Data for ST000047
| Metabolite structure | All data | F1 | F2 | F3 |
|---|---|---|---|---|
| 10-Deoxymethynolide | 1976.40 | 1938.82 | 2247.30 | |
| 10-hydroxy-8E-Decene-2,4,6-triynoicacid | 2324.55 | 3569.69 | 2303.57 | |
| 1-(11E-octadecenoyl)-rac-glycerol | 20002.07 | 19924.47 | 20290.93 | |
| 11alpha-(chloromethyl)-1alpha,25-dihydroxyvitaminD3/11alpha-... | 2965.80 | 2977.24 | 3276.47 | |
| 11-amino-undecanoicacid | 73828.26 | 40378.86 | 48029.29 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid | 436984.43 | 332453.68 | 399217.50 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.0630202 | 118362.56 | 225992.11 | 169901.64 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+2.0397031 | 2887.53 | 3105.47 | 3006.47 | |
| 12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+2.8745131 | 5118.48 | 5590.46 | 5010.65 | |
| 12-oxo-10Z-dodecenoicacid | 2650.45 | 3353.15 | 2594.88 | |
| 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoicacid | 4723.88 | 4913.12 | 3787.14 | |
| 12-oxo-9(Z)-dodecenoicacid | 3655.18 | 3628.30 | 4116.50 | |
| 1-(2-Pyrimidyl)piperazine | 5146.33 | 4643.41 | 4270.62 | |
| 1-(2-Pyrimidyl)piperazine+4.8126073 | 6137.93 | 5162.76 | 4222.14 | |
| 1-(2-Pyrimidyl)piperazine+5.3179626 | 4381.00 | 4858.24 | 5740.71 | |
| 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-... | 26058.17 | 25420.30 | 21632.69 | |
| 1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(7Z,10Z,13Z,16Z,19Z-do... | 2583.83 | 3911.41 | 2768.27 | |
| (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-h... | 22586.95 | 87877.40 | 30494.88 | |
| 1-(9Z,12Z-octadecadienoyl)-rac-glycerol | 33266.87 | 33334.67 | 34989.77 | |
| 1a,1b-dihomo-PGJ2 | 2675.50 | 3404.53 | 2504.36 | |
| 1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxycholecalcif... | 10205.72 | 9453.59 | 9940.59 | |
| 1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dihydroxy-24-... | 5932.23 | 5910.83 | 5054.77 | |
| 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitaminD3/1alpha,... | 3019.35 | 2309.23 | 1988.83 | |
| 1-Aminocyclohexanecarboxylicacid | 28275.63 | 24605.17 | 27061.40 | |
| 1-Aminocyclopropane-1-carboxylicacid | 2992.52 | 2677.58 | 2841.48 | |
| 1-Aminocyclopropane-1-carboxylicacid+3.3449767 | 2745.00 | 2228.69 | 2550.20 | |
| 1-eicosanoyl-rac-glycerol | 3438.11 | 4178.59 | 3288.11 | |
| 1-heptadecanoyl-2-(9Z-heptadecenoyl)-3-eicosanoyl-sn-glycero... | 8211.60 | 9253.53 | 8472.93 | |
| 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser... | 2901.87 | 3148.67 | 3062.23 | |
| 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser... | 2458.69 | 2188.00 | 2525.44 | |
| 1-hexadecanoyl-sn-glycerol | 75981.29 | 78131.52 | 71543.73 | |
| 1-Hexadecylamine | 16499.12 | 25747.61 | 20008.71 | |
| 1-Hexadecylamine+3.8312354 | 5982.40 | 8107.57 | 9145.53 | |
| 1-L-Leucyl-L-Proline | 11123.25 | 12954.21 | 11002.21 | |
| 1-L-Leucyl-L-Proline+8.0396595 | 16590.20 | 16977.43 | 15528.20 | |
| 1-Methyladenosine | 26391.67 | 25680.77 | 26160.43 | |
| 1-Methylguanine | 75311.37 | 69278.37 | 72388.47 | |
| 1-Methylguanosine | 9060.43 | 9461.53 | 10035.50 | |
| 1-Methylinosine | 14610.60 | 12993.68 | 14304.83 | |
| 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserin... | 2664.86 | 2893.15 | 2701.84 | |
| 1-octadecanoyl-rac-glycerol | 149078.07 | 158580.53 | 135924.77 | |
| 1-octadecanoyl-rac-glycerol+2.8676724 | 4384.00 | 5166.38 | 5069.43 | |
| 1-octadecanoyl-rac-glycerol+2.8791285 | 2910.73 | 2999.83 | 2538.00 | |
| 1-Phenyl-2-(diethylamino)-1-propanol | 4202.20 | 4102.72 | 4065.72 | |
| 20alpha-Dihydroprednisolone | 2259.50 | 3740.05 | 2804.71 | |
| 20-oxo-heneicosanoicacid | 5500.93 | 6524.14 | 5492.05 | |
| (22E,24E,26E)-1alpha,26b-dihydroxy-22,23,24,25,26,26a-hexade... | 3359.83 | 6592.75 | 4192.55 | |
| 2,3-Dihydroxyvalericacid | 3457.00 | 3675.00 | 3268.50 | |
| 2,3-Dihydroxyvalericacid+2.514446 | 17888.97 | 19677.80 | 18042.37 | |
| (24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1alpha,24-di... | 7762.12 | 4115.96 | 3409.64 | |
| (24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1alpha,24-di... | 2082.33 | 1973.80 | 2161.65 | |
| (24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1alpha,24-di... | 2967.60 | 2236.88 | 3042.40 | |
| 25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydro-19-norvi... | 7227.14 | 4243.38 | 5224.67 | |
| 2-Amino-2-methyl-1-propanol | 12935.07 | 11343.59 | 10819.31 | |
| 2-Amino-2-methyl-1-propanol+1.5500723 | 4285.64 | 3694.69 | 4152.08 | |
| 2-Amino-2-methyl-1-propanol+4.6976533 | 19010.83 | 24376.05 | 15894.71 | |
| 2-Amino-2-methyl-1-propanol+5.204487 | 34127.39 | 22838.88 | 11768.52 | |
| 2-Amino-2-methyl-1-propanol+5.330971 | 13660.11 | 18691.84 | 17506.84 | |
| 2-Amino-2-methyl-1-propanol+5.5505433 | 9937.82 | 7417.84 | 7944.62 | |
| 2-Amino-3-methyl-1-butanol | 1460018.77 | 1283813.10 | 1519711.83 | |
| 2-Amino-4-chloro-6-methylpyrimidine | 4849.03 | 5020.50 | 4824.27 | |
| 2-Aminoisobutyricacid | 4976.18 | 4775.59 | 5183.00 | |
| 2-Aminopropanol | 712873.77 | 412045.87 | 507358.80 | |
| 2-Aminopropanol+1.6490082 | 3378.35 | 2831.17 | 3384.48 | |
| 2-Deoxyglucose | 13154.86 | 11818.00 | 13241.10 | |
| 2-glyceryl-PGE2 | 2165.94 | 2158.59 | 2234.45 | |
| 2-Heptenedioicacid,4-oxo- | 2280.16 | 2107.06 | 2325.43 | |
| 2-hexacosanamidoethanesulfonicacid | 2486.28 | 2244.84 | 2302.45 | |
| 2-Hydroxyadipicacid | 4126.96 | 3244.88 | 4594.62 | |
| 2-Hydroxyadipicacid+2.4058414 | 517382.77 | 528899.47 | 532497.83 | |
| 2-Hydroxyfelbamate | 9599.13 | 11223.00 | 9575.10 | |
| 2-Methyl-3-ketovalericacid | 4679.30 | 4426.54 | 4600.10 | |
| 2-Methylbutyrylglycine | 14148.71 | 15818.50 | 4328.25 | |
| 2-Octenedioicacid | 2339.35 | 8469.69 | 3772.38 | |
| 2-octynoicacid | 2970.86 | 3436.05 | 2527.53 | |
| 2-Oxovalericacid | 3546.30 | 3797.27 | 3594.41 | |
| 2-Oxovalericacid+2.51439 | 17530.73 | 18564.87 | 17237.30 | |
| 2-pentadecenoicacid | 2115.20 | 2286.45 | 2096.00 | |
| 2-Pyridylacetylglycine | 9356.29 | 7199.83 | 7968.59 | |
| 2-Pyrrolidinone | 7523.23 | 8046.23 | 8283.83 | |
| 2-Pyrrolidinone+1.2372307 | 2269.27 | 2453.80 | 2708.50 | |
| 2-Pyrrolidinone+1.7921468 | 6843.20 | 2743.00 | 3286.81 | |
| 2-Pyrrolidinone+2.0653365 | 86117.03 | 73160.70 | 90560.07 | |
| 2-Pyrrolidinone+2.8527431 | 7323.61 | 5056.94 | 9230.52 | |
| 2-Pyrrolidinone+3.3021889 | 38903.47 | 31402.77 | 36584.90 | |
| 2-Pyrrolidinone+3.7918653 | 7921.67 | 8792.13 | 6516.68 | |
| 2R-aminoheptanoicacid | 2527.14 | 2584.59 | 2493.75 | |
| 3,3,45-Tetrahydroxystilbene | 9485.08 | 21441.31 | 15916.36 | |
| 3,4-Dehydrochlorambucil | 3027.73 | 3299.61 | 4569.54 | |
| 3,5-hexadienoicacid | 2718.68 | 2753.00 | 4396.08 | |
| 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoicacid | 4831.60 | 4504.46 | 4813.50 | |
| 3-Amino-2-piperidone | 1593.52 | 1655.73 | 1530.25 | |
| 3-Amino-2-piperidone+5.8495975 | 1866.18 | 1715.61 | 1909.36 | |
| 3-Aminoquinoline | 6371.00 | 5359.88 | 5648.50 | |
| 3-(a-Naphthoxy)lacticacid | 1573.95 | 1654.82 | 1670.53 | |
| 3beta-Hydroxychol-4-en-24-oicAcid | 2396.36 | 2463.59 | 2635.50 | |
| 3E,5E-tridecadienoicacid | 123931.63 | 100908.07 | 141527.00 | |
| 3-hexenal | 3004.89 | 2838.22 | 3138.06 | |
| 3-Hydroxy-N-glycyl-2,6-xylidine(3-Hydroxyglycinexylidide) | 42569.23 | 38463.14 | 31571.14 | |
| 3-ketopalmiticacid | 6514.93 | 6743.87 | 6777.60 | |
| 3-Methylamino-1,2-propandiol | 14207.21 | 12431.05 | 13995.00 | |
| 3-methyl-hexanoicacid | 2143.16 | 2054.14 | 2641.96 | |
| 3-Nitrotyrosine | 14556.13 | 12646.97 | 12906.23 | |
| 3-oxo-4-pentenoicacid | 7050.96 | 4626.17 | 6801.19 | |
| 3-oxo-4-pentenoicacid+2.3765612 | 8394.67 | 7964.92 | 7151.45 | |
| 3-oxo-4-pentenoicacid+2.409796 | 18462.67 | 19136.83 | 19905.17 | |
| 3-oxo-4-pentenoicacid+2.7539575 | 3003.79 | 2432.71 | 3034.08 | |
| 4,6-Diamino-5-formamidopyrimidine | 6909.93 | 6827.47 | 6475.83 | |
| 4-Aminobutyraldehyde | 44571.38 | 51884.64 | 47796.27 | |
| 4-Aminobutyraldehyde+5.195078 | 31851.10 | 41533.40 | 32637.43 | |
| 4-Aminobutyraldehyde+5.277363 | 44059.37 | 54400.70 | 41004.30 | |
| 4-Aminobutyraldehyde+5.375335 | 27931.19 | 20774.40 | 20029.00 | |
| 4-Aminobutyraldehyde+5.6039686 | 17614.19 | 9446.25 | 11060.86 | |
| 4-Aminobutyraldehyde+5.848556 | 8027.56 | 7939.42 | 8859.88 | |
| 4-Aminophenyl1-thio-beta-D-glucuronide | 75529.10 | 83606.13 | 66506.40 | |
| 4-Aminophenyl1-thio-beta-D-glucuronide+2.5971124 | 11316.06 | 15347.00 | 15170.44 | |
| 4-Aminophenyl1-thio-beta-D-glucuronide+2.8369641 | 26909.77 | 39058.48 | 26923.59 | |
| 4-dodecynoicacid | 20593.76 | 27292.60 | 43139.46 | |
| 4-Guanidinobutanoate | 4079.13 | 5406.43 | 5553.63 | |
| 4-hydroxyenanthoicacid | 3372.05 | 4310.78 | 1988.06 | |
| 4-Hydroxyindole | 3335.67 | 3486.27 | 4002.93 | |
| 4-Hydroxypyridine | 3909.06 | 4890.20 | 3649.50 | |
| 4-Hydroxypyridine+3.0643036 | 97871.10 | 90148.87 | 147621.40 | |
| 4-Hydroxypyridine+4.290232 | 2860.37 | 2190.33 | 2542.64 | |
| 5,6-DiHETrE-EA | 6947.35 | 8200.68 | 5633.83 | |
| 5,6-Dihydrouridine | 8645.60 | 7497.45 | 6600.93 | |
| 5,7-nonadienoicacid | 5754.86 | 2836.19 | 3561.00 | |
| 5,7-nonadienoicacid+1.1411649 | 2429.78 | 2544.13 | 1832.38 | |
| 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidaz... | 3832.59 | 5353.21 | 4486.31 | |
| 5beta-cholestane | 3613.20 | 3455.35 | 3020.90 | |
| 5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid | 8590.72 | 7524.65 | 8735.08 | |
| 5-Hydroxypyrazinamide | 4791.05 | 8913.62 | 7656.28 | |
| 5-Methylcytosine | 2733.38 | 2342.50 | 2281.63 | |
| 5^-Methylthioadenosine | 9170.62 | 9597.00 | 8343.08 | |
| 5^-Methylthioadenosine+2.0272343 | 11454.65 | 8778.29 | 10460.29 | |
| 5-oxo-7-decynoicacid | 3117.23 | 3539.14 | 3237.36 | |
| 5-S-Cysteinyldopamine | 1459.71 | 1568.86 | 1535.52 | |
| 6,8-dihydroxy-octanoicacid | 2574.44 | 2594.40 | 2523.88 | |
| 6-Formylindolo[3,2-B]carbazole | 6572.96 | 8343.21 | 10548.61 | |
| 6-hydroxy-2-hexynoicacid | 11718.00 | 9959.00 | 16452.40 | |
| 7alpha-(Thiomethyl)spironolactone | 7087.37 | 4290.33 | 4957.81 | |
| 7-Aminoclonazepam | 143768.70 | 148980.77 | 150165.73 | |
| 7-Desmethylprazosin | 3641.69 | 3813.82 | 4695.74 | |
| 8-Amino-7-oxononanoate | 40528.54 | 13333.52 | 15310.88 | |
| 8-AminoCaprylicacid | 73915.77 | 60202.90 | 57761.57 | |
| 8-AminoCaprylicacid+6.1462584 | 3439.12 | 2825.68 | 2249.27 | |
| 8-Hydroxypromazine | 4706.47 | 5721.97 | 4783.37 | |
| 8-methoxy-13-hydroxy-9,11-octadecadienoicacid | 18269.67 | 18685.13 | 18391.93 | |
| 9-amino-nonanoicacid | 1888.48 | 2108.10 | 2095.07 | |
| 9-hexadecen-1-ol | 5290.38 | 4236.24 | 5983.12 | |
| 9-oxo-2E-decenoicacid | 2339.20 | 2654.53 | 2703.87 | |
| 9-oxo-2E-decenoicacid+1.1382291 | 2274.50 | 2304.70 | 2731.67 | |
| 9-pentadecen-1-ol | 2104.59 | 2318.06 | 1784.62 | |
| (9R,13R)-1a,1b-dihomo-jasmonicacid | 2133.26 | 2041.62 | 2160.76 | |
| ACECLIDINE | 22136.43 | 9879.50 | 11337.13 | |
| Acetamide | 2680.70 | 3303.25 | 3687.62 | |
| Acetamide+2.171166 | 3482.38 | 3325.64 | 2477.75 | |
| Acetamide+2.8501768 | 3036.00 | 2562.56 | 3272.75 | |
| Acetoin | 5547.87 | 5988.87 | 6667.59 | |
| Acetoin+1.1832042 | 4516.67 | 4570.12 | 2782.45 | |
| Acetoin+1.2121301 | 5243.78 | 5771.09 | 5287.68 | |
| Acetoin+1.6291414 | 18563.40 | 19786.63 | 21828.60 | |
| ACETYLTYROSINEETHYLESTER | 1918.50 | 1810.06 | 1878.47 | |
| Acipimox | 61148.67 | 52643.40 | 54535.63 | |
| Acrylicacid | 3270.07 | 4207.60 | 4410.27 | |
| Adenine | 18514.80 | 19288.93 | 18586.40 | |
| a-Glucose | 77785.77 | 50757.96 | 72842.34 | |
| AlaLeu | 5167.23 | 5587.97 | 5945.80 | |
| AlanineDimer | 2996.76 | 2734.38 | 2284.00 | |
| Allocortol | 4847.40 | 6624.82 | 6195.47 | |
| Allopurinol-1-ribonucleoside | 111028.03 | 148610.57 | 140732.53 | |
| Allysine | 39277.93 | 32275.92 | 34034.58 | |
| alpha-Ketopantoicacid | 2592.00 | 2325.89 | 2336.43 | |
| alpha-Ketopantoicacid+1.846147 | 3000.82 | 2889.14 | 2470.07 | |
| AMBELLINE | 2918.20 | 6017.92 | 2827.78 | |
| Anandamide(20:2,n-6) | 42799.57 | 57364.66 | 61309.10 | |
| Anandamide(20:2,n-6)+1.2057526 | 12637.21 | 23655.15 | 21327.53 | |
| ANCITABINE | 5303.93 | 6779.17 | 6949.07 | |
| ARECOLINE | 20383.34 | 5496.10 | 21590.11 | |
| ArgGluGlu | 4109.71 | 4238.00 | 3305.68 | |
| AsnAspHis | 5963.59 | 8217.74 | 7753.93 | |
| AspHisCys | 2650.34 | 2675.30 | 2541.61 | |
| AspSerTrp | 1500.44 | 1652.33 | 1655.85 | |
| Atenolol | 23869.57 | 29349.17 | 24313.70 | |
| AVOCADENEACETATE | 6516.30 | 6946.23 | 7069.55 | |
| AVOCADENEACETATE+2.1598163 | 3214.85 | 2420.89 | 3080.94 | |
| Barbital | 3645.06 | 2829.64 | 4067.24 | |
| Benserazide | 8211.46 | 9153.63 | 10597.87 | |
| BERGENIN | 3452.00 | 4586.23 | 3653.93 | |
| beta-Alanine | 6642.33 | 9095.70 | 7601.97 | |
| beta-vinylacrylicacid | 4889.64 | 6984.78 | 5486.95 | |
| beta-vinylacrylicacid+2.5160997 | 17183.41 | 18480.17 | 16241.78 | |
| Betaxolol(hydroxylation) | 6178.50 | 4701.65 | 5799.00 | |
| bicyclo-PGE2 | 3188.00 | 2091.50 | 3208.04 | |
| Bilirubin | 15007.23 | 18304.50 | 16769.70 | |
| Bis(2-hydroxypropyl)amine | 71167.93 | 93202.13 | 83412.80 | |
| Bis(2-hydroxypropyl)amine+5.2876635 | 57994.94 | 54602.33 | 37715.92 | |
| Bis(2-hydroxypropyl)amine+5.4374814 | 68732.50 | 70416.72 | 67722.73 | |
| Bis(2-hydroxypropyl)amine+5.586841 | 106809.83 | 106395.73 | 118420.10 | |
| Bis(2-hydroxypropyl)amine+5.7725563 | 9717.13 | 13491.18 | 8288.25 | |
| B-Octylglucoside | 7359.03 | 6693.29 | 6686.27 | |
| B-ureidoisobutyricacid | 2164.50 | 1860.60 | 2413.69 | |
| C17Sphinganine | 30882.47 | 31421.62 | 29911.52 | |
| Cadaverine | 2297.42 | 2783.50 | 2777.40 | |
| Cadaverine+2.9010873 | 9507.93 | 10229.40 | 10524.00 | |
| Caffeine | 351769.09 | 470099.92 | 565717.04 | |
| carisoprodol | 5670.52 | 6958.93 | 6805.50 | |
| cefamandolenafate | 16376.23 | 18475.60 | 17368.59 | |
| Chlorambucil | 5449.79 | 5229.47 | 5456.70 | |
| Chloramphenicolalcohol | 118008.50 | 105141.44 | 85995.67 | |
| Clofazimine | 1711.33 | 1939.19 | 2679.92 | |
| Creatine | 153021.77 | 230041.00 | 187681.67 | |
| Creatinine | 9338127.56 | 9669246.69 | 8484065.67 | |
| Creatinine+4.0809956 | 8095245.97 | 7253909.73 | 9611961.03 | |
| Creatinine+6.952171 | 3697.29 | 2865.60 | 4672.50 | |
| Creatinine+6.9548173 | 5810.93 | 7330.31 | 6047.11 | |
| cyclohexylammonium | 2780.15 | 2780.45 | 2956.62 | |
| cyclohexylammonium+4.5735426 | 9230.50 | 9377.55 | 12259.50 | |
| cyclohexylammonium+4.575918 | 9204.56 | 13992.62 | 8842.70 | |
| cyclohexylammonium+4.9548774 | 27600.67 | 32960.37 | 23083.10 | |
| Cyclopenthiazide | 1746.50 | 1599.12 | 1498.25 | |
| CysAsnThr | 2248.85 | 2057.80 | 3311.12 | |
| Cytarabine | 8683.86 | 9522.32 | 11686.77 | |
| Cytosine | 4823.25 | 4541.83 | 3817.09 | |
| Cytosine+3.4505904 | 7740.11 | 8235.53 | 8875.93 | |
| Cytosine+3.9714646 | 7883.07 | 8646.17 | 9103.47 | |
| D-1-Piperideine-2-carboxylicacid | 3219.92 | 2802.70 | 3156.79 | |
| D-4-Hydroxyphenylglycine | 7693.72 | 16597.59 | 9726.63 | |
| DALBERGIONE,4-METHOXY-4^-HYDROXY- | 3923.17 | 4110.57 | 2759.00 | |
| Deoxyadenosine | 1237.00 | 2320.84 | 2112.00 | |
| Desmethylnimodipine | 2901.96 | 2689.00 | 3115.15 | |
| D-Glucose | 317794.00 | 293843.43 | 417157.03 | |
| D-Homoserine | 5074.35 | 4635.91 | 7701.67 | |
| Diazepam | 32342.33 | 33552.77 | 34014.20 | |
| Diethanolamine | 2442.45 | 2750.50 | 2488.29 | |
| Diethanolamine+5.564596 | 15628.43 | 15755.07 | 15008.86 | |
| Diethanolamine+5.6714797 | 14875.18 | 14101.05 | 12703.75 | |
| Diethanolamine+5.748325 | 3666.89 | 3209.45 | 2673.19 | |
| Diethanolamine+5.846524 | 37105.53 | 39647.43 | 39697.63 | |
| Diethylpropion(metaboliteXIGlucuronide) | 4145.24 | 4221.57 | 4657.88 | |
| DihydroceramideC2 | 3686.71 | 6916.19 | 8461.18 | |
| Dihydrolevobunolol | 5887.00 | 8073.32 | 5854.40 | |
| DIHYDROROTENONE | 1856.67 | 2165.45 | 2244.06 | |
| Dihydroxyacetone(glycerone) | 24345.38 | 34426.92 | 25734.09 | |
| Dihydroxylycopene/OH-Rhodopin | 5424.30 | 5767.30 | 5022.03 | |
| dimethylsulfoxide | 5720.23 | 6970.08 | 5882.41 | |
| Dinorpromazine | 51738.40 | 63908.52 | 56263.70 | |
| DIPLOSALSALATE | 38780.14 | 38932.08 | 33363.73 | |
| Distearylphosphatidylethanolamine | 3376.10 | 3693.90 | 3839.90 | |
| D-Leucicacid | 4574.85 | 5020.00 | 3886.04 | |
| D-Leucicacid+1.786733 | 6482.48 | 6203.79 | 9445.40 | |
| D-Leucicacid+2.1470613 | 3427.94 | 2449.64 | 4594.90 | |
| dodecanamide | 6458.07 | 9525.57 | 6504.33 | |
| D-Proline | 1529.25 | 1762.85 | 1675.81 | |
| D-Proline+1.2886649 | 3542.41 | 3874.88 | 3651.68 | |
| (E)-2-Methylglutaconicacid | 147470.57 | 128967.64 | 137598.44 | |
| (E)-2-Methylglutaconicacid+2.4171734 | 148274.62 | 150014.37 | 156248.22 | |
| (E)-2-Methylglutaconicacid+2.6466348 | 184469.68 | 169740.69 | 171780.75 | |
| (E)-2-Methylglutaconicacid+2.796564 | 149236.79 | 138311.70 | 171344.38 | |
| (E)-2-Methylglutaconicacid+7.1963344 | 2120.59 | 1977.41 | 2032.11 | |
| EB1213 | 13795.56 | 11283.20 | 6862.60 | |
| Ecgonine | 3964.97 | 3556.67 | 3671.90 | |
| EPICATECHINPENTAACETATE | 1390.50 | 1986.39 | 1884.10 | |
| epsilon-Caprolactam | 165331.57 | 159813.55 | 241449.07 | |
| epsilon-Caprolactam+6.254129 | 16497.10 | 17139.96 | 16918.93 | |
| Estronesulfate | 3372.64 | 2820.78 | 3274.92 | |
| EthacrynicacidM1 | 2870.80 | 2561.28 | 2359.11 | |
| Ethambutolaldehyde | 6546.30 | 5240.17 | 4732.33 | |
| Ethanolamine | 2458.07 | 2515.60 | 2553.13 | |
| Ethanolaminephosphate(Phosphoethanolamine) | 3796.92 | 3406.65 | 3420.52 | |
| Ethosuximide | 8361.77 | 4298.04 | 5350.43 | |
| Ethosuximide+2.087851 | 2780.81 | 5037.41 | 3397.94 | |
| Ethyleneglycol | 4058.95 | 4317.76 | 4093.68 | |
| FISETINIDOL | 10377.25 | 8295.65 | 8425.52 | |
| Fluoresceinmonoglucuronide | 9925.43 | 7495.21 | 7834.61 | |
| fluphenazineenanthate | 2179.27 | 2348.25 | 2060.22 | |
| Formimino-L-glutamicacid | 13510.36 | 11433.33 | 11877.57 | |
| Formimino-L-glutamicacid+5.156737 | 2129.50 | 2121.77 | 2174.56 | |
| Furafylline | 8231.50 | 17285.15 | 9086.33 | |
| GABOXADOL | 4764.50 | 3197.53 | 3155.40 | |
| Galalpha1-3Galbeta1-4GlcNAcbeta-Sp | 3094.00 | 2425.08 | 2111.39 | |
| Galbeta1-4GlcNAcbeta-Sp | 12618.27 | 13335.55 | 11809.97 | |
| Galbeta1-4GlcNAcbeta-Sp+1.1554335 | 6749.00 | 5587.23 | 5803.81 | |
| gamma-Aminobutryicacid | 7947.40 | 6751.10 | 9114.17 | |
| GlnHisPhe | 8534.56 | 8293.00 | 7236.00 | |
| GlnLysGlu | 6497.57 | 7431.38 | 8257.89 | |
| GlnProLys | 4450.12 | 2841.50 | 4438.22 | |
| Glucosamine | 152980.44 | 150354.79 | 168318.96 | |
| GluGlnAsn | 5453.50 | 4792.24 | 5167.91 | |
| Glutamicacidg-semialdehyde | 4294.53 | 4279.70 | 4227.87 | |
| Glutaral(Glutaraldehyde) | 6732.27 | 6338.67 | 6742.37 | |
| Glutaral(Glutaraldehyde)+1.3310467 | 3113.67 | 3916.05 | 3116.21 | |
| Glutaral(Glutaraldehyde)+1.4975418 | 3083.34 | 2998.92 | 2849.04 | |
| Glutaral(Glutaraldehyde)+2.2141192 | 2160.37 | 2249.76 | 2156.17 | |
| Glutarylglycine | 6017.77 | 5703.79 | 6040.03 | |
| Glycyl-L-leucine | 6348.71 | 4938.83 | 46428.36 | |
| GlyGlyAsp | 3306.62 | 2358.88 | 2215.23 | |
| GlyGlyGly | 6483.56 | 6969.17 | 4804.76 | |
| GlyLysSer | 2248.77 | 4813.13 | 1955.73 | |
| Glymidine | 1981.88 | 2230.00 | 1853.79 | |
| GPEtn(13:0/15:0)[U] | 2270.29 | 1701.84 | 1828.60 | |
| GPEtn(18:1(11Z)/18:1(9Z))[U] | 47887.44 | 54975.12 | 119833.42 | |
| GPEtn(18:1(11Z)/18:1(9Z))[U]+1.866684 | 108296.61 | 47113.94 | 58802.39 | |
| GPEtn(18:1(11Z)/18:1(9Z))[U]+2.269305 | 8540.00 | 4849.94 | 5578.79 | |
| GPEtn(18:1(11Z)/18:1(9Z))[U]+2.4521847 | 23961.73 | 12135.50 | 17380.60 | |
| GPEtn(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[U] | 66313.28 | 62970.75 | 29118.70 | |
| GPEtnNMe(18:1(9Z)/18:1(9Z))[U] | 3112.81 | 3188.65 | 2496.70 | |
| GPIns(16:0/18:1(9Z)) | 21496.60 | 13333.60 | 19609.17 | |
| GPIns(16:0/18:1(9Z))+2.818267 | 48857.55 | 20655.89 | 27848.04 | |
| GPIns(17:0/14:1(9Z)) | 2339.33 | 2604.10 | 2575.35 | |
| Granisetronmetabolite1 | 4924.87 | 2451.00 | 5359.80 | |
| GRAYANOTOXINI | 13023.29 | 8912.88 | 8694.88 | |
| GuanidinosuccinicAcid | 1610.07 | 1744.40 | 1655.35 | |
| GUVACINE | 1792.89 | 2504.87 | 2087.61 | |
| HAEMATOXYLIN | 2343.21 | 1729.80 | 1938.24 | |
| Harmalol | 2137.42 | 1842.53 | 2310.33 | |
| Harmalol+1.3159521 | 2607.73 | 2546.77 | 2250.80 | |
| Hydromorphone | 14370.33 | 28021.44 | 19762.64 | |
| Hydroxyhydroquinone | 42386.35 | 36958.53 | 40090.40 | |
| Hydroxyhydroquinone+2.445746 | 58015.58 | 56297.36 | 58298.86 | |
| Hydroxylysine | 4038.45 | 2730.83 | 3436.13 | |
| Hypoxanthine | 1138533.33 | 1110587.73 | 1144419.57 | |
| Hypoxanthine+2.7886465 | 13975.00 | 15130.22 | 15889.50 | |
| Hypoxanthine+2.8924232 | 110041.60 | 157692.60 | 110447.50 | |
| IleAla | 2129.17 | 2869.88 | 2502.82 | |
| Indoleacrylicacid | 5301.45 | 4703.88 | 7517.58 | |
| Indoleacrylicacid+5.5617023 | 4950.81 | 6895.14 | 4519.88 | |
| Indospicine | 13538.13 | 8060.38 | 13649.52 | |
| isoamylnitrite | 15830.21 | 12531.05 | 12384.37 | |
| isoamylnitrite+1.4061962 | 11252.48 | 11584.52 | 10563.57 | |
| isoamylnitrite+6.4072356 | 4622.56 | 9001.26 | 6267.41 | |
| Isobutylglycine | 18534.76 | 17663.88 | 30293.84 | |
| Isobutyrylglycinemethylester | 9903.10 | 20097.47 | 14272.27 | |
| Isoleucine | 6333.63 | 6115.17 | 5023.10 | |
| Isoleucine+5.8270445 | 12592.30 | 13375.60 | 14687.20 | |
| Isoniazid | 5412.74 | 7080.78 | 8963.54 | |
| ISOPIMPINELLIN | 4079.91 | 4376.18 | 4815.77 | |
| Isoquinoline | 4435.27 | 3784.16 | 2807.00 | |
| ISOSAFROLE | 6427.61 | 3759.28 | 6006.62 | |
| ISOSAFROLE+1.0990015 | 9246.63 | 9167.30 | 9246.23 | |
| L-4-Hydroxy-3-methoxy-a-methylphenylalanine | 7621.57 | 8537.46 | 8971.25 | |
| L-Alaninen-butylester | 6961.50 | 6651.43 | 9499.73 | |
| L-arabitol | 43907.73 | 50089.79 | 43373.90 | |
| L-DOPA | 8852.36 | 6728.53 | 8655.14 | |
| L-DOPA+1.5934027 | 5216.36 | 5619.43 | 6090.55 | |
| Leucine | 5376.59 | 3245.14 | 3761.47 | |
| Leucine+1.5613806 | 34222.40 | 34643.27 | 33671.03 | |
| Leucine+5.754839 | 19029.57 | 20864.00 | 20979.60 | |
| LeuThr | 22192.84 | 17199.17 | 21591.27 | |
| LEVULINICACID,3-BENZYLIDENYL- | 14681.10 | 16539.10 | 14131.83 | |
| L-Glutamicaciddibutylester | 5575.70 | 2495.48 | 3128.67 | |
| L-Glutamicacidn-butylester | 168612.43 | 161895.40 | 170286.77 | |
| Lidocaine | 7092510.90 | 3801557.10 | 1082313.07 | |
| Linoleamide | 9578.62 | 19486.95 | 13499.33 | |
| LUPANYLACID | 7264.54 | 5887.64 | 7374.67 | |
| LysAsnPro | 4767.93 | 4825.96 | 5887.60 | |
| LysLeuSer | 12413.60 | 12727.10 | 11967.80 | |
| LysTrpPro | 10198.94 | 4451.50 | 4269.64 | |
| Mannitol | 32359.37 | 51268.30 | 33085.44 | |
| MeadAcid-EA | 8965.86 | 17312.84 | 18019.21 | |
| MELOXICAM | 13420.80 | 14611.37 | 13615.60 | |
| Meradimate | 2351.29 | 2274.12 | 1911.10 | |
| Meradimate+2.886999 | 3260.50 | 3242.09 | 3424.39 | |
| MetAlaHis | 2365.00 | 2891.96 | 3121.35 | |
| MetAlaHis+2.5042598 | 7290.17 | 11958.73 | 8940.23 | |
| Methionine | 14349.67 | 11591.97 | 13546.93 | |
| Methionine+5.8419194 | 2021.84 | 1934.23 | 2117.50 | |
| MetHisLys | 3172827.67 | 3135194.93 | 3084411.07 | |
| METHOXYVONE | 2792.00 | 2896.87 | 2661.30 | |
| Methylglyoxal | 4265.75 | 4498.00 | 5035.00 | |
| Methylglyoxal+2.7206578 | 2944.75 | 4832.04 | 3251.88 | |
| Methylo-methoxyhippuricacid | 2589.00 | 3034.46 | 3555.26 | |
| monodesmethylchlorpheniramine | 3757.32 | 3712.00 | 3886.04 | |
| monodesmethylchlorpheniramine+1.789466 | 3020.85 | 2864.25 | 3927.10 | |
| MYCOPHENOLICACID | 4354.19 | 2657.20 | 5360.25 | |
| myo-Inositol | 3647.00 | 2815.47 | 3622.44 | |
| myo-Inositol+2.8432112 | 158983.62 | 109613.21 | 192598.00 | |
| myo-Inositol+2.9682543 | 7392.68 | 10722.05 | 11270.68 | |
| Myristaldehyde | 4173.81 | 5121.76 | 8365.26 | |
| N-(1,1-dimethyl-2-hydroxy-ethyl)arachidonoylamine | 15474.81 | 25061.62 | 20914.08 | |
| N1-Acetylspermidine | 5948.67 | 6906.77 | 6555.27 | |
| N1,N4-Diacetylsulfanilamide | 2225.52 | 3757.00 | 2375.55 | |
| N2,N2-Dimethylguanosine | 8489.64 | 8146.10 | 8053.27 | |
| N-Acetyl-p-benzoquinonimine | 3951.20 | 10135.04 | 4748.79 | |
| Nalidixicacid | 5546.40 | 6669.27 | 5112.83 | |
| N-Didesethylquinagolidesulfate | 4937.21 | 4951.52 | 4571.57 | |
| Ne-Methyl-L-lysine | 10528.15 | 6692.30 | 5946.18 | |
| Netilmicin | 83701.73 | 52269.07 | 143075.87 | |
| Nevirapine | 3236.40 | 2527.50 | 3008.15 | |
| N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine | 4709.12 | 3246.38 | 3417.84 | |
| n-HexanoicAcid | 8536.79 | 13353.70 | 8240.53 | |
| N-HISTIDYL-2-AMINONAPHTHALENE(betaNA) | 51918.07 | 50458.10 | 48053.97 | |
| Niacinamide | 11942.81 | 8494.17 | 10988.05 | |
| Niacinamide+6.1205544 | 4610.04 | 4973.43 | 4559.75 | |
| Nitrosobenzene | 4547.88 | 4199.96 | 3925.52 | |
| N-Methyl-2-pyridone-5-carboxamide(Nudifloramide) | 147141.64 | 130971.17 | 120081.30 | |
| N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)+1.9801685 | 104044.35 | 108704.19 | 104934.25 | |
| n-methylnicotinamide | 9583.37 | 11611.20 | 10494.93 | |
| N,N-Didemethylchlorpromazine | 44475.00 | 30411.95 | 18859.18 | |
| N,N-dimethylhistidine | 6450.97 | 8145.62 | 10424.67 | |
| N,N-Dimethyltryptamine(DMT) | 3557.40 | 3351.79 | 3362.20 | |
| Norpropoxyphene | 5230.27 | 5070.37 | 5240.93 | |
| Norpropoxyphene+5.748672 | 2866.88 | 2658.23 | 2431.47 | |
| N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoylamine | 3237.76 | 4149.56 | 3308.67 | |
| NYLIDRIN | 7916.94 | 6908.93 | 8872.22 | |
| Octane | 1982.70 | 3357.34 | 2750.74 | |
| OctanoicAcid | 2264.73 | 2670.86 | 2801.68 | |
| o-Hydroxyaniline | 3818.89 | 3551.46 | 4183.52 | |
| OXYQUINOLINE | 4815.39 | 6860.05 | 5399.65 | |
| p-Aminobenzoicacid | 12553.22 | 8901.81 | 11732.93 | |
| PantothenicAcid | 123819.47 | 135252.73 | 153670.97 | |
| Pentamidine | 5321.48 | 4180.62 | 3892.07 | |
| PGE2alphadimethylamine | 25114.87 | 51661.27 | 100235.25 | |
| Phenylalanine | 34588.04 | 37223.12 | 38334.22 | |
| Phenylethylmalonamide(PEMA) | 15733.07 | 13364.14 | 14192.19 | |
| Phenylmethylmethylketone | 13955.07 | 14464.80 | 13386.57 | |
| Phosphoricacid | 3609.53 | 4068.50 | 3581.03 | |
| PhthalicacidMono-2-ethylhexylEster | 54364.03 | 62577.47 | 55294.63 | |
| p-HYDROXYCINNAMALDEHYDE | 3405.85 | 3473.19 | 3297.19 | |
| p-Hydroxyfelbamate | 2540.53 | 2166.93 | 2131.36 | |
| Pinacidil | 24414.20 | 22303.13 | 25299.50 | |
| Pinacidil+1.399643 | 4556.46 | 4853.52 | 4501.80 | |
| Pinacidil-N-Oxide | 1806.45 | 1906.18 | 1748.39 | |
| Poloxalene | 2102.35 | 2404.71 | 2093.92 | |
| Pregnenolonesulfate | 17956.03 | 16473.33 | 17343.03 | |
| ProHis | 5097.21 | 5324.90 | 9208.83 | |
| Proline | 3043.39 | 2910.90 | 4319.93 | |
| Proline+6.318923 | 3947.75 | 2911.75 | 3840.27 | |
| Promazine | 3100.19 | 1934.00 | 2127.53 | |
| PROPOXUR | 4975.16 | 6357.20 | 4908.00 | |
| ProPro | 6038.92 | 3825.16 | 6555.84 | |
| ProVal | 5447.00 | 5521.12 | 7096.29 | |
| Pteridine | 7905.54 | 7032.32 | 7135.00 | |
| PTERIN-6-CARBOXYLICACID | 5943.55 | 5729.57 | 4868.20 | |
| Pyrazinoicacid | 7977.40 | 6935.33 | 7164.38 | |
| Pyridine | 14360.46 | 13243.55 | 11613.72 | |
| Pyridoxamine | 12219.77 | 9817.13 | 10652.03 | |
| Pyridoxamine+1.8529507 | 2705.67 | 2245.08 | 1684.00 | |
| Pyroglutamicacid | 3334.93 | 4480.17 | 4098.80 | |
| Pyroglutamicacid+6.857936 | 8530.80 | 22791.33 | 15517.20 | |
| QH2 | 5259.97 | 5771.34 | 5483.37 | |
| QUERCETINTETRAMETHYL(5,7,3^,4^)ETHER | 4824.00 | 4480.71 | 4956.18 | |
| Queuine | 3209.21 | 3735.25 | 3229.17 | |
| Quinone | 5544.94 | 4592.22 | 5779.39 | |
| Quinone+2.749271 | 7681.53 | 7514.00 | 5995.94 | |
| resorcinolsulfoxide | 10474.91 | 12580.85 | 10399.37 | |
| Ribothymidine | 8994.00 | 7209.39 | 10548.47 | |
| RO40-5966(MethylmibefradilMetabolite) | 2718.61 | 2486.56 | 2799.80 | |
| ROSIGLITAZONE | 1612.44 | 1447.33 | 1658.06 | |
| ROXITHROMYCIN | 34982.81 | 28497.00 | 20665.69 | |
| Saccharopine | 4143.12 | 4284.18 | 4086.42 | |
| Secobarbital | 10604.97 | 9801.93 | 10429.66 | |
| SerArgSer | 2993.82 | 2699.55 | 2869.91 | |
| SerTrpArg | 2302.62 | 2288.22 | 2175.25 | |
| SIBUTRAMINE | 2425.21 | 2390.27 | 2477.47 | |
| sn-1,2-Dioctanoylglycerol | 56907.47 | 58572.07 | 58439.10 | |
| Succinicanhydride | 13112.87 | 10570.79 | 12533.90 | |
| SUCCINYLSULFATHIAZOLE | 3540.60 | 4126.19 | 3055.12 | |
| Sulfaquinoxaline | 14867.07 | 18801.97 | 15728.64 | |
| Sulfaquinoxaline+2.4875205 | 6071.15 | 5759.44 | 8052.67 | |
| Sulfaquinoxaline+2.8356538 | 7245.13 | 9395.03 | 6871.23 | |
| Sulisobenzone | 3624.23 | 4674.29 | 5017.25 | |
| Terephthalicacid | 4345.57 | 4177.93 | 4395.87 | |
| Tetrahydrofuran | 6559.13 | 8202.70 | 8191.63 | |
| TG(17:2(9Z,12Z)/18:0/22:3(10Z,13Z,16Z))[iso6] | 1636.86 | 1826.43 | 1704.21 | |
| Theobromine | 9746.00 | 10854.52 | 12402.58 | |
| Thymine | 3262.25 | 3109.13 | 3180.08 | |
| Tranexamicacid | 25091.10 | 63794.46 | 10342.48 | |
| Tranexamicacid+1.6785449 | 12883.95 | 6449.80 | 14691.85 | |
| Tranexamicacid+6.7117825 | 12443.79 | 9464.43 | 15502.70 | |
| Trimethylamine | 1823.26 | 1685.17 | 1885.03 | |
| TrimethylamineN-oxide | 6233.33 | 6305.67 | 5781.10 | |
| Triparanol | 344157.57 | 497270.63 | 194661.00 | |
| Trolamine | 3713.50 | 2436.54 | 3468.42 | |
| TROMETHAMINE | 11716.10 | 12449.75 | 12200.36 | |
| Tuberonicacid | 7079.13 | 6745.20 | 7091.33 | |
| Tyrosine | 2430.33 | 2864.26 | 2961.53 | |
| TyrPro | 12646.43 | 12117.95 | 6789.05 | |
| TyrTyrThr | 3778.17 | 2731.12 | 2719.11 | |
| Uracil | 13304.97 | 14644.40 | 16559.67 | |
| Urea | 1321697.87 | 1394962.97 | 1259882.20 | |
| Urea+5.5551605 | 4160.00 | 3771.10 | 4030.59 | |
| Urea+5.805285 | 3417.87 | 3885.00 | 4018.00 | |
| URETHANE | 5611.21 | 5673.57 | 6176.33 | |
| URETHANE+4.806315 | 3233.32 | 2931.82 | 3248.71 | |
| Uridine | 347180.23 | 300439.37 | 308427.73 | |
| Uridine+3.6324756 | 10575.21 | 15529.21 | 17219.43 | |
| Urocanicacid | 10329.60 | 10980.90 | 10464.57 | |
| Urocanicacid+2.9059389 | 14299.32 | 13320.75 | 8945.42 | |
| URSINICACID | 2973.83 | 2949.66 | 2953.03 | |
| VALERYLSALYCILATE | 1520.00 | 1813.12 | 1590.00 | |
| Valine | 13000.27 | 17226.77 | 12884.37 | |
| Valine+6.607372 | 249418.77 | 249457.93 | 333506.00 | |
| Vidarabine | 8545.30 | 6582.47 | 7288.27 | |
| Vigabatrin | 2877.25 | 3382.80 | 4770.54 | |
| Vigabatrin+3.9734793 | 2974.05 | 1654.67 | 1885.38 | |
| Visnagin | 1477.94 | 1444.83 | 1461.85 | |
| Zalcitabine | 7003.43 | 6625.65 | 7303.26 |
Factors:
| F1 | Cognitive Status:AD |
| F2 | Cognitive Status:CN |
| F3 | Cognitive Status:MCI |
