Data for ST000046
| Metabolite structure | All data | F1 | F2 | F3 |
|---|---|---|---|---|
| 10,12,15-octadecatrienoicacid | 7436.60 | 17549.44 | 5779.50 | |
| (10E)-19-fluorovitaminD3/(10E)-19-fluorocholecalciferol | 90865.97 | 86624.00 | 89523.57 | |
| 10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid | 19654.63 | 17464.83 | 17242.93 | |
| 10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid+1.2059581 | 144866.13 | 150034.00 | 150982.23 | |
| 1-(11E-octadecenoyl)-rac-glycerol | 35332.17 | 31791.60 | 33879.13 | |
| 11-deoxy-PGE2 | 8151.70 | 8919.07 | 8341.37 | |
| 12-amino-dodecanoicacid | 2568.93 | 2904.38 | 2823.90 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid | 8375.04 | 7140.52 | 9279.71 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.0063637 | 100843.23 | 104939.97 | 111961.23 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.175578 | 18715.91 | 5026.00 | 9520.40 | |
| 1,2-Didecanoyl-glycerol(10:0) | 4159.11 | 3808.89 | 4109.05 | |
| 12-Ketodeoxycholicacid | 10314.30 | 9672.43 | 10617.68 | |
| 12-oxo-9-octadecynoicacid | 56118.43 | 53364.10 | 57504.03 | |
| 1-(2-Pyrimidyl)piperazine | 3986.30 | 4281.07 | 4212.23 | |
| 1-(2-Pyrimidyl)piperazine+5.2760143 | 5012.32 | 4252.73 | 4572.47 | |
| 12Z,15Z-octadecadienoicacid | 95912.97 | 91878.80 | 92513.37 | |
| 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE[DPCPX] | 5773.44 | 5630.83 | 4181.00 | |
| 13S-hydroxy-9E,11Z-octadecadienoicacid | 845222.08 | 40659.10 | 256560.33 | |
| (+/-)14,15-EpETrE | 14465.53 | 13444.47 | 13526.73 | |
| 14-hydroxy-12-tetradecenoicacid | 2210.00 | 2406.72 | 2399.11 | |
| 14-methyl-1-hexadecanol | 41214.53 | 44352.57 | 30665.37 | |
| 1,4-Methylimidazoleaceticacid | 34177.81 | 61216.93 | 57337.21 | |
| 16-hydroperoxy-9Z,12,14E-octadecatrienoicacid | 37108.57 | 42194.50 | 40676.53 | |
| 1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapenta... | 3417.39 | 3186.24 | 3231.89 | |
| 1-(9Z,12Z-octadecadienoyl)-rac-glycerol | 40398.10 | 35256.07 | 41022.67 | |
| 1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol | 8541.33 | 8662.46 | 8780.00 | |
| 1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxycholecalcif... | 30914.50 | 28524.69 | 30615.60 | |
| 1alpha,25-dihydroxy-11beta-phenylvitaminD3/1alpha,25-dihydro... | 1976.56 | 1946.30 | 2037.65 | |
| 1alpha,25-dihydroxy-22-oxavitaminD33-hemiglutarate/1alpha,25... | 53185.11 | 57951.57 | 55902.46 | |
| 1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dihydroxy-24-... | 3483.13 | 3670.70 | 3608.50 | |
| 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitaminD3/1alpha... | 109759.50 | 110461.43 | 111426.37 | |
| 1alpha,25-dihydroxy-3-deoxy-3-thiavitaminD3/1alpha,25-dihydr... | 5319.38 | 5377.73 | 5470.50 | |
| 1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23... | 2768.93 | 2687.25 | 2558.35 | |
| 1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitaminD3/1beta,2... | 10888.50 | 11015.50 | 11646.74 | |
| 1-hexadecanoyl-sn-glycerol | 28980.58 | 24489.52 | 27402.94 | |
| 1-Hexadecyl-2-arachidonoyl-glycerol | 11554.50 | 12070.66 | 12779.97 | |
| 1-Hexadecylamine | 137965.62 | 120996.41 | 51762.26 | |
| 1-Hexadecylamine+3.6542141 | 296349.57 | 204187.80 | 371077.67 | |
| 1-HydroxyvitaminD33-D-glucopyranoside | 7498.53 | 10225.40 | 92897.77 | |
| 1-Methyladenosine | 41505.37 | 46787.93 | 48796.93 | |
| 1-Methylguanine | 5919.92 | 3049.00 | 4821.00 | |
| 1-Methylguanosine | 7112.86 | 7612.27 | 5656.20 | |
| 1-Methylinosine | 27276.04 | 84843.03 | 15240.10 | |
| 1-Methylpiperazine | 7678.30 | 7743.45 | 8052.39 | |
| 1-Methyluricacid | 2966.43 | 3179.32 | 3168.57 | |
| 1-octadecanoyl-rac-glycerol | 4442.65 | 3425.67 | 4190.11 | |
| 1-Phenyl-2-(diethylamino)-1-propanol | 12995.78 | 21509.73 | 11452.30 | |
| (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid | 6101.18 | 6269.31 | 6243.90 | |
| 20-oxo-heneicosanoicacid | 5971.89 | 6043.32 | 5366.92 | |
| (20R)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydro-21-norvi... | 16922.30 | 15736.62 | 16726.73 | |
| (22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,24,24a-tet... | 16035.54 | 7717.71 | 6445.76 | |
| (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehy... | 52451.40 | 57635.50 | 51405.93 | |
| (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehy... | 26812.27 | 28554.79 | 27681.64 | |
| (23R)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23R)-1alpha,2... | 14339.23 | 13974.90 | 12761.40 | |
| (23R,25R)-1alpha,25-dihydroxyvitaminD326,23-lactone/(23R,25R... | 8897.30 | 11461.87 | 8951.59 | |
| 2,4-octadienal | 11130.14 | 10715.43 | 11418.17 | |
| (24S)-1alpha,24-dihydroxy-22-oxa-20-epivitaminD3/(24S)-1alph... | 7657.62 | 8827.76 | 7461.61 | |
| (24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1alpha,24-di... | 11022.82 | 9717.81 | 10681.00 | |
| 2,5-decadienoicacid | 14211.07 | 11164.61 | 12796.03 | |
| 25-hydroxy-26,27-dimethylvitaminD3/25-hydroxy-26,27-dimethyl... | 160408.67 | 140253.63 | 158485.03 | |
| 25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxypropyl)ethe... | 15940.69 | 15561.85 | 14778.44 | |
| 2-Amino-2-methyl-1-propanol | 7534.00 | 8502.00 | 6861.71 | |
| 2-Amino-2-methyl-1-propanol+4.6926875 | 305034.37 | 317840.07 | 305496.20 | |
| 2-Amino-2-methyl-1-propanol+5.1998544 | 14026.86 | 14073.80 | 14691.10 | |
| 2-Amino-2-methyl-1-propanol+5.3564744 | 33279.77 | 32692.67 | 34921.50 | |
| 2-Amino-2-methyl-1-propanol+5.645574 | 9833.18 | 6334.58 | 8282.00 | |
| 2-Amino-3-methyl-1-butanol | 35586.75 | 36083.12 | 33978.50 | |
| 2-Amino-3-methyl-1-butanol+6.472044 | 3130.25 | 3342.96 | 3413.77 | |
| 2-Aminopropanol | 16609.30 | 22156.91 | 20680.32 | |
| 2-Aminopropanol+6.3286147 | 8275.65 | 7353.75 | 6113.06 | |
| 2-decylenicacid | 3174.92 | 2910.53 | 2730.48 | |
| 2-docosanamidoethanesulfonicacid | 7776.03 | 8534.53 | 8418.43 | |
| 2-Ethylisonicotinicacid | 18399.81 | 5175.67 | 4379.08 | |
| 2-Hydroxyadipicacid | 132674.43 | 138187.00 | 135279.70 | |
| 2-Hydroxyadipicacid+2.0358596 | 35094.57 | 52367.70 | 46486.67 | |
| 2-Hydroxyadipicacid+2.74419 | 14066.33 | 13506.80 | 13050.23 | |
| 2-Hydroxyiminodibenzyl | 13009.15 | 15770.12 | 14600.60 | |
| 2-Methyl-5-isopropylhexa-2Z,5-dienal | 18466.70 | 18225.63 | 18875.03 | |
| 2-Methylbutyrylglycine | 7305.41 | 7195.68 | 7065.54 | |
| 2-Methylbutyrylglycine+2.0774822 | 12648.75 | 10850.00 | 9971.94 | |
| 2-Methylbutyrylglycine+3.1958613 | 14416.16 | 13269.81 | 12552.46 | |
| 2-Methylbutyrylglycine+6.5558777 | 8832.00 | 10164.46 | 10306.96 | |
| 2-Octenedioicacid | 17941.38 | 15514.73 | 18210.64 | |
| 2-Oxo-4E-hexenoicacid | 190927.27 | 185067.07 | 189300.37 | |
| 2-Pyrrolidinone | 27268.06 | 28654.78 | 38225.47 | |
| 2-Pyrrolidinone+2.0697286 | 7585.90 | 7691.32 | 8379.28 | |
| 2-Pyrrolidinone+2.8319786 | 4125.67 | 4035.26 | 4034.22 | |
| 2-Pyrrolidinone+3.2970328 | 31159.70 | 34876.67 | 31431.17 | |
| 2-Pyrrolidinone+3.786596 | 8850.63 | 9726.67 | 11604.45 | |
| 2R-aminoheptanoicacid | 10406.19 | 6947.04 | 10006.11 | |
| 2R-aminoheptanoicacid+6.352442 | 4248.63 | 4401.47 | 4488.50 | |
| 2-tridecene-4,7-diynal | 28614.47 | 29057.60 | 29702.07 | |
| 3,3,45-Tetrahydroxystilbene | 28225.78 | 57892.50 | 42228.53 | |
| 3,3,45-Tetrahydroxystilbene+3.5932326 | 30702.94 | 52471.50 | 13071.50 | |
| 3-(3-Indolyl)-2-oxopropanoicacid | 21762.32 | 15510.82 | 14665.60 | |
| 3,4,5-Trimethoxycinnamicacid | 14375.30 | 13768.90 | 14714.60 | |
| 3,4-Dihydrospirilloxanthin | 11099.27 | 4653.73 | 5807.95 | |
| 3,6,8-dodecatrien-1-ol | 24318.20 | 23458.87 | 23558.10 | |
| 3,6-octadecadiynoicacid | 3323.57 | 3337.93 | 3462.48 | |
| 3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one | 18640.97 | 12626.47 | 18273.97 | |
| 3-Amino-2-piperidone | 21213.07 | 20810.40 | 24294.13 | |
| 3-Aminoquinoline | 94182.73 | 120137.87 | 105566.57 | |
| 3-DeoxyvitaminD3 | 178539.17 | 249684.00 | 135931.80 | |
| 3-dodecynoicacid | 17026.06 | 11683.57 | 9513.77 | |
| 3E,13Z-octadecadien-1-ol | 12896.40 | 11177.48 | 10218.09 | |
| 3E,5E-tridecadienoicacid | 22483.76 | 20349.00 | 16644.16 | |
| 3-IndoleaceticAcid | 18560.23 | 16917.88 | 17493.34 | |
| 3-Indolepropionicacid | 3523.33 | 2997.17 | 3325.69 | |
| (3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate | 25804.40 | 25779.17 | 24345.59 | |
| 3^-Methoxy-E,E-dienoestrol | 11788.67 | 12926.50 | 12198.03 | |
| 3-Nitrotyrosine | 7094.50 | 7017.50 | 7016.93 | |
| 3-oxo-4-pentenoicacid | 140234.46 | 114775.20 | 121005.00 | |
| 3R-hydroxy-5Z-dodecenoicacid | 25595.53 | 21615.97 | 24276.60 | |
| 3-tert-butyl-3-butenoicacid | 50780.27 | 45402.77 | 49530.90 | |
| 4,6-dioxoheptanoicacid | 9892.96 | 10278.54 | 8958.50 | |
| 4,7,10,13,16-docosapentaenoicacid | 37248.00 | 31915.35 | 39024.24 | |
| 4,7,10,13-hexadecatetraenoicacid | 9604.56 | 3963.22 | 4244.04 | |
| 4,8,12,15,19,21-tetracosahexaenoicacid | 83080.70 | 84463.47 | 86082.80 | |
| 4-Aminobutyraldehyde | 8391.87 | 7466.63 | 10347.77 | |
| 4-Aminobutyraldehyde+5.1793814 | 5274.93 | 5381.17 | 4689.56 | |
| 4-Aminobutyraldehyde+5.271877 | 2446.40 | 2510.61 | 2300.53 | |
| 4-Aminobutyraldehyde+5.382866 | 2367.95 | 2449.00 | 2458.38 | |
| 4-Aminobutyraldehyde+5.617605 | 9693.23 | 9803.56 | 11287.93 | |
| 4-Aminobutyraldehyde+6.510029 | 48836.48 | 41481.50 | 47393.69 | |
| 4-(diaminomethylideneamino)butanoicacid | 42176.43 | 41424.57 | 46989.07 | |
| 4-dodecynoicacid | 37843.55 | 66470.00 | 41463.88 | |
| 4-Hydroxybenzylcyanide | 9306.30 | 15446.60 | 12517.73 | |
| 4-Hydroxybenzylcyanide+6.59952 | 4117.56 | 3610.86 | 3566.71 | |
| 4-Hydroxybenzylcyanide+6.609466 | 3972.82 | 3869.55 | 4092.41 | |
| 4-Hydroxypyridine | 33611.58 | 35425.35 | 34301.89 | |
| 4-Hydroxypyridine+1.305617 | 18999.25 | 23124.83 | 19874.50 | |
| 4-Hydroxypyridine+3.056915 | 29334.70 | 32305.43 | 42499.23 | |
| 4-Pyridoxicacid | 3497.50 | 2974.79 | 3809.62 | |
| 4-Pyridoxicacid+2.8116002 | 996148.63 | 1004081.13 | 1024357.30 | |
| 4-undecynoicacid | 8206.32 | 5438.84 | 4002.45 | |
| 5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin | 6762.66 | 7046.24 | 6707.93 | |
| 5-Acetyl-4-methylthiazole | 54877.20 | 53963.70 | 57710.07 | |
| 5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid | 49165.65 | 45532.36 | 48385.16 | |
| 5-(hydroxymethyl)-2-Furancarboxylicacid | 2448.88 | 2347.91 | 2705.65 | |
| 5-(hydroxymethyl)-2-Furancarboxylicacid+5.6119556 | 10073.73 | 16443.56 | 8183.29 | |
| 5-(hydroxymethyl)-2-Furancarboxylicacid+5.7976537 | 7915.61 | 6418.65 | 7977.09 | |
| 5-Methylthioribose | 62642.43 | 69114.07 | 59650.40 | |
| 5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB] | 20538.04 | 20761.53 | 18406.30 | |
| 5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+1.8134243 | 14062.41 | 21103.39 | 13533.41 | |
| 5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+2.088407 | 3997.00 | 3984.53 | 4057.77 | |
| 5-oxo-7-octenoicacid | 7424.53 | 9058.97 | 8620.20 | |
| 5Z,8Z-tetradecadienoicacid | 4728.17 | 4266.50 | 4206.89 | |
| 6-[3]-ladderane-1-hexanol | 2743.22 | 2474.63 | 2504.72 | |
| 6,8,10,12-pentadecatetraenal | 46782.59 | 53041.24 | 45565.41 | |
| 6,9,12-hexadecatrienoicacid | 51816.93 | 45909.69 | 42970.43 | |
| 6alpha-Hydroxycastasterone | 81976.63 | 49444.57 | 52121.10 | |
| 6alpha-Hydroxycastasterone+1.0918373 | 16415.33 | 15578.23 | 12728.54 | |
| 6-Formylindolo[3,2-B]carbazole | 9868.97 | 9481.35 | 9122.83 | |
| 6-methyltetrahydropterin | 2664.25 | 3052.00 | 2910.20 | |
| 7,12-Dioxo-5beta-cholan-24-oicAcid | 22166.97 | 20257.30 | 20034.57 | |
| 7,8-dihydroxystearicacid | 7300.58 | 5784.11 | 8506.83 | |
| 7-Aminoclonazepam | 2684.59 | 2751.58 | 2772.62 | |
| 8-Amino-7-oxononanoate | 3631.28 | 4576.79 | 4749.68 | |
| 8-Amino-7-oxononanoate+7.294702 | 42190.63 | 33923.50 | 44092.97 | |
| 8-Hydroxypromazine | 3284.14 | 3417.76 | 3453.81 | |
| 8-methoxy-13-hydroxy-9,11-octadecadienoicacid | 11455.44 | 9278.89 | 11240.05 | |
| 8R-hydroxy-9Z-octadecenoicacid | 62225.35 | 52511.73 | 62641.72 | |
| 9-amino-nonanoicacid | 7493.23 | 10275.93 | 10415.03 | |
| 9-chloro-10-hydroxy-hexadecanoicacid | 15887.21 | 19656.08 | 13128.97 | |
| 9-chloro-10-hydroxy-hexadecanoicacid+1.4075756 | 6121.82 | 4313.72 | 4045.17 | |
| 9-hydroxy-12-oxo-10-octadecenoicacid | 5892.33 | 5488.78 | 4883.91 | |
| 9-lauroleicacid | 10200.29 | 10033.96 | 8351.81 | |
| 9R-hydroxy-10E-octadecenoicacid | 1396146.63 | 1408331.10 | 1452502.87 | |
| ACECLIDINE | 6154.41 | 4665.20 | 4889.29 | |
| Acetamide | 2666.43 | 2499.52 | 2682.34 | |
| Acetamide+1.3928151 | 140956.87 | 153784.57 | 130846.50 | |
| Acetamide+2.071302 | 275257.60 | 253144.70 | 251465.30 | |
| Acetoaceticacid | 3207.55 | 5288.03 | 2785.75 | |
| Acetoin | 6809.12 | 5249.96 | 8203.96 | |
| Acetoin+1.2081687 | 3982.67 | 4169.12 | 3885.44 | |
| Acetoin+1.6314733 | 145027.13 | 143031.57 | 146302.67 | |
| Acipimox | 6696.86 | 6182.55 | 5613.57 | |
| Adenine | 488390.57 | 543690.77 | 505586.43 | |
| AGELASINE | 20546.33 | 21244.25 | 20758.60 | |
| AlaLeu | 10300.00 | 10928.07 | 10905.17 | |
| AlaSerTrp | 5581.60 | 6477.62 | 6344.60 | |
| alpha-Hydroxymetoprolol | 9170.33 | 9648.71 | 7325.87 | |
| Amiloride | 101853.47 | 102419.53 | 104454.10 | |
| Anandamide(20:2,n-6) | 16930.53 | 14111.67 | 19267.03 | |
| ANCITABINE | 89348.75 | 75554.90 | 79420.79 | |
| Aniline | 12965.17 | 15405.04 | 11346.54 | |
| Aniline+5.6175404 | 24573.82 | 24023.29 | 19206.00 | |
| ANISOMYCIN | 9125.43 | 9667.83 | 7524.21 | |
| ARECOLINE | 8011.77 | 7908.90 | 8669.70 | |
| Arginine | 35910.78 | 37116.26 | 43131.48 | |
| AsnAlaAsn | 8693.37 | 10525.03 | 8322.43 | |
| AsnProLys | 78143.83 | 69366.00 | 76958.37 | |
| Asymmetricdimethylarginine | 101422.33 | 106088.33 | 107165.80 | |
| Azatadine | 11234.00 | 31752.04 | 13609.07 | |
| Benserazide | 28811.00 | 18998.92 | 21591.85 | |
| beta-Alanine | 3799.26 | 3474.31 | 3691.20 | |
| beta-Alanine+6.93935 | 17016.42 | 17909.38 | 20567.42 | |
| beta-vinylacrylicacid | 138197.57 | 141709.40 | 138811.93 | |
| Bilirubin | 20875.33 | 22506.60 | 20138.23 | |
| Bilirubin+3.949239 | 11837.25 | 10484.50 | 14823.43 | |
| BiliverdinIX | 56121.13 | 64036.80 | 52224.90 | |
| BiliverdinIX+1.4045436 | 2606.54 | 2498.65 | 2658.31 | |
| BiliverdinIX+1.4682751 | 8097.67 | 8700.33 | 8652.37 | |
| BiliverdinIX+1.6236403 | 663475.17 | 754834.20 | 590793.43 | |
| BiliverdinIX+2.0339859 | 49447.47 | 46088.72 | 69392.60 | |
| BiliverdinIX+3.9496963 | 5808.23 | 5327.70 | 5712.93 | |
| Bis(2-hydroxypropyl)amine | 16508.83 | 15355.53 | 16620.07 | |
| Bis(2-hydroxypropyl)amine+5.481559 | 207041.93 | 188765.86 | 213440.97 | |
| Bis(2-hydroxypropyl)amine+5.6003766 | 10418.40 | 13381.73 | 7925.75 | |
| Buprenorphine | 4818.31 | 13728.58 | 137286.93 | |
| Buprenorphine+6.5073805 | 79327.88 | 92242.21 | 284185.22 | |
| B-ureidoisobutyricacid | 6784.97 | 7330.27 | 7102.60 | |
| C17Sphinganine | 14840.64 | 12948.19 | 12219.00 | |
| Caffeine | 3538.38 | 4566.43 | 5259.07 | |
| campesta-5,22E-dien-3beta-ol | 31186.48 | 29068.77 | 29943.25 | |
| Capryloylglycine | 2406.00 | 2538.79 | 2450.54 | |
| Carbaryl | 16715.77 | 24659.57 | 15900.63 | |
| carisoprodol | 12276.25 | 9997.97 | 7716.10 | |
| CARYLOPHYLLENEOXIDE | 14435.53 | 16770.00 | 10963.77 | |
| cefamandolenafate | 2073.45 | 2114.50 | 1856.00 | |
| Chlorambucil | 6731.50 | 7115.72 | 6702.30 | |
| Chloramphenicolalcohol | 21460.12 | 19157.11 | 11643.03 | |
| Chloramphenicolalcohol+3.2187703 | 3018.93 | 2776.56 | 2842.30 | |
| ciclopirox | 8331.33 | 12287.48 | 7539.92 | |
| cis-11-Hexadecenal | 4376.73 | 4063.46 | 4127.21 | |
| Creatine | 60352.20 | 47041.00 | 71334.73 | |
| Creatinine | 94068.10 | 81006.83 | 70506.50 | |
| Creatinine+4.034313 | 23151.87 | 18218.46 | 17507.69 | |
| cyclandelate | 4289.14 | 4670.90 | 4644.83 | |
| cyclohexylammonium | 9952.71 | 10210.50 | 10189.31 | |
| cyclohexylammonium+2.7358363 | 5174.77 | 4635.84 | 6335.45 | |
| cyclohexylammonium+5.197659 | 44157.17 | 38650.47 | 39294.90 | |
| CysAsnThr | 14410.40 | 10547.85 | 6837.64 | |
| CysIleHis | 6584.71 | 7339.56 | 6669.33 | |
| Cytosine | 9216.92 | 16047.40 | 9426.55 | |
| Cytosine+3.4283657 | 4416.61 | 4606.74 | 4671.88 | |
| Cytosine+3.9679208 | 8094.17 | 8042.60 | 8266.97 | |
| D-1-Piperideine-2-carboxylicacid | 8057.60 | 9071.47 | 6157.11 | |
| D-Biotin | 3000.23 | 2825.72 | 3000.41 | |
| deschlorobenzoylIndomethacin | 55162.83 | 51650.03 | 53574.43 | |
| D-Glucose | 8107.20 | 11131.82 | 11344.75 | |
| D-Glucose+2.9642036 | 5471.48 | 4972.78 | 4615.88 | |
| D-Homogesterone | 2234.70 | 2482.71 | 2587.71 | |
| Diacetyl | 5261.84 | 5119.92 | 4901.35 | |
| Diacetyl+2.5974343 | 5458.72 | 5307.59 | 5647.27 | |
| Diacetyl+2.7385557 | 6736.86 | 6287.82 | 6113.17 | |
| Diethanolamine | 34362.94 | 33629.82 | 34214.11 | |
| Diethanolamine+5.527126 | 7324.27 | 6771.73 | 7551.73 | |
| Diethanolamine+5.649868 | 2728563.53 | 2643071.33 | 3539697.40 | |
| Diethanolamine+5.8253593 | 1874235.42 | 1853918.35 | 2016763.74 | |
| Diethanolamine+6.332912 | 17061.27 | 17762.20 | 21708.90 | |
| Diethanolamine+6.525427 | 21453.75 | 21336.12 | 18255.25 | |
| Diethanolamine+6.6559505 | 459192.63 | 511746.90 | 521966.70 | |
| DIHYDROFISSINOLIDE | 5130.11 | 4622.84 | 5047.96 | |
| DIHYDRO-OBLIQUIN | 6090.07 | 6156.04 | 6573.69 | |
| Dihydroxylycopene/OH-Rhodopin | 14568.17 | 8627.47 | 13264.80 | |
| Dimethylglycine | 5327.06 | 4889.00 | 5368.38 | |
| Dimethylglycine+2.050125 | 3976.93 | 3391.58 | 3476.68 | |
| Dimethylglycine+2.8044205 | 37928.03 | 47064.17 | 44124.03 | |
| Dimethylglycine+4.069634 | 145349.93 | 90497.88 | 45816.77 | |
| Dimethylglycine+6.2130203 | 12527.07 | 9955.23 | 12030.83 | |
| Dimethylglycine+6.4713974 | 4462876.10 | 4421018.10 | 4060779.57 | |
| dimethylsulfoxide | 18050.33 | 21516.00 | 18153.71 | |
| DL-2-Aminooctanoicacid | 10719.64 | 10841.70 | 12416.00 | |
| DL-2-Aminooctanoicacid+6.14302 | 10494.53 | 9637.80 | 9877.97 | |
| DL-2-Aminooctanoicacid+6.892978 | 24883.50 | 23770.58 | 24168.00 | |
| D-Leucicacid | 13482.59 | 9741.93 | 10477.44 | |
| D-Leucicacid+1.7741078 | 4003.25 | 5154.38 | 3693.14 | |
| (E)-2-Methylglutaconicacid | 3724.96 | 3692.71 | 3691.09 | |
| (E)-2-Methylglutaconicacid+2.7288678 | 59669.45 | 65028.60 | 65041.90 | |
| (E)-2-Methylglutaconicacid+7.1860867 | 3864.22 | 3972.18 | 3479.31 | |
| Ecgonine | 718564.13 | 741748.73 | 762653.17 | |
| Ecgonine-methylester | 9529.60 | 8384.61 | 9505.84 | |
| Ectoine | 35249.30 | 29255.37 | 27638.77 | |
| epsilon-Caprolactam | 3920.07 | 5425.08 | 4787.27 | |
| epsilon-Caprolactam+6.1013503 | 18707.33 | 21703.96 | 18965.33 | |
| epsilon-Caprolactam+6.236251 | 4578.70 | 4424.00 | 3824.68 | |
| Ergoline-8-methanol,10-methoxy-1,6-dimethyl- | 10269.57 | 7821.03 | 8737.70 | |
| Estradiolvalerate | 56476.37 | 55759.93 | 55925.30 | |
| Estronesulfate | 4604.88 | 5563.94 | 4360.30 | |
| Ethosuximide | 14549.12 | 11710.41 | 13149.47 | |
| EthosuximideM7 | 6126.13 | 7365.59 | 6356.80 | |
| Fexofenadine | 3484.62 | 2923.00 | 3245.50 | |
| Formestane | 6244.42 | 6060.78 | 5862.18 | |
| Gabapentin | 4303.23 | 5910.12 | 6483.91 | |
| Glucoheptonicacid | 24824.23 | 24928.63 | 26039.03 | |
| Glucosamine | 28100.57 | 28677.67 | 25588.05 | |
| Glucosamine+2.7338603 | 450436.31 | 477260.08 | 367590.77 | |
| GluGlu | 5834.69 | 6120.00 | 5547.18 | |
| Glutaral(Glutaraldehyde) | 87082.20 | 28402.90 | 53771.53 | |
| Glutaral(Glutaraldehyde)+6.687109 | 12336.00 | 9425.07 | 9711.38 | |
| Glycoursodeoxycholicacid | 534996.57 | 532689.00 | 530131.73 | |
| GuanidinosuccinicAcid | 4735.35 | 6509.76 | 4429.74 | |
| GuanidinosuccinicAcid+5.802178 | 6060.68 | 4611.62 | 7221.36 | |
| HARMINE | 58368.30 | 51299.70 | 49420.60 | |
| HECOGENINACETATE | 4403.73 | 4610.97 | 4860.80 | |
| Hippuricacid | 88356.77 | 94062.03 | 93675.97 | |
| Homoserine | 4697.60 | 5376.57 | 5471.03 | |
| Hydroxyhydroquinone | 7966.93 | 7433.73 | 7715.53 | |
| Hydroxyhydroquinone+2.737934 | 5912.80 | 7161.92 | 6232.44 | |
| Hypoxanthine | 2781.67 | 2958.33 | 2727.11 | |
| Hypoxanthine+2.7105587 | 4666.89 | 5183.03 | 5021.39 | |
| IleSerLys | 276778.40 | 288103.73 | 472725.80 | |
| INDOLE-3-CARBINOL | 2378.95 | 2554.12 | 2456.24 | |
| Indole-3-ethanol | 2518.80 | 2697.39 | 2705.62 | |
| Indole-3-ethanol+5.1084623 | 3687.37 | 3698.57 | 3828.34 | |
| Indole-3-ethanol+6.418022 | 5301.00 | 5865.81 | 3855.76 | |
| Indoleacetaldehyde | 17197.20 | 17340.43 | 14685.93 | |
| Indoleacrylicacid | 4071.75 | 2739.42 | 3649.05 | |
| Indoleacrylicacid+5.4790144 | 49848.53 | 50287.77 | 50493.27 | |
| Indoleacrylicacid+5.505976 | 18837.53 | 16950.60 | 17273.27 | |
| Indoleacrylicacid+5.610031 | 3058.48 | 3246.84 | 3421.82 | |
| isoamylnitrite | 526296.47 | 629725.13 | 648498.17 | |
| isoamylnitrite+1.8073217 | 10975.53 | 10598.37 | 10762.07 | |
| Isoleucine | 9426.26 | 9120.83 | 9180.62 | |
| Isoniazid | 5235.37 | 5818.94 | 4725.77 | |
| Isopentenyladenine | 187545.27 | 173685.77 | 166562.43 | |
| Isoquinoline | 3598.85 | 4248.40 | 4069.67 | |
| IsoquinolineN-oxide | 5488.78 | 6057.17 | 6567.82 | |
| ISOSAFROLE | 73437.72 | 80661.58 | 83872.70 | |
| ISOSAFROLE+1.0978807 | 14140.50 | 18053.40 | 27222.58 | |
| Ketaminemetabolite(Cyclohexanone,2-(2-chlorophenyl)-5-hydrox... | 5678.00 | 6775.43 | 5843.12 | |
| KOBUSONE | 6642.00 | 7091.37 | 7045.90 | |
| L-2-Aminoadipicacid | 4247.14 | 3384.29 | 3583.40 | |
| L-2-Aminoadipicacid+2.5918813 | 4274.66 | 4111.86 | 4450.08 | |
| L-4-Hydroxy-3-methoxy-a-methylphenylalanine | 3402.35 | 3275.54 | 3430.44 | |
| Lacticacid | 25773.13 | 27630.93 | 26421.27 | |
| Leucine | 5840624.50 | 4154140.08 | 2221306.23 | |
| Leucine+4.3551145 | 41328.07 | 43737.00 | 43264.73 | |
| Leucine+5.7213707 | 23964.83 | 23185.70 | 23825.77 | |
| Leucine+6.7406497 | 72558.50 | 69743.03 | 71650.30 | |
| Leupeptin | 25704.65 | 21106.50 | 19959.95 | |
| LeuPro | 9095.22 | 7732.52 | 8324.54 | |
| LeuPro+8.030013 | 4987.38 | 4810.87 | 5248.90 | |
| LeuProPro | 62979.70 | 73609.87 | 67621.03 | |
| LEVULINICACID,3-BENZYLIDENYL- | 7923.76 | 8946.66 | 7809.67 | |
| L-gamma-Cyano-gamma-aminobutyricacid | 16570.71 | 19659.16 | 8785.08 | |
| L-gamma-Cyano-gamma-aminobutyricacid+1.2438003 | 16025.13 | 14393.47 | 19879.63 | |
| L-Glutamicaciddibutylester | 12440.43 | 24638.25 | 6584.08 | |
| Lorazepamglucuronide | 5247.27 | 5324.80 | 6062.05 | |
| L-Urobilin | 3137.00 | 3225.75 | 3249.11 | |
| LysGlnIle | 6598.80 | 7066.43 | 7195.03 | |
| LysHisMet | 7906.26 | 7370.27 | 5731.55 | |
| Mazindol | 9976.90 | 9681.87 | 9393.00 | |
| Mefloquine | 1929.19 | 2109.41 | 1865.81 | |
| Methionine | 51188.90 | 54976.10 | 53295.00 | |
| Methylglyoxal | 11090.07 | 10631.92 | 10258.22 | |
| Methylglyoxal+2.6626153 | 2500.05 | 2561.82 | 2445.48 | |
| MetTrpGln | 11517.00 | 8729.03 | 10570.79 | |
| MYCOPHENOLICACID | 11951.47 | 11604.10 | 12227.43 | |
| myo-Inositol | 11547.27 | 11221.27 | 11575.87 | |
| N1-Acetylspermidine | 9560.44 | 12767.04 | 9508.39 | |
| N1,N4-Diacetylsulfanilamide | 19468.10 | 19192.40 | 19412.37 | |
| N-(2-hydroxyethyl)palmitamide | 6045.67 | 5997.62 | 6287.75 | |
| N-(2-hydroxyethyl)stearamide | 115767.30 | 126341.69 | 126392.13 | |
| N2,N2-Dimethylguanosine | 2880.97 | 2918.17 | 3057.73 | |
| N^-5Z,8Z,11Z,14Z-eicosatetraenoyl-N^^-diethyl-ethylenediamin... | 2963.08 | 3162.40 | 3206.07 | |
| N-Acetylarylamine | 5691.52 | 5425.70 | 5667.27 | |
| N-Acetylcadaverine | 56742.80 | 14241.57 | 33823.93 | |
| Nadolol | 24867.07 | 23393.53 | 22247.77 | |
| Nalorphine | 8713.62 | 8111.43 | 5618.22 | |
| Naphazoline | 5777.23 | 8065.07 | 6990.10 | |
| N-arachidonoylD-serine | 6951.89 | 3618.00 | 4803.07 | |
| Netilmicin | 54212.63 | 55604.57 | 56403.27 | |
| Nevirapine | 25497.97 | 24377.60 | 25748.23 | |
| N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine | 10156.68 | 14350.04 | 10051.16 | |
| n-HexanoicAcid | 318970.00 | 323847.37 | 327979.63 | |
| N-HISTIDYL-2-AMINONAPHTHALENE(betaNA) | 35969.67 | 33252.50 | 34125.50 | |
| Niacinamide | 11601.17 | 9152.29 | 11806.40 | |
| N-Methyl-2-pyridone-5-carboxamide(Nudifloramide) | 4646.84 | 5096.61 | 5222.50 | |
| N-methyl-Gabapentin | 1903497.30 | 1913412.07 | 1998050.50 | |
| n-methylnicotinamide | 59811.81 | 62574.93 | 59069.33 | |
| n-methylnicotinamide+6.0330334 | 36336.59 | 37189.13 | 41357.60 | |
| N,N-dimethylhistidine | 15674.44 | 17722.82 | 26027.33 | |
| N,O-Didesmethylvenlafaxine | 96234.77 | 90352.87 | 97990.70 | |
| Norcodeine | 2154.67 | 2255.00 | 2295.12 | |
| Normeperidinicacid | 22282.36 | 40824.04 | 56401.04 | |
| N(pai)-Methyl-L-histidine | 6687.96 | 8366.36 | 6790.77 | |
| N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoylamine | 2196.04 | 2514.95 | 2351.21 | |
| o-Hydroxyaniline | 17502.33 | 16909.17 | 16892.13 | |
| OLEANANOICACIDACETATE | 14127.27 | 12901.17 | 14412.40 | |
| OphiobolinA | 4428.06 | 4737.42 | 4838.65 | |
| o-Toluenesulfamide | 7752.36 | 6580.71 | 6919.07 | |
| p-Aminobenzoicacid | 5057.10 | 5187.80 | 4629.23 | |
| PantothenicAcid | 105626.20 | 87196.27 | 88660.43 | |
| Parasiloxanthin/7,8-Dihydrozeaxanthin | 51459.71 | 44408.27 | 46653.07 | |
| p-Coumaricacid | 11289.80 | 9402.93 | 10722.50 | |
| pentanamide | 8652.87 | 9360.37 | 8767.63 | |
| Pergolide | 74293.07 | 91822.77 | 72046.03 | |
| PGF2alphaisopropylester | 4366.14 | 4310.73 | 4472.62 | |
| Phenacetine | 617716.43 | 688537.48 | 625732.68 | |
| Phenylethylmalonamide(PEMA) | 2784.05 | 2841.69 | 2723.29 | |
| Phenylmethylmethylketone | 14827.87 | 14532.44 | 13323.83 | |
| PhthalicacidMono-2-ethylhexylEster | 11599.06 | 8682.24 | 5310.58 | |
| p-Hydroxyaniline | 224192.62 | 225322.36 | 225659.00 | |
| p-HYDROXYCINNAMALDEHYDE | 163722.53 | 166328.47 | 146082.53 | |
| Pinacidil | 10573.97 | 12062.37 | 10179.63 | |
| Pinacidil+6.5333734 | 3477.00 | 3763.79 | 3864.14 | |
| Pinacidil-N-Oxide | 1580.77 | 1561.38 | 1552.27 | |
| ProArgAsp | 2696.72 | 2683.60 | 2816.42 | |
| ProHis | 9204.17 | 11336.00 | 13200.26 | |
| Proline | 111441.20 | 86941.90 | 97503.57 | |
| Proline+1.2899779 | 98807.40 | 98105.00 | 63995.90 | |
| Propionylglycinemethylester | 10637.83 | 12629.19 | 12702.70 | |
| Propionylglycinemethylester+3.163646 | 3786.66 | 3745.66 | 3977.45 | |
| Propionylglycinemethylester+6.2598743 | 57750.63 | 57752.33 | 53092.20 | |
| Propofol | 2949.47 | 1974.31 | 1952.27 | |
| PROPOXUR | 92966.05 | 78287.19 | 98263.25 | |
| ProTyr | 6511.07 | 6124.90 | 6295.07 | |
| Purine | 12997.88 | 13358.25 | 12135.54 | |
| Purine+0.8148545 | 4126.12 | 3923.69 | 4316.12 | |
| Purine+1.0468682 | 14071.83 | 11142.23 | 10411.77 | |
| Pyrazinoicacid | 15423.15 | 13773.81 | 13429.31 | |
| Pyridine | 25680.00 | 26277.17 | 27095.20 | |
| Pyridoxamine | 376341.37 | 443958.90 | 455623.17 | |
| Pyroglutamicacid | 21524.67 | 11925.23 | 22103.83 | |
| Pyroglutamicacid+5.8255005 | 10445.05 | 7436.83 | 9311.86 | |
| Pyroglutamicacid+6.828353 | 55858.05 | 36574.41 | 35795.79 | |
| QUERCETINTETRAMETHYL(5,7,3^,4^)ETHER | 7937.00 | 6753.27 | 7272.97 | |
| Quinone | 16382.86 | 18680.07 | 22856.70 | |
| Rimiterol | 11229.91 | 11690.96 | 10365.18 | |
| Salicyluricacid | 4451.90 | 4911.20 | 4093.57 | |
| S-Methylpenicillamine | 5415.17 | 5550.93 | 7047.50 | |
| sn-1,2-Dioctanoylglycerol | 2598.08 | 2665.78 | 2657.55 | |
| stigmasta-7,22E,25-trien-3beta-ol | 3031.92 | 2864.15 | 2963.29 | |
| Sulfaquinoxaline | 9242.03 | 8842.20 | 9103.50 | |
| Taurine | 13822.48 | 13025.37 | 14746.17 | |
| TEGASEROD | 3590.71 | 5212.67 | 3641.00 | |
| TEGASEROD+6.4934783 | 13273.90 | 14043.90 | 12973.03 | |
| Terephthalicacid | 2019.18 | 2111.54 | 2050.53 | |
| Tetrahydrofuran | 42026.87 | 44012.17 | 38122.43 | |
| Theobromine | 19642.73 | 18636.67 | 18206.43 | |
| Theobromine+1.4370109 | 5169.73 | 5001.08 | 5286.12 | |
| Tiamulin | 7443.73 | 4794.07 | 7131.87 | |
| Tiamulin+6.5371113 | 11130.33 | 10853.36 | 13055.85 | |
| Tranexamicacid | 63022.88 | 75941.17 | 58343.41 | |
| Tranexamicacid+1.6364517 | 17417.72 | 13873.69 | 17274.96 | |
| Tranexamicacid+6.7028675 | 16697.30 | 19859.89 | 15992.33 | |
| Traumaticacid | 51031.10 | 53846.11 | 108071.35 | |
| Trihydroxycoprostanoicacid | 219032.76 | 218684.68 | 205845.65 | |
| Trimethylamine | 4180.57 | 4048.23 | 4005.03 | |
| Triparanol | 14937.69 | 11984.17 | 21451.03 | |
| Triparanol+6.444099 | 4093345.93 | 4208770.67 | 4446785.63 | |
| Triparanol+6.739891 | 2682.00 | 2568.27 | 2782.61 | |
| Triparanol+7.1791935 | 2566.41 | 2540.53 | 2717.62 | |
| TROMETHAMINE | 12338.67 | 13691.60 | 11656.90 | |
| TROMETHAMINE+5.1856112 | 8140.80 | 12754.72 | 9526.50 | |
| TROMETHAMINE+5.4366517 | 36087.10 | 33046.87 | 22561.80 | |
| TROMETHAMINE+5.5924644 | 51767.25 | 47766.71 | 62526.07 | |
| TROMETHAMINE+5.7465215 | 11389.86 | 16406.16 | 9122.36 | |
| TROMETHAMINE+5.827722 | 289357.57 | 241436.23 | 232242.47 | |
| TROMETHAMINE+5.9955096 | 4388.32 | 3908.29 | 4325.74 | |
| TROMETHAMINE+6.2190123 | 4299.50 | 3634.78 | 3811.04 | |
| TROMETHAMINE+6.6530137 | 24646.15 | 31612.43 | 24269.13 | |
| TrpAlaIle | 13456.03 | 8650.17 | 13430.10 | |
| TrpArgGly | 4820.40 | 7463.58 | 4770.65 | |
| TrpTyrTyr | 8992.20 | 14983.73 | 131001.43 | |
| Ubiquinone | 4278.44 | 4135.56 | 4826.80 | |
| Ubiquinone+1.1367501 | 6996.50 | 6992.86 | 7403.70 | |
| Uracil | 2638.68 | 2500.95 | 2719.54 | |
| Urea | 5464.56 | 6438.41 | 5958.00 | |
| Urea+5.482235 | 52099.74 | 44140.77 | 30393.00 | |
| Uricacid | 113475.87 | 133163.53 | 120248.17 | |
| Uridine | 4137.11 | 4335.10 | 4301.68 | |
| Urocanicacid | 5848.13 | 6244.20 | 6281.37 | |
| Urocanicacid+2.856702 | 42681.25 | 94706.41 | 25847.56 | |
| URSINICACID | 45712.33 | 45370.67 | 46192.83 | |
| VALERYLSALYCILATE | 2385.65 | 2387.43 | 2503.88 | |
| ValHisAsn | 7337.07 | 8706.63 | 8142.70 | |
| Valine | 107721.00 | 117674.79 | 122517.35 | |
| Valine+6.60313 | 3486.70 | 3067.38 | 3178.27 | |
| ValSerLys | 12090.56 | 11557.90 | 13278.75 | |
| ValSerLys+1.0849711 | 2691.86 | 2779.24 | 2857.28 | |
| Vigabatrin | 4349.50 | 4888.30 | 5472.95 | |
| Vigabatrin+6.2900124 | 24049.09 | 12758.50 | 10078.64 | |
| (Z)-N-(2-hydroxyethyl)hexadec-7-enamide | 9755.45 | 11635.42 | 9708.64 |
Factors:
| F1 | Cognitive Status:AD |
| F2 | Cognitive Status:CN |
| F3 | Cognitive Status:MCI |
