Data for ST003434
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 |
|---|---|---|---|---|---|---|
| 2-Hydroxybutyric 17 | 2052.64 | 750.14 | 932.77 | 171.30 | - | |
| 2-Hydroxybutyric 57 | 388612.56 | 234469.71 | 252971.35 | 21976.65 | 16387.77 | |
| 3-Hydroxybutyric 17 | 34205.66 | 16405.20 | 3120.45 | 1974.66 | 114.78 | |
| 3-Hydroxybutyric 59 | 16377621.53 | 8675995.94 | 1508875.37 | 677439.77 | - | |
| 3-Hydroxyisobutyric 73 | 1553444.56 | 929362.55 | 696921.67 | 248267.24 | 1181.89 | |
| 3PGA 97 | 238297.72 | 427642.43 | 92293.77 | 60757.76 | 11362.76 | |
| Acetic PAR | 4746989.75 | 1094317.15 | 1426987.45 | 1504528.84 | 2650134.77 | |
| Acetic PAR ATTN | 648721.29 | 155177.70 | 204359.44 | 196054.75 | 292174.83 | |
| Acetyl-CoA 408 | - | 589.29 | 1336.27 | 174.94 | - | |
| Acetyl-CoA 461 | 814.26 | 214.30 | 1391.61 | 59.79 | - | |
| Acetyl-CoA 79 | 1353.42 | 2259.71 | 3101.63 | 904.23 | 199.69 | |
| alpha-Cyclodextrin 101 | - | 1978.86 | - | - | - | |
| alpha-Cyclodextrin 161 | 1560.99 | 1470.17 | 526.74 | 471.65 | - | |
| AMP 193 | 33118.18 | 36681.53 | 43823.34 | 30267.54 | - | |
| AMP 79 | 741901.64 | 832964.51 | 897035.32 | 670334.03 | 1744.51 | |
| Ascorbic 157 | 8996.08 | 16938.44 | 7611.54 | 14651.24 | 80101.49 | |
| Ascorbic 79 | 4917.08 | 1639.27 | 2974.59 | 10594.83 | 12457.29 | |
| Asparagine 113 | 180473.33 | 84734.83 | 217338.68 | 201569.51 | 1185593.83 | |
| Aspartic 115 | 45729.30 | 57815.00 | 58756.48 | 97741.41 | 1776410.71 | |
| Aspartic 88 | 162217.22 | 221818.97 | 205220.08 | 357269.81 | 6711127.10 | |
| Benzoic 77 | 26236.11 | 25289.99 | 31221.82 | 44542.13 | 114967.27 | |
| Butyric PAR | 210963.76 | 202833.36 | 139308.77 | 77160.41 | 1632014.51 | |
| Butyryl-CoA 408 | - | 64.71 | 156.55 | 70.96 | - | |
| Butyryl-CoA 79 | 1507.04 | 1551.46 | 1780.89 | 3371.24 | 215.81 | |
| C75 209 | 13439.23 | 11157.90 | 9579.97 | 11154.31 | 5545.31 | |
| CDP | 6990.38 | 9153.50 | 1908.66 | 6737.95 | 2572.39 | |
| Cellobiose 161 | 125730.30 | 72387.33 | 302940.27 | 137772.12 | 297089.75 | |
| Cholic 343 | 238508.34 | 138362.79 | 126825.75 | 1888.97 | 264.72 | |
| cis-Aconitic 111 | 2855571.17 | 1134902.09 | 1055636.15 | 722577.11 | 2054.70 | |
| cis-Aconitic 85 | 1229795.12 | 489880.19 | 449772.29 | 318254.65 | 31973.28 | |
| Citraconic 85 | 11475.95 | 10842.02 | 10313.00 | 28107.02 | 27914.20 | |
| Citric 87 | 27944400.86 | 9547390.79 | 13702885.68 | 7610932.01 | 485660.03 | |
| Citric/Isocitric 111 | 97271220.43 | 38980692.61 | 51116368.82 | 29750201.83 | 901149.37 | |
| Citric/Isocitric 173 | 9207088.65 | 3913239.96 | 6098891.80 | 4501744.77 | 90671.87 | |
| Citrulline 131 | 4621026.89 | 2509199.42 | 3852688.49 | 3916497.78 | 17394.45 | |
| Coenzyme A 408 | 252.71 | 333.41 | 1918.20 | 176.98 | - | |
| Coenzyme A 79 | 1400.39 | 1668.71 | 2403.25 | 742.58 | 532.83 | |
| Cystine 120 | 1287562.93 | 432020.26 | 416951.76 | 575530.39 | 7307082.45 | |
| Cystine 74 | 344732.65 | 113723.42 | 113993.15 | 159672.20 | 1908393.93 | |
| [D3] Acetic PAR | 12459481.57 | 7199699.15 | 8073077.70 | 7695276.55 | 6883616.62 | |
| Deoxyuridine 111 | 133271.75 | 147681.77 | 103190.71 | 52066.06 | 634.15 | |
| dGDP 79 | 293172.27 | 261789.15 | 393506.90 | 1041033.09 | 12117.28 | |
| DHAP 79 | 247354.53 | 105646.71 | 202342.46 | 88557.49 | 558.15 | |
| DHAP 97 | 269890.42 | 91055.44 | 236854.66 | 68987.81 | - | |
| EDTA 273 | 59133821.84 | 52708497.59 | 53474385.62 | 34199076.26 | 4977.78 | |
| Ethanolamine phosphate 63 | 13877.68 | 19112.77 | 13945.34 | 10301.68 | 227.71 | |
| Ethanolamine phosphate 79 | 204391.01 | 291866.30 | 165172.30 | 146707.41 | 7006.31 | |
| Ethyl sulfate 80 | 2995.60 | 3476.01 | 2698.38 | 4555.55 | - | |
| Ethyl sulfate 97 | 9760.75 | 6657.59 | 11928.52 | 19272.49 | 2439.30 | |
| FAD 517 | 2200.34 | 1995.19 | 1432.92 | 986.99 | - | |
| FAD 79 | 42665.92 | 39435.60 | 27921.59 | 16779.58 | 357.10 | |
| FAICAR 79 | 3656.58 | 1881.00 | 1004.79 | 11445.01 | 1556.82 | |
| Fasnall 178 | 1260.62 | 214.72 | 1946.08 | 102509.14 | 400.09 | |
| fMet 128 | 15641.84 | 13265.02 | 19734.51 | 143278.78 | 873.88 | |
| Folic 311 | 524.66 | 710.31 | 518.02 | 459.23 | 1754587.90 | |
| Formic PAR | 2835292.03 | 3285670.12 | 3559504.96 | 2737575.53 | 7646177.38 | |
| Formyl-CoA 408 | 214.20 | 401.71 | 256.84 | 212.16 | 199.67 | |
| Formyl-CoA 79 | 716.79 | 630.89 | 1373.64 | 649.81 | 196.90 | |
| Fructose-1,6-bisphosphate 177 | - | - | - | - | - | |
| Fructose-1,6-bisphosphate 97 | 705.22 | 403.87 | 852.67 | 1238.09 | 1592.02 | |
| Fructose 89 | 50506.46 | 37299.97 | 54516.57 | 49855.55 | 46618.61 | |
| Fumaric 71 | 678656.04 | 553215.78 | 916119.95 | 672361.94 | 13883.51 | |
| Glucono-1,5-lactone 129 | 6941.61 | 2155.80 | 11016.92 | 3282.54 | 22238.02 | |
| Glucose 1-phosphate 151 | 2000.49 | 1286.02 | 2025.63 | 642.35 | 433.11 | |
| Glucose 1-phosphate 79 | 114322.46 | 59591.04 | 148554.75 | 92233.18 | - | |
| Glucose 59 | 13663402.61 | 12948781.07 | 32213083.49 | 17453458.32 | 120970391.05 | |
| Glucose 6-phosphate 139 | 61098.77 | 16735.69 | 6939.69 | 9056.12 | - | |
| Glucose 6-phosphate 97 | 651800.80 | 322808.25 | 138856.83 | 256930.52 | 6361.43 | |
| Glucose 71 | 5348502.06 | 5016623.68 | 12588441.11 | 6824769.99 | 52278712.16 | |
| Glucose 89 | 19891219.71 | 18715307.13 | 45425316.58 | 24303467.73 | 162052252.15 | |
| Glutamic 102 | 860579.13 | 991394.03 | 751499.17 | 590247.35 | 9235921.94 | |
| Glutamic 128 | 195935.90 | 230055.07 | 180079.84 | 115157.43 | 2061840.87 | |
| Glycerol 1-phosphate 79 | 95986.83 | 130691.76 | 120656.30 | 60434.13 | 4651.51 | |
| Glycerol 2-phosphate 79 | - | - | - | 1756.99 | 2159.86 | |
| Glycerol 3-phosphate 79 | 1013681.26 | 972882.29 | 1923687.00 | 1175075.10 | 4236.63 | |
| Glyoxylic 45 | 22884.53 | 20249.42 | 26058.64 | 52711.57 | 5331.05 | |
| GMP 79 | 51672.58 | 70722.44 | 48571.55 | 81573.66 | 4544.49 | |
| GSSG 179 | 88440.16 | 122234.61 | 130483.28 | 133075.80 | 1031.15 | |
| GSSG 306 | 1079389.78 | 1520241.05 | 1497840.51 | 1440740.29 | 19756.42 | |
| HEPES 107 | 342.54 | 336.55 | 371.55 | 357.58 | 812640.14 | |
| HEPES 80 | 640.76 | 1538.84 | 618.91 | 557.32 | 29689741.82 | |
| Hippuric 134 | 87118.46 | 40215.72 | 83664.72 | 17497.44 | 2765.04 | |
| HMG-CoA 408 | 198.07 | 797.59 | 232.40 | 172.59 | 240.99 | |
| HMG-CoA 426 | 100.16 | 499.14 | - | - | - | |
| Homocysteic 80 | 2145.46 | 1676.94 | 2379.89 | 5086.82 | 4103.48 | |
| IMP 79 | 83586.58 | 99159.88 | 106313.04 | 80836.50 | 698.50 | |
| Indole-3-carboxylic 116 | 113994.42 | 119471.68 | 126732.03 | 54711.16 | 57740.67 | |
| Isocitric 117 | 1893788.41 | 671934.28 | 787418.59 | 631020.01 | 11451.23 | |
| Isocitric 73 | 3437580.73 | 1220996.04 | 1532141.24 | 1214151.06 | 15589.60 | |
| Itaconic 41 | 1317.37 | 1041.72 | 1208.25 | 1739.10 | 1323.39 | |
| Itaconic 85 | 22659.79 | 9233.72 | 20444.92 | 18991.55 | 9765.49 | |
| Ketoglutaric 101 | 1009197.59 | 658464.62 | 1011620.91 | 1632790.54 | 288465.74 | |
| Ketoglutaric 57 | 601967.96 | 345720.49 | 734483.41 | 569883.59 | 272366.07 | |
| Lactic 71 | 2257306.79 | 1704965.08 | 2594254.52 | 1362197.27 | 2537.93 | |
| Lactic 87 | 165415012.02 | 135548390.31 | 186427495.06 | 83719440.29 | 264284.61 | |
| Lauroyl-CoA 408 | 172.02 | 231.44 | 256.94 | 461.46 | 117.82 | |
| Lipoic 137 | 121.75 | - | 365.13 | - | 288.08 | |
| Lipoic 171 | 999.81 | 604.65 | 636.43 | 300.38 | 80987.36 | |
| Maleic 27 | - | - | - | - | - | |
| Maleic 71 | 35038.15 | 29218.79 | 28059.04 | 46730.43 | 120773.10 | |
| Malic 115 | 11264583.91 | 9118698.64 | 15750290.54 | 12233058.06 | 283291.93 | |
| Malic 71 | 3619931.81 | 2971237.72 | 5153690.74 | 3978790.97 | 55956.47 | |
| Malonic 59 | 145771.04 | 61880.87 | 56870.78 | 41194.01 | 29689.39 | |
| Malonyl-CoA 408 | 200.74 | 417.22 | 377.80 | 340.15 | 75.40 | |
| Malonyl-CoA 426 | - | - | 144.90 | 397.06 | - | |
| Mannitol 89 | 129358.12 | 64182.19 | 205459.47 | 248780.54 | 284180.27 | |
| Mannose 59 | 9234017.76 | 10536828.59 | 24080879.36 | 13045353.52 | - | |
| Mannose 95 | 287478.52 | 343296.89 | 715922.70 | 395708.71 | - | |
| Methylcrotonyl-CoA 408 | 174.26 | 214.55 | 167.11 | 303.25 | - | |
| Methylcrotonyl-CoA 79 | 1460.16 | 1112.94 | 2135.41 | 2219.87 | 210.73 | |
| Methylmalonic 55 | 7028.76 | 2864.14 | 5144.60 | 762.84 | 318.48 | |
| Methylmalonic 73 | 97720.57 | 28911.65 | 73839.72 | 11729.21 | 6346.48 | |
| Mevalonate pyrophosphate 79 | 3609.74 | 2786.92 | 2909.60 | 10323.74 | 1026.07 | |
| myo-Inositol 161 | 267725.94 | 295077.34 | 174427.14 | 181166.80 | 1845154.31 | |
| Myristic PAR | 2241489.49 | 1521288.36 | 629055.06 | 392530.96 | 62116.65 | |
| Myristoyl-CoA 408 | 118.29 | 156.44 | 259.51 | 397.62 | 117.23 | |
| N-Acetylcysteine 120 | - | - | 179.03 | 522.07 | - | |
| N-Acetylcysteine 84 | 1204.53 | 954.80 | 2755.80 | 1673.35 | 532.78 | |
| N-Acetylglycine 74 | 361991.14 | 303440.48 | 118517.28 | 13786.45 | 2339.19 | |
| N-Acetyl-L-aspartic 156 | 30644.49 | 32689.69 | 48344.17 | 36635.43 | - | |
| N-Acetyl-L-aspartic 88 | 171233.19 | 181239.13 | 203947.00 | 129773.54 | 1401.24 | |
| N-Acetylleucine 130 | 601874.30 | 517112.46 | 394660.72 | 119700.00 | 11164.92 | |
| NAD+ 273 | 2865.91 | 4346.15 | 8382.37 | - | - | |
| NAD+ 540 | 27975.79 | 43348.99 | 37114.50 | 2055.80 | 94.60 | |
| NADH 335 | - | - | 378.50 | - | - | |
| NADH 408 | 1875.60 | 1272.76 | 2425.64 | 312.22 | 109.09 | |
| NADP+ 134 | 136.74 | 420.55 | 179.11 | - | - | |
| NADP+ 408 | 1058.40 | 2309.70 | 357.18 | 131.61 | - | |
| NADP+ 620 | 4201.20 | 9543.46 | 1847.39 | 494.24 | 365.53 | |
| NADPH 328 | 202.98 | 63.21 | 75.21 | - | - | |
| NADPH 408 | 463.43 | 656.08 | 626.50 | 216.40 | 354.51 | |
| N-Formylleucine 114 | 22664.56 | 11054.71 | 17828.50 | 9879.07 | 5344.30 | |
| O-Acetylserine 116 | 181557.05 | 157978.19 | 145353.73 | 99989.99 | 2020.06 | |
| Octanoic PAR | 789499.84 | 650420.08 | 452850.67 | 1092074.15 | 477218.24 | |
| Oleoyl-CoA (18:1) 79 | 308.05 | 420.31 | 371.76 | 517.51 | 402.54 | |
| O-Phospho-L-serine 79 | - | 240.24 | - | - | - | |
| O-Phospho-L-serine 97 | 5530.11 | 5528.95 | 3058.16 | 1229.91 | 806.67 | |
| Orotic 111 | 503119.89 | 368694.54 | 305507.13 | 566079.48 | 10360.20 | |
| Orotic 67 | 6988.41 | 5139.85 | 5896.68 | 8207.29 | 2612.25 | |
| Oxalic 61 | 107653.73 | 106075.46 | 117002.14 | 162229.88 | 151932.92 | |
| Oxaloacetic 87 | 151167.61 | 15631.77 | 8008.31 | 13102.87 | 3544.55 | |
| Palmitic PAR | 23729422.56 | 19931919.32 | 8755491.73 | 6012239.95 | 504481.75 | |
| Palmitoleic PAR | 6573148.73 | 5565547.71 | 2295424.76 | 782238.99 | 29410.85 | |
| Palmitoleyl-CoA (16:1) 79 | 140.31 | 231.46 | 239.25 | 520.10 | - | |
| Palmitoyl-CoA (16:0) 79 | 302.48 | 261.43 | 261.75 | 516.66 | 118.29 | |
| Pemetrexed 297 | 387.79 | 383.62 | 537.44 | 723.06 | 518.63 | |
| Pemetrexed 321 | - | - | - | - | - | |
| Penicillin G 289 | 1828.33 | 1611.56 | 1310.97 | 3551.49 | 4722.12 | |
| PEP 79 | 200378.47 | 414763.00 | 208708.52 | 28145.48 | 2819.55 | |
| Phenol Red 195 | - | - | - | - | 5037606.31 | |
| Phenol Red 93 | 523.87 | 499.37 | 761.21 | 561.02 | 5863654.18 | |
| Phenylalanine 147 | 3997828.20 | 3324087.45 | 3209791.30 | 1451617.96 | 12941921.81 | |
| Phenylalanine 72 | 1510678.55 | 1197914.06 | 1232797.29 | 575921.71 | 5285156.89 | |
| Phenyllactic 147 | 56688.26 | 34690.73 | 65937.20 | 26239.89 | 6802.17 | |
| Phosphocreatine 79 | 267894.35 | 275547.43 | 58403.20 | 138065.01 | 768.28 | |
| Propionic PAR | 556389.69 | 438183.49 | 419336.46 | 1122739.13 | 87206.25 | |
| Propionyl-CoA 408 | 194.60 | 187.53 | 339.88 | 132.80 | 259.97 | |
| Pyroglutamic 82 | 111541.01 | 339662.95 | 46095.27 | 31863.37 | 1687067.51 | |
| Pyruvic 32 | 91470.20 | 109335.10 | 72347.36 | 197461.15 | 1551570.12 | |
| Riboflavin 243 | 259.58 | 214.92 | 250.67 | 369.14 | 1940.07 | |
| S-2-hydroxyisocaproic 113 | 1219.92 | 801.10 | 392.72 | 350.47 | 125.79 | |
| S-2-hydroxyisocaproic 85 | 100491.65 | 53537.67 | 44533.66 | 31177.46 | 6557.24 | |
| Saccharin 42 | 4579.96 | 4847.33 | 5191.90 | 4750.86 | 5063.66 | |
| Sorbitol 71 | 90234.65 | 46821.47 | 153052.67 | 190103.30 | 238741.33 | |
| Stearic PAR | 871243.91 | 638852.88 | 553813.83 | 256363.75 | 58179.43 | |
| Succinic 73 | 8844526.17 | 1157504.84 | 10983194.36 | 4194264.67 | 78845.97 | |
| Succinic 99 | 1132213.33 | 143539.78 | 1387812.47 | 536053.47 | 12455.67 | |
| Succinyl-CoA 408 | 247.39 | 647.64 | 171.99 | 182.25 | 86.42 | |
| Sucrose 89 | 17253.89 | 24197.01 | 71323.21 | 50900.85 | 3711.27 | |
| Sunset Yellow 2- 171 | 1490.65 | 1551.14 | 1065.78 | 866.54 | 785.20 | |
| Tartrazine 2- 211 | 990.87 | 1773.76 | 196.03 | 97.31 | 3499.75 | |
| Taurine 80 | 21932776.79 | 20511802.14 | 18708397.82 | 13558371.21 | 28594.55 | |
| Trehalose 59 | 12094.62 | 11102.61 | 32269.04 | 20636.40 | 52010.52 | |
| UDP 111 | 3378.57 | 4266.98 | 2486.14 | 5912.46 | 279.07 | |
| UDP 79 | 28028.96 | 36430.27 | 19263.40 | 67064.65 | 4309.70 | |
| UDP-glucose 273 | 6298.78 | 9509.91 | 5651.39 | 3601.44 | - | |
| UDP-glucose 323 | 92859.17 | 147803.49 | 84520.34 | 53827.98 | 233.30 | |
| UDP-N-acetyl-D-glucosamine 79 | 49739.47 | 40498.64 | 48163.64 | 22680.53 | 491.59 | |
| Uric 124 | 17506870.27 | 12938551.02 | 16628930.08 | 7923386.36 | 1560.63 | |
| Uric 96 | 6452496.13 | 4894520.77 | 6325705.52 | 2935678.24 | - | |
| Uridine 111 | 3238345.67 | 1400394.37 | 3879817.25 | 1545222.49 | 663.17 | |
| UTP 79 | 8332.48 | 11951.22 | 15623.47 | 34913.90 | 1859.42 | |
| Valeric PAR | 345321.72 | 279149.34 | 179248.75 | 266693.27 | 370707.06 | |
| Xanthine 108 | 10203454.64 | 1989386.55 | 8156360.55 | 4187049.26 | 2709.56 | |
| Xanthosine 151 | 1454619.22 | 235616.79 | 2013436.66 | 51816.36 | 572.79 |
Factors:
| F1 | Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus |
| F2 | Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus |
| F3 | Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall |
| F4 | Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA |
| F5 | Sample source:NA | Sample Type:QC | Drug Treatment:NA |
