Data for ST003356
| Metabolite structure | All data | F1 | F2 | F3 | F4 |
|---|---|---|---|---|---|
| 1_1-Methylnicotinamide-d3 | 527307066.67 | 375086917.33 | 546771280.00 | 348928896.00 | |
| 1,3-Cyclohexanedione | 2537728.33 | 2991275.25 | 1827975.00 | 1382518.67 | |
| 1,7-Dimethyluric acid | 17481561.83 | 20653425.08 | 36511330.00 | 25286624.67 | |
| 1,7-Dimethylxanthine | 3921859.00 | 6500886.50 | 12227521.00 | 7605791.67 | |
| 1_Acetylcarnitine_d3 | 789415824.00 | 514258378.67 | 678594152.00 | 536553504.00 | |
| 1_Alanine_d3 | 43099178.33 | 39257584.00 | 40804378.00 | 36438582.67 | |
| 1_Arginine_d7 | 1834394.67 | 1734334.67 | 1519723.00 | 2105035.67 | |
| 1_Carnitine_d3 | 291114973.33 | 143182011.33 | 192588580.00 | 115062749.33 | |
| 1_Choline_d9 | 210641848.00 | 140671410.00 | 163737072.00 | 139429658.67 | |
| 1_Creatine_d3 | 2540616.60 | 976795.92 | 1539533.50 | 678191.00 | |
| 1_Creatinine_d3 | 7008977.67 | 3877167.67 | 4195555.50 | 3948970.33 | |
| 1_CUDA iSTD | 113914824.00 | 62026346.42 | 97625200.00 | 63079649.33 | |
| 1_Glutamic Acid_d3 | 12065865.00 | 11760869.00 | 10154941.50 | 12702214.67 | |
| 1_Glutamine_d5 | 45269366.33 | 44433439.00 | 41885958.00 | 42668190.67 | |
| 1^-Hydroxymidazolam .beta.-D-glucuronide | - | 5275018.67 | 58593.00 | 610957.67 | |
| 1_Lysine-d8 | 3135506.83 | 2383147.92 | 2449031.50 | 3205725.67 | |
| 1_Methionine_d8 | 14605859.33 | 18590320.50 | 13816454.00 | 14284660.00 | |
| 1-Methyladenosine | 448362026.67 | 610987458.67 | 478865408.00 | 507295264.00 | |
| 1-Methylguanosine | 46097342.00 | 65993284.00 | 35387920.00 | 45815057.33 | |
| 1-Methylhistamine | 72288975.00 | 70496087.33 | 37133909.00 | 65909157.33 | |
| 1-Methyl-L-histidine | 1383642634.67 | 1915746229.33 | 1426819392.00 | 1715528618.67 | |
| 1-Methylnicotinamide cation | 2080559552.00 | 2367691957.33 | 1588922752.00 | 2180324266.67 | |
| 1-Methyluric acid | 2352362.00 | 4116861.64 | 6850985.00 | 3964948.00 | |
| 1-Methylxanthine | 15167641.50 | 17414297.42 | 30316450.00 | 13198614.33 | |
| 1_Phenylalanine-d8 | 48593094.67 | 43514948.00 | 45382492.00 | 41807702.67 | |
| 1_Serine_d3 | 1463880.83 | 1760199.75 | 1207359.50 | 1427798.00 | |
| 1_TMAO_d9 | 91976269.33 | 67306587.00 | 70308302.00 | 55016013.33 | |
| 1_Tryptophan-d5 | 17801840.33 | 16048015.67 | 14746236.00 | 13869808.67 | |
| 2,2^,2^^-Nitrilotriethanol | 79769952.00 | 98139169.17 | 9843971.50 | 90215976.00 | |
| 2,3,5-Trimethylpyrazine | 3564167.67 | 8539020.67 | 3995826.50 | 5856543.33 | |
| 2-[(4-Aminobenzoyl)amino]acetic acid | 80904164.00 | 91951451.50 | 43178386.00 | 75114474.67 | |
| 2,5,7,8-Tetramethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman | 317929.00 | 2058694.58 | 182083.00 | 1913380.33 | |
| 2,6-Dimethylpyridine | 3545391.20 | 3511116.50 | 1866174.50 | 3065853.33 | |
| 2,6-Xylidine | 266650.17 | 200033.18 | 34483395.00 | 5180059.33 | |
| 2-Acetylpyrazine | 22625968.50 | 14684581.42 | 3677490.00 | 18034571.33 | |
| 2-Aminoethylphosphonic acid | 102601.40 | 419927.27 | 8910.00 | 275523.67 | |
| 2-Aminophenol | 140780733.33 | 65217539.00 | 127791796.00 | 124822469.33 | |
| 2-Butoxypyridine | 16630967.67 | 7085028.83 | 7601741.50 | 11225411.33 | |
| 2-Butyl-3-methylpyrazine | 7666721.83 | 8414831.25 | 3980813.50 | 8791413.33 | |
| 2^-Deoxyadenosine | 2306970.50 | 2143307.91 | 1580035.00 | 1722808.00 | |
| 2-Dimethylamino-6-hydroxypurine | 33230023.33 | 63976315.00 | 39887372.00 | 53075918.67 | |
| 2-Hydroxyibuprofen | 194664.80 | 22814655.75 | 150745.00 | 40202644.00 | |
| 2-Methylbutyryl-L-carnitine | 409747480.00 | 407450886.67 | 260891528.00 | 420801045.33 | |
| 2^-O-Methyladenosine | 664186.50 | 898167.58 | 882111.50 | 639080.67 | |
| 2-Pyridylacetic acid | 4303295.83 | 4667380.17 | 1065412.50 | 3962993.00 | |
| (2R)-3-Hydroxyisovaleroylcarnitine | 88076268.67 | 101508100.33 | 92829920.00 | 107333429.33 | |
| 3-(1-Pyrazolyl)-alanine | 41012586.83 | 8595708.58 | 2506833.00 | 11638567.67 | |
| 3,4-Dimethoxycinnamic acid | 2341010.17 | 3205929.08 | 5419640.00 | 3117951.67 | |
| 3,5-Lutidine | 165334356.83 | 94922899.83 | 109454226.00 | 139028085.33 | |
| 3-Aminophenol | 1794030.50 | 5194880.58 | 4823556.00 | 4965486.67 | |
| (3-Carboxypropyl)trimethylammonium cation | 30372461.33 | 30035002.33 | 26673187.00 | 23790204.67 | |
| 3-Cysteinylacetaminophen | 286474.80 | 147723248.30 | 180836565.00 | 159930650.67 | |
| 3-Hydroxybutyrylcarnitine | 57470157.67 | 135885691.00 | 197136198.00 | 152097568.00 | |
| 3-Hydroxykynurenine | 139951.17 | 1077573.17 | 913020.50 | 727357.33 | |
| 3-Methoxytyramine | 1920160.00 | 3473052.33 | 3772356.00 | 2887638.33 | |
| 3-Methyladenine | 5628095.83 | 2036366.33 | 2388255.50 | 2668874.33 | |
| 3-Methylcytidine | 7357390.00 | 8660553.83 | 7611905.00 | 8075704.67 | |
| 3-Methyl-L-histidine | 1309838357.33 | 1431335162.67 | 1099080416.00 | 1723524352.00 | |
| 3-Methyloxyindole | 381839.00 | 5447290.08 | 1818099.50 | 4414753.33 | |
| 3^-O-Methylcytidine | 22866197.83 | 31753525.00 | 18132795.00 | 26301486.00 | |
| 3-Pyridinemethanol | 2223403.67 | 10718892.17 | 13083001.50 | 18744640.67 | |
| 3-Pyridylacetic acid | 9284019.83 | 7670933.08 | 6582073.00 | 10340673.67 | |
| 3-trans-Hydroxynorcotinine | 353863.50 | 1927041.08 | 314413.50 | 1271343.33 | |
| 3-Ureidopropionic acid | 1959078.50 | 3291770.25 | 1304253.00 | 2930697.67 | |
| 4,6-Diamino-5-formamidopyrimidine | 12883684.67 | 15441075.75 | 7557505.50 | 11979466.33 | |
| 4-Guanidinobutyric acid | 22999152.50 | 66293143.25 | 9279834.50 | 45277057.33 | |
| 4-Hydroxy-6-methyl-2-pyrone | 2033338.50 | 1781341.17 | 1361834.50 | 1041958.33 | |
| 4-Hydroxyhippuric acid | 2446143.17 | 7893702.25 | 2150587.50 | 8231206.33 | |
| 4-Hydroxyomeprazole sulfide | 29512108.20 | 300736.12 | 85892.50 | 1962555.33 | |
| 4-Hydroxyquinoline | 2514797.50 | 3595876.91 | 2204299.50 | 1982490.00 | |
| 4-Imidazoleacetic acid | 136582288.67 | 122130078.67 | 119126764.00 | 124586418.67 | |
| 4-Pyridoxate | 8857684.17 | 154638631.92 | 5249623.00 | 256334789.33 | |
| 5-Acetylamino-6-amino-3-methyluracil | 39664545.67 | 45953128.08 | 54238618.00 | 51229764.00 | |
| 5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide | 6381520.33 | 4980030.00 | 5938443.00 | 5028969.33 | |
| 5-Hydroxyindole | 142972074.67 | 192185183.33 | 163102544.00 | 180023856.00 | |
| 5-Hydroxylysine | 2557887.50 | 3531873.67 | 3644711.00 | 2751294.67 | |
| 5-(Hydroxymethyl)quinolin-8-ol | 28383.00 | 5707619.50 | - | 854695.00 | |
| 5^-Methylthioadenosine | 33482515.33 | 35566224.67 | 28371777.00 | 22367511.33 | |
| 6-Hydroxymelatonin | 1143774.00 | 12589701.50 | 1197770.50 | 10414088.00 | |
| 7,8-Dihydrobiopterin | 5670241.83 | 8629061.33 | 11027334.00 | 11356824.33 | |
| 7,8-Dihydroneopterin | 2216147.20 | 4142466.75 | 3435988.50 | 3818141.33 | |
| 7-Methylguanine | 489024757.33 | 556534045.33 | 469505600.00 | 549902549.33 | |
| 7-Methylguanosine | 486725.67 | 719894.00 | - | 130301.50 | |
| 7-Methyluric acid | 877338.25 | 519858.88 | 600208.00 | 286089.00 | |
| Acetaminophen | 2233441.83 | 47042080.42 | 66473468.00 | 106250061.33 | |
| Acetaminophen sulfate | 1161928.67 | 163482871.33 | 270671633.00 | 442865696.00 | |
| Acetic acid, 2,2^-[oxybis(2,1-ethanediyloxy)]bis- | 4220066.40 | 3077949.00 | 518582.00 | 2582785.33 | |
| Acetyl-carnitine | 1870649877.33 | 2486297208.00 | 2718893696.00 | 3057541290.67 | |
| Acetylcholine cation | 4338395.00 | 10604216.08 | 8296827.00 | 9199018.67 | |
| Actrarit | 4349619.50 | 5646644.73 | 9527787.00 | 4385863.67 | |
| Adenine | 5709113.33 | 6329223.50 | 2859223.00 | 4892836.67 | |
| Adenosine | 3221609.83 | 2478310.00 | 2587308.50 | 2446797.67 | |
| Adenosine 3^,5^-cyclic monophosphate | 614061.00 | 297802.00 | 411377.00 | 77342.67 | |
| Adenosine 3^-monophosphate | 89682.17 | 321955.75 | 77538.50 | 112783.33 | |
| Adipoyl-L-carnitine | 9101181.67 | 18841533.75 | 18941823.50 | 14068629.33 | |
| Ala-Ala | 3837142.50 | 5511795.58 | 3827062.00 | 5090945.00 | |
| Ala-Gln | 3570149.17 | 934916.08 | 804335.50 | 2705238.67 | |
| Alanine | 48224579.33 | 73339406.17 | 44397002.00 | 64042674.67 | |
| Allantoic acid | 2331326.33 | 2753485.92 | 287222.00 | 2544121.33 | |
| Alliin | 1224079.33 | 2503662.58 | 2394209.00 | 2300227.33 | |
| Allopurinol | 292024.50 | 2079683.67 | 291745.00 | 1042200.33 | |
| .alpha.-Hydroxymetoprolol | 367087.60 | 86030279.64 | 282036885.00 | 101078504.00 | |
| .alpha.-L-Asp-Gly | 48172539.33 | 72112176.83 | 41157630.00 | 66640013.33 | |
| Amlodipine | 4560653.00 | 27279182.00 | - | 1981299.67 | |
| Anabasine | 248493.33 | 1371252.38 | 73614.50 | 536263.67 | |
| Androstan-3-ol-17-one 3-glucuronide | 4746366.83 | 4959218.58 | 6533205.50 | 4643630.00 | |
| Arg-Ala | 3336413.17 | 671902.92 | 329329.00 | 1726698.00 | |
| Arg-Gln | 59217.00 | 475770.78 | 18733.00 | 13389.00 | |
| Arg-Glu | 324437.83 | 661795.73 | 111772.00 | 349589.00 | |
| Arg-Gly | 3723294.50 | 4759105.18 | 2515434.00 | 4680443.00 | |
| Arginine | 38500000.00 | 230098634.58 | 25909181.00 | 218060965.33 | |
| Argininosuccinic acid | 5534590.33 | 5952642.33 | 2843600.50 | 4373868.33 | |
| ar-Turmerone | 309731.20 | 504842.67 | 120496.00 | 179702.67 | |
| Asp-Arg | 22875737.67 | 30894191.08 | 13697747.00 | 25081304.00 | |
| Asp-Asp | 2360927.33 | 4100305.67 | 3035608.00 | 2902220.67 | |
| Asp-His | 11826617.17 | 17069792.25 | 9230528.00 | 14677292.00 | |
| Asp-Pro | 13511162.00 | 12456652.42 | 6063954.00 | 14805061.67 | |
| Atorvastatin | 21677.00 | 1396003.67 | 4076710.50 | 425423.33 | |
| Benzhydrol | 578812.00 | 4870353.83 | 408177.00 | 6378931.33 | |
| Betaine | 2743998272.00 | 3509227914.67 | 3358561152.00 | 3960853333.33 | |
| Betaine aldehyde cation | 9254159.83 | 16641424.50 | 9416059.50 | 15765849.33 | |
| Betonicine | 57968103.67 | 361397804.92 | 789391496.00 | 317461792.00 | |
| Bisabolol oxide A | 649010.25 | 667063.75 | 172554.50 | 576932.00 | |
| Bisoprolol | - | 68643111.17 | - | 41581626.67 | |
| Caffeine | 84714761.83 | 25272802.08 | 80202658.00 | 60059790.67 | |
| Carboxyibuprofen | 1117897.17 | 5057666.08 | 570450.50 | 4811088.33 | |
| Carnosine | 61723150.17 | 40354864.83 | 26188841.00 | 61968286.67 | |
| Carvedilol | 145742.17 | 5404767.83 | 434252.00 | 1767303.00 | |
| Cefpodoxime | - | 142594102.00 | - | 14425030.67 | |
| Cetirizine | 1501699.00 | 18562.00 | - | 62897.50 | |
| Choline cation | 1221700042.67 | 2204908992.00 | 1818127680.00 | 1926023808.00 | |
| Citrulline | 2501556.00 | 5253523.83 | 4477660.00 | 6576174.00 | |
| Clopidogrel | 79703.00 | 720489.86 | 9849.00 | 307691.33 | |
| Clopidogrel carboxylic acid | 35333.00 | 371746811.00 | - | 50922926.67 | |
| Cotinine | 2613046.33 | 115995977.00 | 3078639.00 | 50951904.00 | |
| Cotinine N-.beta.-D-glucuronide | 160853.50 | 10561670.17 | 25614.00 | 3525467.33 | |
| Creatine | 1105427184.00 | 1414192661.33 | 929033472.00 | 1538068138.67 | |
| Creatinine | 7391407445.33 | 8591062400.00 | 8178052096.00 | 8678722389.33 | |
| Cucurbitin | 3426404.00 | 38676825.50 | 3396940.50 | 40746500.00 | |
| Cyclohexanamine | 4031623.50 | 3651593.58 | 5906922.50 | 3344514.33 | |
| Cyclo(Leu-Pro) | 5414232.83 | 6165911.83 | 8554030.00 | 4240403.33 | |
| Cyromazine (?) | 66871.00 | 947316.08 | 433362.00 | 557104.33 | |
| Cystathionine | 8824297.67 | 10511453.58 | 6269383.50 | 10514598.00 | |
| Cystine | 15493693.17 | 82810218.58 | 13848879.50 | 47830694.67 | |
| Cytidine | 1141006.33 | 864065.82 | 1803847.50 | 943476.67 | |
| Cytosine | 77465363.33 | 64442144.00 | 27642128.00 | 63631788.00 | |
| D-2-Aminoadipic acid | 34338448.00 | 35820337.75 | 21626329.00 | 39578184.00 | |
| Daidzein | 539513.17 | 2051604.45 | 1849478.00 | 1132136.67 | |
| D-Asparagine | 18800768.67 | 46174769.75 | 20553252.50 | 44245561.33 | |
| Decanoyl-L-carnitine | 12784799.50 | 16880328.00 | 20939526.50 | 14834532.33 | |
| Desmethylcitalopram | 247977.50 | 18480827.55 | 113340.00 | 8553594.00 | |
| Dicyclohexylamine | 2093257.67 | 1918437.58 | 3399502.50 | 854658.33 | |
| (+)-Dihydrocervone | 3217615.83 | 2712789.58 | 1661613.00 | 2966434.67 | |
| Dimethyl sulfoxide | 1044177.50 | 2473656.73 | 2161881.00 | 2246212.33 | |
| Diphenhydramine | 70333.00 | 115310533.11 | 42777.00 | 254508666.67 | |
| DL-Lanthionine | 3167848.00 | 4549875.00 | 1893956.50 | 3150964.00 | |
| D,L-N,N-Didesmethyl-O-desmethylvenlafaxine | 297555.17 | 146055140.80 | 278786.00 | 249128490.67 | |
| DL-Phenylalanine | 160711440.00 | 246820669.33 | 218259632.00 | 211829877.33 | |
| DL-Sulforaphane N-acetyl-L-cysteine | 22773577.25 | 7246599.40 | 187408.00 | 10097400.33 | |
| Doxylamine | 52112.33 | 11348353.00 | - | 1481227.33 | |
| ectoine | 61960700.17 | 47402722.50 | 35821654.00 | 41952602.67 | |
| .epsilon.-Caprolactam | 25571296.50 | 25804120.17 | 3452344.00 | 9982254.67 | |
| Escitalopram | 139211.50 | 66022282.33 | 55364.50 | 20953447.33 | |
| Ethanolamine | 66212448.67 | 62208928.17 | 72756050.00 | 69457318.67 | |
| Ethylenediaminetetraacetic acid | 282450.60 | 404993359.12 | - | 18881128.33 | |
| Fentanyl | 52450.67 | 1042582.00 | - | 296693.67 | |
| Finasteride | 17291498.33 | 58784410.17 | 12462318.00 | 19998948.00 | |
| Finasteridecarboxylic acid | 16698.00 | 15661006.00 | 23935733.00 | 3186934.00 | |
| Gabapentin | 1445113.50 | 1718282660.92 | 1185811.00 | 4037118634.67 | |
| gamma-Glutamylisoleucine | 9727207.17 | 14343689.58 | 9302913.50 | 13705732.33 | |
| gamma-Glutamyltyrosine | 469304.00 | 730881.67 | 622779.00 | 586009.33 | |
| Glucosamine | 2546266.83 | 4456736.75 | 2611272.50 | 3914256.67 | |
| Glu-Gln | 633760.00 | 696740.42 | 381019.00 | 439392.00 | |
| Glu-Phe | 4238550.33 | 6084609.75 | 5883477.50 | 5627740.33 | |
| Glu-Pro | 2352443.83 | 4649227.25 | 1847592.50 | 4474702.33 | |
| Glutamic acid | 3204902.83 | 5765454.58 | 2741604.00 | 5065034.67 | |
| Glu-Thr | 3883106.33 | 4725952.75 | 5467177.50 | 2940571.33 | |
| Glycerophosphocholine | 57907312.67 | 150078304.67 | 124955784.00 | 126704888.00 | |
| Glycine | 12804135.50 | 25467072.67 | 14772937.00 | 19719880.67 | |
| Guanidineacetic acid | 390341154.67 | 387824044.67 | 259558192.00 | 405641642.67 | |
| Guanidinopropionic acid | 1512084.33 | 1495011.92 | 313962.50 | 998466.67 | |
| Guanidinosuccinic acid | 28227862.00 | 82696531.33 | 28870992.50 | 65913490.67 | |
| Guanine | 14582123.67 | 9575476.33 | 11101974.00 | 7841434.33 | |
| Guanosine-3^,5^-cyclic monophosphate | 329625.17 | 513457.58 | 326473.00 | 476957.67 | |
| Hexaethylene glycol | 47947184.33 | 52473208.83 | 12456290.00 | 67378774.67 | |
| Hexanoyl-L-carnitine | 17466431.17 | 20706369.25 | 14645286.00 | 16315690.33 | |
| Hippuric acid | 138268787.00 | 143638340.33 | 142408976.00 | 155231824.00 | |
| His-Gln | 326557.00 | 662527.33 | 164349.00 | 654365.00 | |
| His-Gly | 2486590.00 | 3334807.92 | 2322432.00 | 3689426.67 | |
| Histamine | 6389623.00 | 4588724.25 | 3267472.00 | 4541383.00 | |
| Histidine | 652847082.67 | 779605175.67 | 704297760.00 | 803025216.00 | |
| Homoserine | 5196044.83 | 11254353.50 | 6334964.00 | 7839936.67 | |
| Hypoxanthine | 23276581.83 | 18578595.17 | 17866682.50 | 20239238.67 | |
| Ibuprofen .beta.-D-glucuronide | 2458339.00 | 202724639.33 | - | 39774165.33 | |
| Indole-3-acetamide | 1871976.83 | 1790857.08 | 1469990.50 | 1684897.33 | |
| Indole-3-carbinol | 2475776.17 | 6788878.64 | 3004489.50 | 5644301.67 | |
| Indole-3-carboxaldehyde | 21591050.00 | 39222652.00 | 677107.50 | 27327732.00 | |
| Indole-6-carboxaldehyde | 4625211.50 | 8639717.92 | 6943156.50 | 7084535.67 | |
| Ipratropium cation | - | 1911980.00 | 304141.00 | 266120.67 | |
| Isoleucine | 16674069.67 | 22478025.00 | 15057782.00 | 19836584.00 | |
| Isoxanthopterin | 2342627.67 | 3319788.75 | 2847356.50 | 3090014.67 | |
| Kynurenine | 6414026.83 | 28943033.75 | 23390949.50 | 20060813.33 | |
| L-Anserine | 163018381.83 | 23524522.33 | 20121683.00 | 93723130.67 | |
| L-Carnitine | 691436058.67 | 664666762.33 | 794114096.00 | 528321888.00 | |
| L-Cysteine-glutathione disulfide | 154911.67 | 347094.42 | 121877.50 | 286143.00 | |
| L-Glutamine | 185164080.00 | 247877360.67 | 200102592.00 | 251073098.67 | |
| L-Glutarylcarnitine | 15743551.83 | 16469099.33 | 24402126.50 | 12911313.67 | |
| L-Homoarginine | 5445866.00 | 15126382.17 | 6054033.00 | 10374629.00 | |
| L-Homocitrulline | 45453737.33 | 67456611.83 | 47764327.00 | 61565962.67 | |
| Lidocaine | 1856362.33 | 1248966899.91 | 4554672.00 | 1433253717.33 | |
| Lidocaine-N-Oxide | 37367.83 | 54673835.00 | 192530.50 | 26152898.00 | |
| LikelyColonicOrigin_2-Aminophenol acetate glucuronide (?) | 1361754.17 | 6009473.89 | 663522.50 | 3836093.33 | |
| LikelyColonicOrigin_2-Aminophenol sulfate | 3786875.67 | 11330075.92 | 3901556.00 | 6840814.33 | |
| LikelyColonicOrigin_3-Hydroxyhippuric acid sulfate | 2085009.83 | 6413280.33 | 1311641.00 | 6038798.00 | |
| LikelyColonicOrigin_3-Hydroxyphenylacetylglutamine (?) | 7383812.00 | 25023315.33 | 18130743.50 | 25899348.67 | |
| LikelyColonicOrigin_5-(3^,5^-Dihydroxyphenyl)-gamma-valerola... | 1137283.67 | 407102.50 | 395486.00 | - | |
| LikelyColonicOrigin_Cinnamoylcarnitine | 15968984.50 | 28350325.67 | 30700770.00 | 25678185.33 | |
| LikelyColonicOrigin_Enterolactone glucuronide (Isomer 1) | 878579.00 | 3233014.33 | 182112.00 | 1763992.67 | |
| LikelyColonicOrigin_Glycocholic acid (2) | 1187499.00 | 1453995.58 | 3165812.50 | 1491115.67 | |
| LikelyColonicOrigin_Hemistercobilin | 68317333.33 | 231512211.25 | 151765264.00 | 278880224.00 | |
| LikelyColonicOrigin_Hexahydrohippuric acid | 7761617.17 | 2793544.58 | 1788147.50 | 3499612.67 | |
| LikelyColonicOrigin_Phenylacetylglutamate | 7528299.50 | 13524502.17 | 45318998.00 | 18360823.33 | |
| LikelyColonicOrigin_Phenylacetylhistidine (?) | 2178262.83 | 7263946.33 | 5959691.50 | 6129807.00 | |
| LikelyColonicOrigin_Piperine -CH2 +3H2 (desmethyltetrahydrop... | 4675774.17 | 54423577.83 | 113386984.00 | 66380528.00 | |
| LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethylt... | 186130.50 | 3422930.67 | 2876709.00 | 1859364.00 | |
| LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethylt... | 7173413.17 | 20175333.09 | 43725261.00 | 15449868.67 | |
| LikelyColonicOrigin_Stercobilinogen isomer, late-eluting (bi... | 3197671.00 | 379634.83 | 1688730.00 | 361736.67 | |
| LikelyColonicOrigin_Urobilin isomer, late-eluting (biliverdi... | 43410084.17 | 13121690.67 | 17350040.00 | 16470885.67 | |
| Lisinopril | - | 6317147.33 | - | 570556.33 | |
| L-Isoserine | 1722812.50 | 3523165.08 | 4085441.00 | 3071869.33 | |
| L-Leucine | 64279973.33 | 33328080.42 | 65624153.00 | 35634502.67 | |
| L-Methionine | 1733020.67 | 3535516.08 | 2138916.00 | 2608758.00 | |
| Losartan | 20827.00 | 85547646.00 | 73724286.00 | 10149666.67 | |
| L-Propionylcarnitine | 269897656.00 | 313711886.67 | 332234746.00 | 329713450.67 | |
| L-Saccharopine | 2354105.83 | 5866424.08 | 3616472.50 | 4768026.67 | |
| L-Threonine | 23342616.50 | 37542677.00 | 35505222.00 | 34972434.67 | |
| Lys-Ala | 3745927.67 | 2958293.75 | 1014615.00 | 3651307.00 | |
| Lys-Asp | 13982955.17 | 27618320.42 | 14212570.50 | 21737321.33 | |
| Lys-Gly | 818990.67 | 1062790.08 | 279601.00 | 617263.00 | |
| Lysine | 93729781.67 | 302228832.92 | 91624644.00 | 335575178.67 | |
| Malonyl-L-carnitine | 124129634.67 | 279674337.33 | 202050984.00 | 245747722.67 | |
| Maltol | 6700441.67 | 5759182.83 | 2382679.50 | 5607189.00 | |
| Melamine | 1644190.00 | 4767761.67 | 1047555.00 | 2004513.33 | |
| Melatonin | 125005.00 | 3123295.92 | 3681429.50 | 1850129.00 | |
| Mepiquat cation (?) | 3667551.17 | 3161581.83 | 1656930.50 | 3447258.33 | |
| Metformin | 2983851.83 | 1604173783.33 | 21007665.00 | 5767205888.00 | |
| Methionine sulfoxide | 6268717.17 | 7151224.00 | 6057490.50 | 7403724.33 | |
| Methylecgonine | 63712.33 | 565511.25 | 83893.00 | 463140.00 | |
| Metoprolol | 20456.00 | 26461766.50 | 483191853.50 | 56336537.33 | |
| Metoprolol acid | 1083897.50 | 210943608.25 | 441632035.50 | 288342778.67 | |
| Midazolam | - | 5027524.00 | - | 858150.00 | |
| N1,N12-Diacetylspermine | 18333860.00 | 42670854.33 | 26203260.00 | 36244994.67 | |
| N-(2,6-Dimethylphenyl)-1-piperazineacetamide | 21476774.83 | 25711384.92 | 3200070049.00 | 912366421.33 | |
| N-(2-Furoyl)glycine | 8553855.83 | 3305987.00 | 8368647.00 | 6921992.00 | |
| N2-Methylguanosine | 14352933.67 | 20003508.67 | 13441902.50 | 17553736.00 | |
| N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine | 895159.17 | 2619527.17 | 2757411.50 | 2189832.00 | |
| N6-Methyladenosine | 3510609.50 | 2839492.92 | 1894287.50 | 2585217.67 | |
| N6,N6-dimethyllysine | 577562250.67 | 636468770.67 | 424106400.00 | 664178261.33 | |
| N8-Acetylspermidine | 241933356.00 | 392471321.33 | 219568904.00 | 280213109.33 | |
| N-Acetylaspartylglutamic acid | 2113745.67 | 2464772.42 | 2000459.50 | 2471645.00 | |
| N-Acetylglucosaminylasparagine | 3211139.33 | 6801117.83 | 3588093.50 | 5085459.67 | |
| N-Acetylhistamine | 85434733.67 | 69499057.33 | 26290523.00 | 80464880.00 | |
| N-Acetylhistidine | 130008975.33 | 178668448.00 | 156399344.00 | 172476304.00 | |
| N-Acetyl-L-carnosine | 777792282.67 | 855066088.00 | 790994304.00 | 915100650.67 | |
| N-Acetyl-L-glutamine | 605309.83 | 889204.33 | 946722.00 | 794773.67 | |
| N-Acetylneuraminic acid | 11589161.83 | 27828210.42 | 14929905.00 | 21273705.33 | |
| N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy- | 12182167.00 | 27855255.58 | 16956876.00 | 23226873.33 | |
| N-Acetyl-O-methyltyrosine | 1653478.67 | 1233330.67 | 1069048.50 | 727122.67 | |
| N-acetyl putrescine | 483877536.00 | 657191053.33 | 295732576.00 | 566251072.00 | |
| N-Acetyltryptophan | 3371231.17 | 4774261.42 | 1937377.50 | 3733115.33 | |
| N.alpha.-Acetyl-L-lysine | 87285630.67 | 213454378.67 | 153785572.00 | 180021994.67 | |
| N-.alpha.-Acetyl-L-ornithine | 5353045.50 | 9069079.75 | 3849009.50 | 9621991.33 | |
| N-Bisdesmethyl Tramadol | 97555.50 | 540319.64 | 84799.50 | 35792.33 | |
| N-Carboxyethyl-.gamma.-aminobutyric acid | 5664323.67 | 14040276.83 | 11397670.00 | 10224528.67 | |
| N-epsilon-Acetyllysine | 120448838.00 | 186277080.50 | 149915300.00 | 150438074.67 | |
| N.epsilon.-Methyl-L-lysine | 30205905.67 | 85977899.17 | 56465934.00 | 65972337.33 | |
| NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE | 906143040.00 | 1049528208.00 | 1130592256.00 | 931787861.33 | |
| Niacinamide | 14337706.33 | 16870295.42 | 10578560.00 | 13555254.33 | |
| Nicotinamide N-oxide | 30411121.67 | 32602150.67 | 15807937.00 | 30856980.00 | |
| Nicotinamide riboside cation | 46296614.00 | 35675516.50 | 31103542.00 | 31652482.67 | |
| (-)-Nicotine | 311248.00 | 159799121.83 | 123768.00 | 38762956.00 | |
| Nicotine N-.beta.-D-glucuronide | 30035.00 | 13181878.78 | - | 7260325.00 | |
| N-Methyl-.gamma.-oxo-3-pyridinebutanamide | 1389243.00 | 7570737.17 | 1152546.50 | 3663416.00 | |
| N-Methylhistidine | 49121037.33 | 119650170.67 | 84496412.00 | 231474442.67 | |
| N-Methylisoleucine | 8871854.83 | 10593655.67 | 5742457.00 | 10004311.00 | |
| N-Methylleucine | 3849164.17 | 8158642.33 | 5934692.00 | 6098488.67 | |
| N-Methyl-L-proline | 35991347.67 | 110507801.75 | 63080136.00 | 123743914.67 | |
| N-MethylUrea | 1400564.67 | 1842376.33 | 1105211.00 | 1523074.33 | |
| N,N-dimethylaniline | 193887875.00 | 111382092.83 | 120983180.00 | 193921200.00 | |
| N,N-Dimethylarginine (a) | 1130371893.33 | 1551980618.67 | 1427417152.00 | 1397222442.67 | |
| N,N-Dimethylarginine (b) | 1007286464.00 | 1358653205.33 | 1037718656.00 | 1243116160.00 | |
| N,N-Dimethyldodecylamine N-oxide | 4293840.50 | 1681783.55 | 8640168.00 | 1847102.33 | |
| N,N-Dimethylguanosine | 97566486.00 | 189946054.00 | 118388384.00 | 153794794.67 | |
| Norlidocaine | 32449.33 | 8041062.91 | 336002.50 | 4039648.67 | |
| Nornicotine | 39785.00 | 53800405.00 | - | 4268458.33 | |
| N-Tigloylglycine | 1340028.83 | 2707205.92 | 961436.00 | 1846357.67 | |
| Nudifloramide | 559788589.33 | 644962023.33 | 322992952.00 | 527444042.67 | |
| Octanoylcarnitine | 27368287.83 | 48648647.17 | 112513932.00 | 49701494.67 | |
| O-Demethylmetoprolol | 68164.00 | 12890681.00 | 10971008.00 | 1462946.67 | |
| O-Desarylranolazine | 45317.67 | 307420.18 | 783097336.50 | 182777829.33 | |
| O-Desmethyl-cis-tramadol | 185070.50 | 335888197.30 | 60467.50 | 604394602.67 | |
| Omeprazole N-oxide | 54152220.00 | 38526.00 | - | 1804261.67 | |
| Omeprazole sulfide | 1999573.50 | 74894.67 | 46650.00 | 191190.00 | |
| Omeprazole sulfone | 2786997.67 | 37711.00 | - | 165772.67 | |
| Ondansetron | 106136.00 | 56789304.00 | - | 48469474.67 | |
| O-Phosphocholine | 264867.00 | 3035854.67 | 915664.00 | 1323703.67 | |
| Ornithine | 3903122.00 | 56169135.08 | 2706244.00 | 31006347.33 | |
| Oxypurinol | 2657032.00 | 362141.50 | - | - | |
| p-Acetamidophenyl .beta.-D-glucuronide | 64817.00 | 23871682.60 | 21717822.00 | 9209128.33 | |
| Pantothenic acid | 103203096.00 | 262493852.00 | 45050058.00 | 221875845.33 | |
| Pentaethylene glycol | 55735519.17 | 64290579.00 | 40245766.50 | 65353262.67 | |
| Phe-Gly | 1549441.33 | 4813543.25 | 3259922.50 | 3932950.00 | |
| Phenethylacetate | 1059358.50 | 1574022.25 | 918160.00 | 1146009.67 | |
| Phenylacetaldehyde | 27645691.00 | 23293476.58 | 19422219.00 | 6505480.67 | |
| Phenylacetylglutamine | 1858246368.00 | 3796364096.00 | 3405511424.00 | 3956591957.33 | |
| Phe-Pro | 4968785.67 | 4564091.83 | 2595775.50 | 4077079.67 | |
| Pipecolic acid | 3201246.83 | 4746714.17 | 1378604.50 | 4200913.67 | |
| piperidine | 844536.83 | 1733334.83 | 1000579.00 | 1539084.67 | |
| Piperine | 481202.50 | 978966.50 | 2371606.50 | 850707.33 | |
| Piperitone | 354373.00 | 1461758.75 | 494154.00 | 930965.00 | |
| Pro-Ala | 10499036.67 | 9098919.33 | 3123912.00 | 7490234.33 | |
| Pro-Gln | 21479912.33 | 10697183.92 | 5068744.50 | 19748058.00 | |
| Pro-Glu | 2923763.83 | 4303180.33 | 1545881.00 | 3442484.33 | |
| Proline | 2725867.00 | 4635472.75 | 3584943.50 | 3775378.00 | |
| Proline-hydroxyproline | 338981588.00 | 486223474.67 | 384022320.00 | 481832416.00 | |
| Pro-Phe | 4468935.83 | 4033818.00 | 3038561.00 | 3745042.67 | |
| Pro-Pro | 27099338.00 | 23058761.08 | 13974966.00 | 21755874.00 | |
| Pro-Ser | 9545657.67 | 5381649.50 | 2232806.00 | 7057105.00 | |
| Pro-Thr | 4456369.67 | 3241668.75 | 1577726.00 | 3887369.67 | |
| Pseudoephedrine/ephedrine | 2434684.60 | 13441372.91 | 4336411.50 | 7918026.00 | |
| Pterine | 3334691.33 | 3241014.67 | 1067326.00 | 2643181.67 | |
| P-Toluenesulfonic acid | 633394.83 | 1556949.17 | 710180.50 | 1060495.67 | |
| Putrescine | 91283.50 | 212737.25 | 78869.00 | 149167.67 | |
| Pyridine | 7803115.67 | 19318393.67 | 9026392.50 | 13396649.67 | |
| Pyridoxal | 2622964.17 | 21124202.67 | 1894161.50 | 7337236.00 | |
| Pyridoxamine | 793143.00 | 5268206.83 | 308299.50 | 3639715.33 | |
| Pyridoxine | 4025521.00 | 14836412.27 | 5898759.50 | 14350449.00 | |
| Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl... | 4771993.17 | 3298488.92 | 3378663.00 | 3437038.67 | |
| Quinoline-2,4-diol | 1431006.83 | 2399963.50 | 1817381.50 | 1956289.67 | |
| Quinoline-2,8-diol | 1653081.33 | 4083762.08 | 4151406.00 | 3117716.67 | |
| rac-Didemethylcitalopram | 302077.33 | 2245848.25 | 185236.50 | 1072611.00 | |
| rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide | - | 41468504.00 | - | 3784180.00 | |
| Ranolazine | - | 18858.00 | 3885352560.00 | 647342720.00 | |
| (R)-Butyrylcarnitine | 978341482.67 | 1036172856.00 | 560976064.00 | 1031361002.67 | |
| Riboflavin | 7620701.50 | 12382509.00 | 2304262.50 | 10683907.33 | |
| Rosuvastatin | - | 166946480.00 | - | 37948885.33 | |
| (R,S)-Norcotinine | 548195.00 | 4173494.55 | 182500.00 | 2265722.67 | |
| (S)-1-Methylnicotinium cation | - | 51210532.00 | - | 4591362.00 | |
| S-Adenosyl-homocysteine | 1109484.33 | 3010182.17 | 1963004.00 | 2358385.00 | |
| S-Adenosyl-methionine | 13226386.50 | 24588523.58 | 13441366.00 | 15182177.33 | |
| S-Carboxymethyl-L-cysteine | 762373.50 | 3414617.00 | 856747.50 | 1483495.33 | |
| (S)-Cotinine N-oxide | 240975.83 | 8466745.25 | 105571.50 | 6301839.00 | |
| Serine | 20283974.00 | 30758851.75 | 22152756.50 | 28798218.00 | |
| Serotonin | 778609.83 | 1120054.50 | 1422082.00 | 936283.00 | |
| S-Methyl-3-thioacetaminophen | 2642348.83 | 51996819.17 | 10125780.50 | 96110856.00 | |
| Spermine | 3633845.33 | 660954.58 | 175080.00 | 2030030.67 | |
| S-succinylcysteine | 6597358.00 | 16353085.75 | 9450559.00 | 10843217.00 | |
| S-Sulfocysteine | 1911507.33 | 4459203.45 | 2323645.00 | 2635549.33 | |
| Stachydrine | 1041074520.00 | 1866881822.00 | 2797442640.00 | 2173697194.67 | |
| Stercobilin | 16637954.00 | 14068226.43 | 9610366.50 | 11975281.00 | |
| Sucrose | 4022424.50 | 5194495.08 | 4728221.50 | 6334525.33 | |
| Synephrine | 660232.33 | 1795153.36 | 627352.50 | 559396.00 | |
| Taurine | 8603177.00 | 8557486.42 | 7913070.00 | 8039450.00 | |
| Theanine | 752764.83 | 1538683.58 | 417704.50 | 735874.00 | |
| Thiamine cation | 20086556.50 | 23766322.58 | 4780585.00 | 22929893.33 | |
| Thymine | 16235592.17 | 3303059.92 | 1662887.00 | 4611391.33 | |
| Thymol | 8006150.33 | 2894128.67 | 1581670.00 | 2321229.33 | |
| Tramadol | 509617.20 | 667910653.50 | 29571.00 | 1159067520.00 | |
| Tramadol N-Oxide | 35940.33 | 26946980.25 | 23417.00 | 10741150.67 | |
| trans-3^-Hydroxycotinine | 1066494.67 | 102746207.50 | 919702.00 | 71202250.67 | |
| trans-3^-Hydroxycotinine O-.beta.-D-glucuronide | 514025.60 | 13061557.00 | 239362.50 | 3267855.33 | |
| trans-4-Hydroxy-L-proline | 4542337.33 | 11370963.33 | 8470816.50 | 5955136.67 | |
| trans-Nicotine-1^-oxide | 331929.00 | 25268242.64 | 191953.50 | 7694565.33 | |
| Trigonelline | 4198873365.33 | 4128679850.67 | 4789130880.00 | 5147218773.33 | |
| Trimethylamine N-oxide (TMAO) | 720773562.67 | 893855066.67 | 951080576.00 | 942931136.00 | |
| Tris(2-butoxyethyl) phosphate | 2393096.67 | 1035756.92 | 5383798.50 | 995704.33 | |
| Tryptophan | 97726776.00 | 184225774.33 | 146518372.00 | 149962677.33 | |
| Unknown | 294747.00 | 616131.91 | 166096.50 | 377437.00 | |
| Urea | 1934877717.33 | 2047752394.67 | 1805649984.00 | 2088753493.33 | |
| Urocanic acid | 237519360.00 | 300478516.00 | 202031248.00 | 305790805.33 | |
| Val-Pro | 13692046.67 | 14749830.25 | 17420224.50 | 14374018.00 | |
| Xanthosine | 1535175.83 | 2541978.83 | 1153224.50 | 2412229.00 | |
| Z-Ligustilide | 3727144.33 | 4722974.00 | 3041323.00 | 4462792.33 |
Factors:
| F1 | Sample source:Urine | Disease:healthy control |
| F2 | Sample source:Urine | Disease:kidney stone |
| F3 | Sample source:Urine | Disease:NA |
| F4 | Sample source:Urine | Disease:pooled control |
