Data for ST001385
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 |
|---|---|---|---|---|---|---|
| 10-Hydroxydecanoate | 3574.59 | 8000.58 | 7389.48 | 6278.87 | 6832.66 | |
| 2,3-Dihydroxybenzoate | - | 5743.03 | 3284.55 | 2876.58 | 5591.76 | |
| 2-Hydroxybutyrate | 3194.19 | 65585.31 | 51501.17 | 49409.77 | 58466.60 | |
| 2-Hydroxyphenylacetate / P-Hydroxyphenylacetate | - | 17275.60 | 13444.41 | 15437.07 | 20156.32 | |
| 2-Methylglutarate | 1368.13 | 10106.34 | 12042.79 | 10706.77 | 13868.93 | |
| 2-Methylmaleate / Itaconate | 2257.87 | 119525.45 | 45179.03 | 44206.82 | 69946.94 | |
| 2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-MBP (Mono-... | - | 4145.21 | 4889.96 | 4634.80 | 4342.57 | |
| 2-Undecanone | 2793.59 | 3741.98 | 3290.20 | 3336.75 | 3573.09 | |
| 3-(2-Hydroxyphenyl)Propanoate | - | 20637.11 | 13058.40 | 12591.98 | 19012.19 | |
| 3,4-Dihydrox benzoic acid | - | 2962.07 | 6192.55 | 6252.66 | 3891.53 | |
| 3-hydroxyanthranilic acid | - | 2941.92 | 1659.90 | 1732.05 | 2017.38 | |
| 3-Hydroxybenzoate | - | 20912.19 | - | 4099.47 | 16249.51 | |
| 3-Hydroxyphenylacetate | - | 10023.49 | 7191.64 | 4913.73 | 7418.36 | |
| 3-Methoxy-4-Hydroxymandelate | - | 31394.97 | 33011.84 | 30664.48 | 26699.84 | |
| 3-Methoxytyramine | 185091.69 | 162720.14 | 167141.15 | 202812.58 | 160822.21 | |
| 3-Methyl-2-Oxindole | - | 5437.99 | 6441.91 | 6687.54 | 5172.90 | |
| 3-Methyl-2-Oxovalerate | - | 32707.65 | 8085.56 | 15532.94 | 29823.46 | |
| 4-Hydroxybenzoate | 3483.70 | 15607.68 | 15483.05 | 14419.76 | 13209.01 | |
| 4-methylcatechol | - | 2018.83 | 2557.19 | 2924.21 | 2206.81 | |
| 4-Quinolinecarboxylate | - | 10309.75 | 4044.14 | 4275.88 | 14551.07 | |
| 5-Hydroxyindoleacetate | - | 12562.62 | 13624.70 | 13575.50 | 10586.24 | |
| 6-Carboxyhexanoate | 2072.60 | 68537.39 | 67180.31 | 64219.36 | 57474.46 | |
| Adipate / 3-Methylglutarate | 2950.88 | 33218.18 | 31591.01 | 28836.27 | 67863.40 | |
| Anthranilate / 4-Aminobenzoate | - | 8182.78 | 13553.23 | 13305.68 | 10264.38 | |
| Arachidate | 3180.24 | 5632.18 | 5744.24 | 4094.66 | 6227.15 | |
| Arachidonic Acid | 5884.29 | 5930.70 | 5384.82 | 5433.92 | 5703.20 | |
| Azelate | 15925.16 | 307110.56 | 127621.56 | 133639.88 | 207634.75 | |
| Bisphenol S | 25906.24 | - | 16577.94 | 18019.16 | - | |
| Butyl Paraben | 38482.64 | 38164.61 | 35108.56 | 35728.61 | 37126.28 | |
| Caprylate | 6599.14 | 16639.59 | 10826.64 | 13104.13 | 14405.37 | |
| Cholate | 183294.45 | 184556.93 | 160003.01 | 155201.77 | 164483.10 | |
| Cholesterol Sulfate | 30272.17 | 27383.70 | 41724.64 | 43973.44 | 36883.65 | |
| Cortisol | - | 1671.44 | 3548.14 | 5846.63 | 2442.76 | |
| Cortisone | - | - | - | 7579.20 | - | |
| cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate... | - | 658498.34 | 2839.07 | 4034.82 | 530941.53 | |
| cx-MiNP (MCOP) (Mono(2,6-dimethyl-6-carboxyhexyl) phthalate) | - | 3974.32 | 5446.67 | 3400.77 | 4382.93 | |
| Dehydroepiandrosterone Sulfate | - | 163219.00 | 26727.59 | 29806.70 | 248463.89 | |
| Dodecanedioic acid | 27696.07 | 28748.74 | 31413.97 | 29813.77 | 26754.33 | |
| Eicosapentaenoate | 3826.94 | 4702.11 | 3969.77 | 3685.26 | 4268.42 | |
| Estriol | - | 542639.82 | 376825.38 | 381304.31 | 319761.82 | |
| Ethyl glucuronide | - | 82072.67 | 19236.41 | 21849.14 | 118566.26 | |
| Ethylmalonate | - | 25284.79 | 13240.81 | 13877.54 | 11573.07 | |
| Ethyl sulfate | 2950.35 | 202359.29 | 123280.19 | 138662.40 | 243157.56 | |
| Ferulate | - | 6906.06 | - | 1593.03 | 3672.62 | |
| Glycocholate | - | - | 1152.34 | 2528.33 | 503.30 | |
| Glycolithocholic acid | 1853.85 | 2242.20 | 1594.28 | 1433.05 | 2048.93 | |
| Guaiacol | - | 16703.17 | 11427.00 | 11277.70 | 21063.09 | |
| Heptadecanoate / Hexadecanol | 3240.28 | 4489.62 | 5026.69 | 3609.94 | 4695.41 | |
| Hippurate | 7285.74 | 8264143.76 | 7982902.10 | 7474899.34 | 6446950.07 | |
| Homogentisate | - | 6411.92 | 4633.35 | 21253.07 | 8680.55 | |
| Homovanillate | - | 10623.55 | 13393.53 | 12154.37 | 10173.26 | |
| Hydroxyphenyllactate/ Phenylacetate | - | 177333.53 | 157477.96 | 149935.48 | 186314.15 | |
| Indole-3-Acetate | - | 3858.04 | 5274.68 | 5333.90 | 4919.84 | |
| Indole-3-Carboxylic acid | - | - | 1749.62 | 1325.37 | 3460.75 | |
| Indoxyl Sulfate | 9494.30 | 3569843.21 | 3900254.42 | 3944984.76 | 3512949.79 | |
| Kynurenate | - | 31079.10 | 31775.13 | 30379.76 | 32154.80 | |
| Laurate | 7541.74 | 8134.42 | 7041.47 | 7106.54 | 7186.56 | |
| Linoleate | 9279.06 | 9545.76 | 10037.27 | 8702.90 | 9993.61 | |
| LysoPC(16:0) | 5810.85 | 8173.22 | 3197.01 | 2566.25 | 4281.78 | |
| LysoPC(18:0) | 2909.49 | 3845.83 | 2481.81 | 2391.93 | 2724.46 | |
| Maleate | 2017.36 | 102084.39 | 22004.17 | 20702.91 | 30867.73 | |
| Mandelate | - | 17268.52 | 15362.07 | 15248.01 | 20384.78 | |
| MBP (Mono-n-butyl phthalate) / MiBP (Mono-isobutyl phthalate... | 5669.49 | 5188.20 | 5686.64 | 6114.71 | 5760.94 | |
| m-Coumaric acid | - | 3300.30 | 2575.10 | 2950.18 | 3526.22 | |
| MECPP (Mono-(2-ethyl-5-carboxypentyl) phthalate) | - | 5664.59 | 2930.51 | 3584.72 | 2384.85 | |
| MEHP (Mono-2-ethylhexyl phthalate) | 4971.12 | 6077.58 | 3734.83 | 3759.21 | 4276.12 | |
| MEP (Mono-ethyl phthalate) | 7376.76 | 15732.78 | 18122.16 | 8687.14 | 12661.90 | |
| Methyl Paraben | - | - | 2160.30 | 1879.87 | 2923.13 | |
| Myristate | 10756.27 | 12327.30 | 11195.31 | 13352.77 | 10859.24 | |
| N-Acety-L-Leucine | - | 5334.73 | 5802.09 | 5809.65 | 5105.62 | |
| N-Acetylphenylalanine / Indole-3-Ethanol | - | 5704.06 | 6185.73 | 5414.45 | 5488.47 | |
| Oleamide | 89428.32 | 90424.51 | 78325.02 | 73739.02 | 82247.91 | |
| Oleate / Elaidate / Petroselinate | 61875.96 | 74903.22 | 75432.13 | 61191.24 | 76346.46 | |
| Omega-Hydroxydodecanoate | 4172.11 | 3848.01 | 3206.62 | 3999.13 | 2936.91 | |
| Oxoadipate | - | 48255.31 | 16569.56 | 25277.83 | 36145.62 | |
| Oxoglutarate | - | 1189588.03 | 317216.80 | 594073.12 | 424114.34 | |
| Palmitate | 114403.48 | 192928.81 | 205438.87 | 158329.07 | 219367.93 | |
| Palmitoleic acid | 17000.53 | 21389.18 | 22500.06 | 16581.50 | 18419.08 | |
| Perfluorooctanoic acid | 16895.89 | 17060.98 | 15585.62 | 15498.53 | 15450.60 | |
| Phenylacetylglutamine | 7680.64 | 5113545.36 | 7713157.79 | 7125782.46 | 5559577.21 | |
| Phenylglyoxylic acid / 2-Hydroxy-4-(Methylthio)Butanoate | - | 7722.29 | 3390.55 | 2662.94 | 5705.45 | |
| Phthalic acid | 3720.62 | 8291.54 | 6179.40 | 6232.31 | 6993.50 | |
| Pregnenolone Sulfate | - | 3886.50 | 5012.74 | 4253.37 | 3381.92 | |
| Riboflavin | - | 5636.61 | 10210.81 | 9266.09 | 8716.55 | |
| Rosmarinate | - | 4984.50 | 14470.77 | 22157.09 | - | |
| Salicylate | 10467.01 | 77498.51 | 13534.31 | 9137.48 | 40083.36 | |
| Salsolinol | 18527.32 | 16775.91 | 16412.29 | 15661.51 | 16515.29 | |
| Sebacic acid | 32488.73 | 75349.48 | 42459.60 | 44905.97 | 45600.96 | |
| Sorbate | - | 14070.74 | 11043.18 | 11870.76 | 12138.54 | |
| Stearic acid | 96259.64 | 221762.65 | 249291.72 | 141646.53 | 273562.29 | |
| Suberate | 6396.09 | 121442.50 | 66068.34 | 65680.66 | 78888.35 | |
| Taurodeoxycholic acid | 2161.37 | 4154.73 | 3352.51 | 3668.62 | 3404.54 | |
| Trans-Resveratrol | - | 1627.63 | - | 1667.49 | - | |
| trans,trans -Muconic acid | - | 24150.34 | 9867.97 | 10737.64 | 17651.60 | |
| Ursodeoxycholic acid | 578.40 | 807.74 | 660.94 | 752.68 | 727.26 | |
| Xanthurenate | - | 11395.00 | 7418.36 | 6775.20 | 9826.12 |
Factors:
| F1 | Factor:matrix |
| F2 | Factor:NIST |
| F3 | Factor:PooledQC |
| F4 | Factor:sample |
| F5 | Factor:UT Pool |
