839.33 | 1032.67 | |
| Deoxyguanosine | 212.00 | 1922.00 | |
| Deoxyinosine | 55612.00 | 254.00 | |
| Deoxyuridine | 152.00 | 12717.33 | |
| Dequalinium chloride | 3073.33 | 4585.33 | |
| Dextromethorphan | - | 6106.67 | |
| D-Glucurono-6,3-lactone | 564.67 | 1110.67 | |
| Diacetyl | 1124.67 | 725.33 | |
| Diltiazem | 30129.33 | - | |
| Diphenhydramine | 3696.00 | 61817.33 | |
| DL-2-aminooctanoic acid | 334.67 | 296.00 | |
| DL-a-glycerophosphate | 4954.00 | 5530.67 | |
| DL-Homocystine | - | 3276.67 | |
| Dosulepin | 880.00 | 2030.67 | |
| Dropropizine | - | - | |
| D-Serine | 908.00 | 236.00 | |
| Elaidic acid | 70296.00 | 95899.33 | |
| Enalapril | 20619.33 | 1965.33 | |
| Erythrose | 1925.33 | 3214.67 | |
| Estradiol | 3016.00 | 2567.33 | |
| Estrone | 96087.33 | - | |
| Ethambutol | 3272.00 | 3285.33 | |
| Fluoxetine | 2667.00 | 262.00 | |
| Galactonic acid | 1218.67 | 2576.67 | |
| Gamma-terpinene | 619.33 | 8846.67 | |
| Garamycin | 1850.00 | 629.33 | |
| Gluconolactone | 24514.67 | 14015.33 | |
| Glucosamine | - | 286.00 | |
| Glutathione | 96.00 | - | |
| Glycerol | - | 478.00 | |
| Glycerophosphocholine | - | 2544.00 | |
| Glycine | - | 252.00 | |
| Glycyl-L-leucine | - | - | |
| Glycylproline | 5050.67 | 1658.00 | |
| Guaifenesin | 7576.67 | 1716.67 | |
| Guanidoacetic acid | 4220.00 | - | |
| Guanine | 11672.67 | 12266.67 | |
| Hematoporphyrin IX | - | - | |
| Heptadecanoic acid | 1218.67 | 1180.00 | |
| Hippuric acid | 219.00 | 1548.00 | |
| Homatropine | 7392.00 | 43438.00 | |
| Homocysteine | 598.00 | 1735.33 | |
| Homoveratric acid | - | 88962.00 | |
| Hydroxykynurenine | - | - | |
| Hyodeoxycholic acid | 6179.33 | 47702.00 | |
| Hypoxanthine | - | 1993.33 | |
| Indole | 8762.00 | 7616.00 | |
| Indole-3-carbinol | 671276.00 | 10048.00 | |
| Indole-3-carboxylic acid | 1564.00 | 3005.33 | |
| Indoleacrylic acid | 2977.00 | 12307.33 | |
| Inosine | 780.00 | 5990.67 | |
| Isobutyric acid | 54085.33 | 41801.33 | |
| Isocitric acid | 3322.00 | 4759.33 | |
| Isoferulic acid | 2897.33 | 6702.67 | |
| Isoguanine | 2573.33 | 2612.00 | |
| Isopropyl alcohol | 971.33 | 865.00 | |
| Iso-Valeraldehyde | 495.33 | 409.33 | |
| Isovalerylcarnitine | 7637.33 | 2010.67 | |
| Isoxanthopterin | 13951.33 | - | |
| Ketamine | 3401.33 | 372.00 | |
| Kynurenic acid | 246.00 | 3041.33 | |
| L-Acetylcarnitine | 11868.67 | 27040.67 | |
| Lansoprazole | - | 336.00 | |
| L-Arginine | 278.00 | 306.00 | |
| L-Aspartyl-L-phenylalanine | 5624.00 | 4665.33 | |
| L-Carnitine | - | 455.00 | |
| L-Dopa | - | 498.67 | |
| Levofloxacin | 308.00 | 1408.00 | |
| L-Glutamic acid | 1590.00 | 3434.00 | |
| L-Glutamine | 3220.00 | 1064.00 | |
| L-Histidine | - | 174.67 | |
| L-Homocystine | - | 14568.67 | |
| Linoleic acid | 5596.67 | 5502.67 | |
| Lipoamide | 6325.33 | 1296.00 | |
| L-Kynurenine | 238.00 | 214.00 | |
| L-Lysine | - | 214.00 | |
| L-Malic acid | 1309.00 | 874.00 | |
| L-Methionine | - | - | |
| L(-)-Nicotine pestanal | 792.00 | 1900.00 | |
| L-Norleucine | - | 573.33 | |
| Lovastatin | 925.33 | 811.33 | |
| L-Phenylalanine | 4560.00 | 55533.33 | |
| L-Proline | 163.33 | 1434.67 | |
| L-Tryptophan | 1442.00 | 7811.33 | |
| L-Valine | 361.00 | 564.00 | |
| m-Aminobenzoic acid | 588.67 | 130.00 | |
| m-Coumaric acid | - | 1723.33 | |
| Medroxyprogesterone | 1401.33 | 1326.00 | |
| Melatonin | 3035.33 | 48613.33 | |
| Memantine | 1951.33 | 864.00 | |
| Mepivacain | 13108.00 | 4426.67 | |
| Mesterolone | - | 1504.00 | |
| Mestranole | - | - | |
| Methionine sulfoxide | - | 1256.00 | |
| Methylcysteine | 1005.33 | 2910.00 | |
| Methylhippuric acid | 10642.67 | 10840.00 | |
| Methylprednisolone succinate | - | 1444.00 | |
| Methyl propenyl ketone | 380.00 | 306.67 | |
| Methyltestosterone | 3017.33 | 633.00 | |
| Metoclopramide | 1369.33 | - | |
| Mevalonic acid | 7732.67 | 1808.67 | |
| Mifepristone | 687.00 | 1276.67 | |
| N-Acetylglutamic acid | 2971.00 | 682.00 | |
| N-Acetyllactosamine | - | - | |
| N-Acetyl-L-phenylalanine | 1520.67 | 1159.33 | |
| N-Acetyl-L-tyrosine | 599.00 | 39085.33 | |
| N-Acetylputrescine | 1295.33 | 195.33 | |
| N-Acetylserotonin | 5024.67 | 1518.00 | |
| NADH | 1534.00 | 1632.67 | |
| Nalidixid acid | 5614.00 | 1820.00 | |
| Naphazoline | - | - | |
| Naproxen | 1293.33 | 855.33 | |
| Naringenin | 1180.00 | 10117.33 | |
| Neopterin | 102999.33 | 230.00 | |
| Neostigmin | 3399.33 | - | |
| N-Formyl-L-methionine | 1552.00 | 12971.33 | |
| Niacinamide | - | 9572.67 | |
| Nicotinic acid diethylamide | - | 221.33 | |
| Nifedipine | 7655.33 | 2290.67 | |
| N-Methylnicotinamide | - | 206.00 | |
| N,N-Dimethylaniline | 26848.67 | 1258.00 | |
| N,N-Dimethylformamide | 5224.67 | 116683.33 | |
| Norepinephrine | 4458.67 | 320.00 | |
| Norfenefrine | 387911.33 | - | |
| Normetanephrine | 2728.00 | - | |
| Nortriptyline | - | - | |
| Nutriacholic acid | 26950.67 | 40302.00 | |
| Octadecanedioic acid | 6214.67 | 6826.67 | |
| Omeprazole | 47465.33 | - | |
| Orotic acid | 45918.00 | 7114.00 | |
| o-Tyrosine | - | 1978.67 | |
| Oxalacetic acid | 420.67 | 510.00 | |
| Oxoglutaric acid | 4272.00 | 248.00 | |
| Oxybuprocaine | 11561.33 | 4569.33 | |
| Pantothenic acid | 1060.67 | 1860.00 | |
| Pararosaniline | - | 7668.67 | |
| Paraxanthine | 376.00 | 335.00 | |
| Paromomycin | 1005.33 | 1900.67 | |
| PC(16:0/16:0) | 3586.00 | - | |
| PC(18:1(9Z)/18:1(9Z)) | 1997.00 | 108.00 | |
| Pentadecanoic acid | 731.33 | 771.33 | |
| Pentobarbital | 3744.00 | 2850.00 | |
| Perillic acid | 47108.67 | 30510.00 | |
| Perillyl alcohol | 4674.00 | 33916.67 | |
| Phenacetin | 9919.33 | 174.00 | |
| Phenol | 230.00 | 350.00 | |
| Phenoxyethanol | 53092.00 | 140.00 | |
| Phenylacetaldehyde | 3912.00 | 2151.33 | |
| Phenylacetic acid | 14748.00 | 1750.67 | |
| Phenylacetylglycine | 31922.67 | 333134.00 | |
| Phenylbutazone | 40788.00 | - | |
| Phenytoin | 1803.33 | 442.00 | |
| Phosphonoacetate | 2598.67 | 1463.33 | |
| Phosphoric acid | 328976.00 | 200717.33 | |
| Phosphorylcholine | - | 588.67 | |
| p-Hydroxyphenylacetic acid | 536.00 | 3786.00 | |
| Picolinic acid | 482.00 | 4196.67 | |
| Pilocarpine | - | 1436.67 | |
| Pipecolic acid | 145122.00 | 42335.33 | |
| Praziquantel | 1057.33 | 413.33 | |
| Prazosin | 1042.00 | 493.33 | |
| Prilocaine | 32179.33 | - | |
| Propanal | 9442.67 | 1510.00 | |
| Propionic acid | 899.33 | 654.00 | |
| Propranolol | 8456.00 | 60695.33 | |
| Protocatechuic acid | 29938.67 | 12965.00 | |
| Pyrantel | 1217.33 | 1343.33 | |
| Pyridine | 17919.33 | 18964.67 | |
| Pyridoxal | 415.33 | 4186.00 | |
| Pyridoxal 5^-phosphate | 7140.00 | 3488.00 | |
| Pyridoxamine | 10650.67 | 5652.00 | |
| Pyrimidine | - | 1394.00 | |
| Pyrocatechol | 190.00 | 3856.67 | |
| Pyroglutamic acid | 110.00 | 2990.67 | |
| Pyruvaldehyde | 834.00 | 4170.00 | |
| Quinaldic acid | 5990.00 | 180.00 | |
| Quinic acid | 1397.33 | 968.00 | |
| Rhamnose | 1339.33 | 963.33 | |
| Ribavirin | 12438.67 | 2089.33 | |
| Riboflavin | 10430.67 | 5536.67 | |
| Ribothymidine | - | - | |
| Salbutamol | 228.00 | 248.00 | |
| Salicin | 6735.33 | 3614.00 | |
| Scopolamine | 2490.00 | - | |
| Sebacic acid | - | - | |
| Sedoheptulose | - | 1631.33 | |
| Selegiline | 1431.33 | 715.33 | |
| Sepiapterin | 9388.00 | - | |
| Serotonin | 1469.33 | 110.00 | |
| Sisomicin | 2730.67 | 1386.67 | |
| Sorbic acid | 642.67 | 2414.00 | |
| Sorbitol | 592.00 | 5639.33 | |
| Spectinomycin | - | 1229.33 | |
| Sphinganine | 5382.00 | 4578.00 | |
| Sphingosine | 6813.33 | 7534.67 | |
| Succinic acid | 212.00 | - | |
| Succinylacetone | 18528.67 | 18875.33 | |
| Sulfamethoxazole | 1196.67 | 260.00 | |
| Sulfamethoxypyridazine | 154.00 | 52886.67 | |
| Sulfaphenazole | 1361.33 | 1946.00 | |
| Sulfite | 74894.67 | 16492.67 | |
| Tamoxifen | 2738.67 | 762.67 | |
| Tartaric acid | 672.00 | - | |
| Taurocholic acid | - | - | |
| Terbutaline | 310.00 | - | |
| Terephthalic acid | 298.00 | 217.33 | |
| Tetracaine | - | - | |
| Tetrahydrozoline | 11374.67 | - | |
| Thiamine | 23000.67 | - | |
| Thymidine | 33054.67 | 14045.33 | |
| Thymine | 1282.67 | 10890.67 | |
| Timolol | 2071.33 | 1349.33 | |
| Trans-Ferulic acid | 1466.67 | 49807.33 | |
| Traumatic acid | 1684.67 | 10072.00 | |
| Trehalose | 902.00 | 534.00 | |
| Triethylamine | 186.00 | 948.67 | |
| Trimethoprim | 11074.00 | 2753.33 | |
| Trimethylamine | 11262.00 | 1293.33 | |
| Trimethylamine N-oxide | - | 10030.67 | |
| Triprolidine | 676.00 | 544.00 | |
| Tryptamine | 1276.00 | 2757.33 | |
| Tryptophanol | 659550.67 | 69682.00 | |
| Tulobuterol | - | 958.00 | |
| Umbelliferone | 286.00 | 1878.67 | |
| Undecanedioic acid | - | - | |
| Ureidopropionic acid | 4516.00 | 8662.67 | |
| Uric acid | - | 948.67 | |
| Uridine | 43458.67 | 16232.67 | |
| Uridine diphosphate-N-acetylglucosamine | 1944.00 | 1872.00 | |
| Urocanic acid | 1236.00 | 9108.67 | |
| Valeric acid | 463.33 | 494.67 | |
| Valproic acid | 242.00 | - | |
| Xanthosine | - | 3727.33 | |
| Xanthurenic acid | - | 58703.33 | |
| Xylazine | 699.00 | 2420.67 |
Factors:
| F1 | Group:CP27 |
| F2 | Group:CP36 |
