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36400.00 42000.00 50700.00 31500.00 39300.00 25600.00 33500.00 49600.00 77500.00 71000.00 90400.00 599.3209 252000.00 134000.00 249000.00 488000.00 96100.00 190000.00 73100.00 93300.00 790000.00 770000.00 702000.00 2900000.00 604.0687 548000.00 575000.00 685000.00 835000.00 1010000.00 739000.00 895000.00 881000.00 695000.00 832000.00 918000.00 918000.00 606.0733 3890000.00 4470000.00 4920000.00 4830000.00 5560000.00 4900000.00 5710000.00 5210000.00 4450000.00 4880000.00 5220000.00 5220000.00 608.3218 265000.00 393000.00 520000.00 813000.00 335000.00 445000.00 261000.00 325000.00 1010000.00 1130000.00 969000.00 1730000.00 611.1428 3010000.00 5570000.00 5130000.00 4090000.00 5450000.00 2920000.00 5130000.00 5050000.00 3490000.00 4470000.00 5660000.00 6590000.00 612.3108 15700.00 76600.00 92300.00 159000.00 22900.00 88600.00 12200.00 14900.00 138000.00 237000.00 203000.00 283000.00 612.3291 405000.00 22100.00 118000.00 392000.00 22500.00 52500.00 25600.00 5980.00 865000.00 578000.00 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419000.00 512000.00 664.3426_R1 88500.00 200000.00 253000.00 406000.00 55100.00 183000.00 59300.00 94300.00 425000.00 419000.00 420000.00 665000.00 664.3426_R2 15700.00 57000.00 68300.00 77200.00 30400.00 60900.00 29200.00 45200.00 68800.00 110000.00 92600.00 142000.00 678.4026 48900.00 143000.00 284000.00 300000.00 91400.00 205000.00 76000.00 117000.00 296000.00 454000.00 480000.00 499000.00 682.3522 26100.00 28700.00 37700.00 83100.00 26900.00 27400.00 12900.00 15600.00 109000.00 99300.00 87800.00 197000.00 682.3534 9930.00 29200.00 52300.00 67100.00 8900.00 31700.00 7840.00 8170.00 62500.00 68400.00 77000.00 109000.00 682.3546 50700.00 204000.00 298000.00 371000.00 128000.00 256000.00 118000.00 162000.00 315000.00 482000.00 516000.00 572000.00 686.1410 1860000.00 1690000.00 1970000.00 2060000.00 2200000.00 2430000.00 1790000.00 1980000.00 2860000.00 1910000.00 1900000.00 2310000.00 697.3568 11100.00 14600.00 16700.00 28000.00 11700.00 16700.00 8330.00 14000.00 46100.00 39500.00 39200.00 70300.00 697.3573 111000.00 255000.00 334000.00 414000.00 169000.00 291000.00 138000.00 200000.00 470000.00 552000.00 487000.00 926000.00 704.3782 62800.00 124000.00 183000.00 311000.00 42500.00 119000.00 40500.00 55500.00 298000.00 321000.00 290000.00 545000.00 704.3804 10300.00 19800.00 32000.00 39300.00 15300.00 27200.00 12200.00 20700.00 41700.00 49100.00 53000.00 81200.00 71.0129 1330000.00 1220000.00 1230000.00 1340000.00 1320000.00 1250000.00 1430000.00 1270000.00 1210000.00 1260000.00 1310000.00 1260000.00 71.0132 336000.00 556000.00 614000.00 762000.00 399000.00 608000.00 352000.00 408000.00 559000.00 663000.00 759000.00 871000.00 722.3871 41900.00 144000.00 245000.00 300000.00 88000.00 174000.00 77200.00 98500.00 300000.00 435000.00 467000.00 548000.00 73.0288 625000.00 655000.00 687000.00 726000.00 633000.00 582000.00 590000.00 656000.00 596000.00 608000.00 638000.00 743000.00 73.0289 689000.00 760000.00 792000.00 1200000.00 930000.00 726000.00 1190000.00 885000.00 984000.00 775000.00 972000.00 833000.00 746.5092 0.00 1370.00 459000.00 19300.00 609000.00 0.00 26700.00 1550.00 469000.00 0.00 21700.00 38700.00 763.5088 2040.00 36300.00 617000.00 595000.00 761000.00 2080.00 509000.00 23800.00 40900.00 493000.00 90900.00 6150.00 766.5388 7700.00 9450.00 654000.00 7720.00 113000.00 324000.00 112000.00 17500.00 8590.00 49300.00 6530.00 7970.00 78.9583 34800.00 31500.00 38800.00 55100.00 36200.00 39600.00 130000.00 31700.00 55800.00 41000.00 46800.00 40100.00 79.9565 1630000.00 1680000.00 1840000.00 1840000.00 1810000.00 1920000.00 1800000.00 1880000.00 1750000.00 2170000.00 1890000.00 1910000.00 80.9744 2480000.00 2670000.00 2020000.00 2680000.00 2630000.00 2260000.00 2540000.00 2450000.00 2630000.00 3070000.00 2390000.00 2530000.00 82.9713 1240000.00 1190000.00 942000.00 1170000.00 1200000.00 1110000.00 1330000.00 1200000.00 1060000.00 1420000.00 1080000.00 1080000.00 821.5502 6400.00 5340.00 331000.00 184000.00 854000.00 9430.00 144000.00 9610.00 58500.00 223000.00 79400.00 21200.00 834.5120 1800.00 78100.00 0.00 0.00 113000.00 1630.00 88500.00 8820.00 65300.00 132000.00 0.00 37800.00 834.5308 6690.00 17300.00 2400000.00 1260000.00 3460000.00 30800.00 1220000.00 3030.00 113000.00 1540000.00 181000.00 21200.00 85.0288 60200.00 60700.00 81300.00 77900.00 73300.00 66100.00 75500.00 73900.00 60200.00 64600.00 83800.00 56200.00 85.0289 775000.00 743000.00 777000.00 814000.00 838000.00 908000.00 680000.00 869000.00 770000.00 926000.00 832000.00 1010000.00 857.5199 1760000.00 180000.00 648000.00 2260000.00 15900.00 226000.00 13900.00 15200.00 4220000.00 2560000.00 3040000.00 8760000.00 87.0084 2890000.00 3590000.00 3560000.00 3100000.00 3090000.00 3400000.00 2850000.00 2770000.00 3370000.00 2210000.00 2580000.00 3270000.00 88.0397 3520000.00 3590000.00 3580000.00 3480000.00 3130000.00 3200000.00 3680000.00 3230000.00 3230000.00 2970000.00 3150000.00 3250000.00 88.9359 757000.00 1130000.00 1400000.00 1950000.00 927000.00 1180000.00 930000.00 1310000.00 1410000.00 889000.00 926000.00 1450000.00 881.5191 370000.00 26900.00 119000.00 414000.00 2290.00 30000.00 1840.00 1690.00 879000.00 607000.00 541000.00 1640000.00 881.5204 33500.00 7460.00 9210.00 29100.00 5100.00 6060.00 1800.00 1840.00 59000.00 40400.00 38800.00 75400.00 882.5271 15200.00 216000.00 9790.00 23400.00 211000.00 2410.00 252000.00 14900.00 109000.00 422000.00 28600.00 110000.00 883.5267 60500.00 89300.00 311000.00 69400.00 20600.00 101000.00 25800.00 2650.00 151000.00 110000.00 85500.00 3570000.00 883.5311 8210.00 125000.00 2810.00 13500.00 119000.00 0.00 146000.00 9240.00 62100.00 249000.00 12700.00 63600.00 883.5341 1160000.00 89300.00 311000.00 1250000.00 10900.00 101000.00 13800.00 2650.00 2210000.00 1240000.00 1520000.00 3530000.00 886.6063 6570.00 81400.00 1570.00 38400.00 194000.00 0.00 161000.00 29200.00 162000.00 532000.00 8150.00 217000.00 888.6229 0.00 9390.00 616000.00 253000.00 1520000.00 0.00 268000.00 0.00 98700.00 510000.00 126000.00 112000.00 888.6232 0.00 2050.00 85000.00 16500.00 245000.00 0.00 21400.00 0.00 2440.00 36000.00 2550.00 2530.00 89.1112 652000.00 1150000.00 1500000.00 1990000.00 998000.00 1550000.00 812000.00 1900000.00 1300000.00 1160000.00 1080000.00 1410000.00 99.0083 3940000.00 4200000.00 4290000.00 4470000.00 4690000.00 5020000.00 3750000.00 4950000.00 4230000.00 5160000.00 4960000.00 5670000.00 ADENINE 1110000.00 1160000.00 1050000.00 1180000.00 1390000.00 1140000.00 1080000.00 1450000.00 1130000.00 1160000.00 1380000.00 1890000.00 ALDOPENTOSE 294000.00 301000.00 305000.00 325000.00 436000.00 355000.00 348000.00 323000.00 345000.00 381000.00 286000.00 387000.00 ALPHA-HYDROXYISOBUTYRIC ACID 1170000.00 1530000.00 1580000.00 2180000.00 2060000.00 1580000.00 1820000.00 1820000.00 1530000.00 1580000.00 1780000.00 2260000.00 Arachidonic Acid (20:4) 29700000.00 1010000.00 7020000.00 25600000.00 47200.00 2500000.00 39200.00 49600.00 49900000.00 32000000.00 29300000.00 67500000.00 Ascorbic acid 1140000.00 29800000.00 35300000.00 24700000.00 56900000.00 1290000.00 32300000.00 90300000.00 957000.00 1170000.00 30600000.00 39700000.00 ASPARTATE 221000000.00 235000000.00 247000000.00 209000000.00 244000000.00 223000000.00 239000000.00 219000000.00 216000000.00 222000000.00 219000000.00 229000000.00 AZELAIC ACID 134000.00 173000.00 219000.00 232000.00 301000.00 195000.00 366000.00 195000.00 195000.00 183000.00 249000.00 218000.00 BOC-L-Tyrosine_R1 61100000.00 64300000.00 67900000.00 65000000.00 69200000.00 64000000.00 65500000.00 66700000.00 61800000.00 64800000.00 67000000.00 67900000.00 BOC-L-Tyrosine_R2 42800000.00 44900000.00 48700000.00 45500000.00 48700000.00 46000000.00 47500000.00 48100000.00 43800000.00 45300000.00 48100000.00 48100000.00 CITRAMALATE 192000.00 236000.00 267000.00 264000.00 316000.00 230000.00 234000.00 266000.00 204000.00 254000.00 225000.00 277000.00 CITRATE 24300000.00 26000000.00 30600000.00 30900000.00 30100000.00 25000000.00 32100000.00 30300000.00 23400000.00 26700000.00 32700000.00 24200000.00 CITRIC ACID-13C6 19600000.00 14600000.00 17100000.00 15700000.00 18800000.00 15900000.00 18500000.00 17900000.00 14900000.00 17600000.00 17600000.00 18800000.00 CMP 1440000.00 1670000.00 1930000.00 2530000.00 2360000.00 2350000.00 4110000.00 2050000.00 2120000.00 2090000.00 2690000.00 1880000.00 CREATINE 42500000.00 45400000.00 50900000.00 48700000.00 56100000.00 53300000.00 49000000.00 55200000.00 47100000.00 53600000.00 55300000.00 53500000.00 CYTIDINE 2520000.00 3000000.00 3260000.00 2510000.00 3330000.00 2740000.00 2400000.00 3230000.00 2070000.00 2800000.00 2990000.00 2570000.00 DIHYDROXYACETONE PHOSPHATE 25400000.00 20500000.00 18900000.00 16700000.00 17500000.00 19200000.00 19900000.00 16700000.00 16800000.00 19100000.00 12600000.00 14300000.00 Docosahexaenoic Acid (22:6) 7250000.00 99400.00 1160000.00 4630000.00 15200.00 409000.00 16700.00 4810.00 12300000.00 6820000.00 5940000.00 18600000.00 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 27600000.00 26700000.00 28000000.00 26000000.00 28700000.00 26400000.00 29100000.00 26500000.00 26700000.00 27800000.00 25700000.00 24700000.00 D-SACCHARIC ACID 1480000.00 1230000.00 1320000.00 1940000.00 1670000.00 1690000.00 1390000.00 1130000.00 1070000.00 1320000.00 1230000.00 1220000.00 ETHYLMALONIC ACID 593000.00 681000.00 711000.00 523000.00 633000.00 699000.00 613000.00 632000.00 574000.00 647000.00 592000.00 634000.00 Fumaric Acid 7770000.00 9640000.00 9620000.00 10500000.00 10400000.00 9630000.00 8180000.00 10700000.00 8220000.00 9400000.00 10300000.00 12200000.00 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 2390000.00 2600000.00 2410000.00 2010000.00 2330000.00 2480000.00 2700000.00 2120000.00 2770000.00 2030000.00 2420000.00 2580000.00 GLUCOSE/FRUCTOSE_R1 36400000.00 37000000.00 33000000.00 38900000.00 40300000.00 34800000.00 36100000.00 37500000.00 36700000.00 39800000.00 35500000.00 35800000.00 GLUCOSE/FRUCTOSE_R2 12000000.00 12500000.00 11200000.00 13100000.00 13800000.00 11600000.00 12500000.00 12400000.00 12100000.00 13200000.00 11900000.00 11700000.00 GLUTATHIONE 50000000.00 38200000.00 43500000.00 52000000.00 46200000.00 62100000.00 41200000.00 52700000.00 57900000.00 55400000.00 49000000.00 54100000.00 GLYCERALDEHYDE/LACTATE 449000000.00 512000000.00 485000000.00 455000000.00 454000000.00 483000000.00 456000000.00 396000000.00 520000000.00 397000000.00 398000000.00 494000000.00 GLYCERIC ACID 5250000.00 5200000.00 6320000.00 5890000.00 6100000.00 6190000.00 3840000.00 7190000.00 4570000.00 5830000.00 6540000.00 10000000.00 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 18800000.00 23100000.00 27200000.00 31500000.00 20600000.00 17400000.00 20900000.00 28900000.00 20200000.00 22300000.00 28700000.00 21700000.00 GLYCOLATE 2700000.00 2830000.00 2290000.00 2590000.00 2030000.00 1930000.00 2580000.00 2080000.00 2560000.00 1750000.00 2250000.00 1990000.00 Guanosine 6000000.00 6310000.00 6650000.00 11400000.00 5350000.00 8250000.00 11000000.00 5260000.00 9000000.00 5680000.00 10000000.00 3290000.00 HOMOVANILLATE 1380000.00 1690000.00 1370000.00 1860000.00 1660000.00 1640000.00 1530000.00 2320000.00 1190000.00 1540000.00 1890000.00 1530000.00 HYPOXANTHINE 94300000.00 102000000.00 107000000.00 102000000.00 114000000.00 104000000.00 105000000.00 112000000.00 95100000.00 103000000.00 112000000.00 114000000.00 ISOCITRIC ACID 1990000.00 2180000.00 2750000.00 2860000.00 2920000.00 2280000.00 1990000.00 2980000.00 1670000.00 2700000.00 2930000.00 2240000.00 L-2-PHOSPHOGLYCERIC ACID 1620000.00 1880000.00 1620000.00 1430000.00 1570000.00 1350000.00 1790000.00 1760000.00 1380000.00 1690000.00 1890000.00 1420000.00 LEUCINE 521000.00 732000.00 784000.00 478000.00 761000.00 811000.00 710000.00 581000.00 674000.00 662000.00 615000.00 896000.00 L-GLUTAMIC ACID 363000000.00 376000000.00 370000000.00 423000000.00 387000000.00 351000000.00 376000000.00 408000000.00 364000000.00 368000000.00 406000000.00 411000000.00 L-GLUTAMINE 46700000.00 56600000.00 66900000.00 49000000.00 51000000.00 59900000.00 53700000.00 46700000.00 51200000.00 46700000.00 45500000.00 56100000.00 Linoleic Acid (18:2) 376000.00 87300.00 153000.00 379000.00 37700.00 95300.00 32400.00 60600.00 680000.00 484000.00 548000.00 1090000.00 L-ISOLEUCINE 195000.00 280000.00 264000.00 156000.00 237000.00 298000.00 187000.00 208000.00 228000.00 211000.00 190000.00 290000.00 LL-2,6-DIAMINOHEPTANEDIOATE 787000.00 780000.00 881000.00 798000.00 763000.00 812000.00 546000.00 917000.00 634000.00 687000.00 792000.00 944000.00 L-Phenylalanine-13C6 1690000.00 1350000.00 1600000.00 1430000.00 1700000.00 1420000.00 1490000.00 1630000.00 1440000.00 1550000.00 1590000.00 1640000.00 L-Tryptophan-13C11 35700000.00 29400000.00 32000000.00 29200000.00 34500000.00 30700000.00 31900000.00 33300000.00 28600000.00 30800000.00 32000000.00 32800000.00 L-TYROSINE 2870000.00 3750000.00 3860000.00 3280000.00 4090000.00 3860000.00 3280000.00 4790000.00 3040000.00 3670000.00 4130000.00 4290000.00 L-Tyrosine-13C6 722000.00 621000.00 710000.00 630000.00 793000.00 675000.00 664000.00 754000.00 596000.00 745000.00 786000.00 787000.00 LysoPC (18:1) 1370000.00 745000.00 1320000.00 2180000.00 371000.00 953000.00 316000.00 498000.00 3130000.00 3100000.00 2790000.00 5270000.00 LysoPE (16:0) 641000.00 557000.00 1120000.00 1610000.00 473000.00 854000.00 377000.00 568000.00 2620000.00 2680000.00 2180000.00 5290000.00 LysoPE (18:0) 1630000.00 809000.00 1360000.00 2610000.00 432000.00 1070000.00 428000.00 542000.00 4030000.00 3550000.00 3430000.00 7170000.00 LysoPE (18:1)_R1 12200000.00 11300000.00 19800000.00 24000000.00 6630000.00 12800000.00 5670000.00 8050000.00 34000000.00 36400000.00 31300000.00 52000000.00 LysoPE (18:1)_R2 243000.00 65300.00 195000.00 44100.00 2020000.00 465000.00 796000.00 344000.00 40700.00 203000.00 91000.00 56700.00 LysoPE (20:4) 12900000.00 2300000.00 8600000.00 17500000.00 703000.00 3920000.00 4120000.00 329000.00 31000000.00 27200000.00 24200000.00 45400000.00 LysoPE (22:6) 18200000.00 2780000.00 10500000.00 22700000.00 4230000.00 4140000.00 6230000.00 409000.00 38200000.00 34300000.00 28800000.00 52100000.00 MALATE 160000000.00 187000000.00 185000000.00 187000000.00 193000000.00 186000000.00 164000000.00 196000000.00 168000000.00 185000000.00 189000000.00 222000000.00 Mono-(2-Ethylhexyl) Phthalate Dimer 3420000.00 1260000.00 2450000.00 4400000.00 437000.00 1860000.00 446000.00 736000.00 7170000.00 5760000.00 5400000.00 11900000.00 N-Acetylaspartylglutamic acid 37600000.00 44500000.00 54000000.00 46700000.00 55000000.00 44900000.00 49100000.00 49000000.00 39800000.00 45000000.00 45900000.00 50600000.00 N-ACETYL-DL-GLUTAMIC ACID 4150000.00 5360000.00 5660000.00 5930000.00 5960000.00 5750000.00 4600000.00 6350000.00 4660000.00 5660000.00 5970000.00 7130000.00 N-ACETYL-L-ALANINE 1200000.00 1640000.00 1420000.00 1110000.00 1230000.00 1300000.00 905000.00 1510000.00 1140000.00 1140000.00 1300000.00 1980000.00 N-ACETYL-L-ASPARTIC ACID 1140000000.00 1210000000.00 1220000000.00 1270000000.00 1190000000.00 1110000000.00 1320000000.00 1240000000.00 1180000000.00 1180000000.00 1210000000.00 1250000000.00 N-ACETYLNEURAMINATE 12200000.00 11800000.00 11000000.00 11300000.00 12400000.00 12200000.00 11000000.00 12200000.00 10700000.00 11300000.00 11700000.00 12900000.00 N-AMIDINO-L-ASPARTATE 858000.00 981000.00 1130000.00 1080000.00 1100000.00 1130000.00 1090000.00 1090000.00 890000.00 1100000.00 1120000.00 1100000.00 N-BOC-L-Aspartic Acid_R1 90400000.00 74500000.00 82200000.00 75900000.00 83300000.00 78000000.00 82800000.00 81500000.00 71900000.00 78500000.00 82000000.00 81700000.00 N-BOC-L-Aspartic Acid_R2 16200000.00 13300000.00 13600000.00 13100000.00 13600000.00 12800000.00 13900000.00 13400000.00 12100000.00 12800000.00 13200000.00 13700000.00 N-BOC-L-tert-Leucine_R1 56200000.00 51500000.00 51800000.00 50000000.00 51800000.00 48500000.00 51700000.00 53100000.00 46900000.00 47900000.00 50900000.00 51600000.00 N-BOC-L-tert-Leucine_R2 24600000.00 22700000.00 23200000.00 22400000.00 24200000.00 22200000.00 24000000.00 24300000.00 21200000.00 22600000.00 23700000.00 23800000.00 N-BOC-L-Tryptophan_R1 22200000.00 23000000.00 25300000.00 24000000.00 26200000.00 23900000.00 24900000.00 24800000.00 23400000.00 24000000.00 24200000.00 28600000.00 N-BOC-L-Tryptophan_R2 22300000.00 22400000.00 25300000.00 23700000.00 25700000.00 23500000.00 24400000.00 24300000.00 23400000.00 23700000.00 23700000.00 27300000.00 NICOTINAMIDE 1300000.00 1730000.00 1590000.00 1610000.00 1660000.00 1350000.00 1570000.00 1670000.00 1330000.00 1430000.00 1600000.00 1540000.00 N-METHYL-L-GLUTAMATE 860000.00 1080000.00 972000.00 1140000.00 1210000.00 986000.00 925000.00 1270000.00 927000.00 1160000.00 1360000.00 1150000.00 Plasmenyl-LysoPE (P-18:1) 332000.00 30300.00 110000.00 306000.00 11000.00 56400.00 8760.00 13100.00 602000.00 349000.00 317000.00 948000.00 PYRIDOXAL 464000.00 510000.00 596000.00 508000.00 714000.00 570000.00 644000.00 603000.00 485000.00 728000.00 548000.00 650000.00 Salicylic Acid-D4 5380000.00 4850000.00 5420000.00 5120000.00 5760000.00 5240000.00 5360000.00 5480000.00 4760000.00 5540000.00 5690000.00 5970000.00 SARCOSINE/BETA-ALANINE_R1 17000000.00 17900000.00 18700000.00 19100000.00 19300000.00 19400000.00 18100000.00 19600000.00 18300000.00 19100000.00 19600000.00 18800000.00 SARCOSINE/BETA-ALANINE_R2 3120000.00 3370000.00 3170000.00 2900000.00 2800000.00 2480000.00 3120000.00 2510000.00 2910000.00 2340000.00 2570000.00 2590000.00 SUCCINATE 19300000.00 22400000.00 26000000.00 37500000.00 32100000.00 24200000.00 38700000.00 30100000.00 32600000.00 27300000.00 32700000.00 29900000.00 SUCCINIC ACID-13C4 2050000.00 1680000.00 1870000.00 1490000.00 1920000.00 1910000.00 1750000.00 1940000.00 1560000.00 1980000.00 1870000.00 1980000.00 Sulfoacetaldehyde 2560000.00 2680000.00 3270000.00 2360000.00 2980000.00 2880000.00 3870000.00 2630000.00 3850000.00 2990000.00 3720000.00 3070000.00 TARTARIC ACID 158000.00 203000.00 203000.00 194000.00 258000.00 197000.00 177000.00 194000.00 170000.00 229000.00 176000.00 220000.00 TAURINE 161000000.00 161000000.00 173000000.00 165000000.00 158000000.00 179000000.00 171000000.00 163000000.00 170000000.00 164000000.00 174000000.00 167000000.00 THREONINE/HOMOSERINE 4250000.00 5390000.00 5560000.00 4760000.00 5710000.00 3740000.00 4740000.00 4580000.00 3730000.00 3640000.00 4790000.00 5820000.00 Tryptophan 7440000.00 8890000.00 9150000.00 7130000.00 8720000.00 9330000.00 7870000.00 9120000.00 7690000.00 8580000.00 8740000.00 9940000.00 Tryptophan-2,3,3-D3 17700000.00 14300000.00 15200000.00 14300000.00 15600000.00 14300000.00 15400000.00 15800000.00 13700000.00 14900000.00 15500000.00 15300000.00 URACIL 12300000.00 14000000.00 16900000.00 13100000.00 13200000.00 13100000.00 12300000.00 14600000.00 11500000.00 12800000.00 14600000.00 14900000.00 URATE 887000.00 830000.00 955000.00 1110000.00 1240000.00 1080000.00 732000.00 1380000.00 1030000.00 1140000.00 1040000.00 1910000.00 URIDINE 13400000.00 15500000.00 15800000.00 14500000.00 18700000.00 17400000.00 14300000.00 17300000.00 15300000.00 16300000.00 17100000.00 18300000.00 XANTHINE 52200000.00 55300000.00 62000000.00 53000000.00 70900000.00 62100000.00 47900000.00 68500000.00 52400000.00 63400000.00 66100000.00 68400000.00 Xylenesulfonate 53700.00 64900.00 51000.00 64300.00 102000.00 168000.00 57500.00 79700.00 775000.00 63700.00 42500.00 104000.00 metabolite_name retention index quantified m/z Local ID PubChem ID KEGG ID mass spectrum 102.0557 0.75 102.0557 103.0035 0.76 103.0035 110.9853 0.73 110.9853 111.0086 0.95 111.0086 112.9370 2.11 112.9370 114.0194 1.41 114.0194 115.0037 1.41 115.0037 116.0253 1.85 116.0253 117.0190 1.12 117.0190 118.9984 1.41 118.9984 119.0348 0.94 119.0348 121.0296 8.56 121.0296 123.0565 1.61 123.0565 124.9912 0.74 124.9912 125.0244 6.48 125.0244 126.0033 0.71 126.0033 129.0192 2.33 129.0192 130.0510 1.41 130.0510 131.0591 0.88 131.0591 131.0713_R1 8.10 131.0713 131.0713_R2 7.60 131.0713 132.0124 0.85 132.0124 132.8540 1.05 132.8540 132.8679 0.77 132.8679 132.9463 0.72 132.9463 132.9732 1.05 132.9732 133.0504 2.18 133.0504 134.0362 7.19 134.0362 134.0472 5.76 134.0472 134.8658 0.79 134.8658 135.0300 0.80 135.0300 135.0732 1.98 135.0732 135.1932 0.80 135.1932 136.0280 1.98 136.0280 137.0244_R1 9.99 137.0244 137.0244_R2 7.93 137.0244 137.0465 1.98 137.0465 138.0561 7.72 138.0561 138.9708 0.75 138.9708 140.9861 0.72 140.9861 142.9983 0.95 142.9983 143.1079 9.62 143.1079 144.0298 0.99 144.0298 144.0454 9.74 144.0454 145.0143_R1 0.95 145.0143 145.0143_R2 1.21 145.0143 145.0144 2.00 145.0144 145.0508_R1 7.05 145.0508 145.0508_R2 3.66 145.0508 145.0872 9.31 145.0872 146.0283 1.28 146.0283 147.0300 0.71 147.0300 147.0302 1.50 147.0302 147.0454 11.44 147.0454 147.0664 3.63 147.0664 147.0665 2.92 147.0665 149.0087 2.01 149.0087 149.0088 1.21 149.0088 152.0228 2.43 152.0228 154.9749 0.74 154.9749 157.0508 7.55 157.0508 157.0509 6.82 157.0509 158.9934 2.02 158.9934 159.0663 6.21 159.0663 160.0616 1.71 160.0616 161.0089_R1 2.01 161.0089 161.0089_R2 1.12 161.0089 163.0245_R1 1.07 163.0245 163.0245_R2 0.75 163.0245 163.0403 10.02 163.0403 164.0719 6.32 164.0719 165.0192_R1 8.05 165.0192 165.0192_R2 7.67 165.0192 165.0192_R3 16.46 165.0192 165.0402 0.74 165.0402 166.0175 0.95 166.0175 166.0387 0.87 166.0387 167.0350 8.52 167.0350 167.0458 1.61 167.0458 168.0289 2.43 168.0289 168.0300 10.57 168.0300 168.0433 0.72 168.0433 168.9895 8.05 168.9895 169.0869_R1 11.22 169.0869 169.0869_R2 9.75 169.0869 169.0869_R3 10.33 169.0869 169.0869_R4 10.65 169.0869 169.0870 8.46 169.0870 172.0614 2.75 172.0614 172.0615 6.74 172.0615 173.0091 2.33 173.0091 173.0092_R1 0.95 173.0092 173.0092_R2 3.14 173.0092 173.0566 1.01 173.0566 173.0816 8.57 173.0816 173.0933 0.98 173.0933 174.2794 1.42 174.2794 174.9561 1.11 174.9561 175.0243 0.91 175.0243 176.9361 0.72 176.9361 177.0400_R1 1.08 177.0400 177.0400_R2 1.19 177.0400 178.9829 0.92 178.9829 179.0195 0.77 179.0195 179.0206 1.98 179.0206 181.0365 1.98 181.0365 182.9881 9.62 182.9881 185.0215 0.76 185.0215 186.0403 2.04 186.0403 186.0451 1.21 186.0451 186.9646 0.72 186.9646 187.0008 1.20 187.0008 187.0028 2.43 187.0028 187.0056 1.99 187.0056 187.0420 1.21 187.0420 187.0722 1.27 187.0722 187.0978 9.24 187.0978 189.0043 1.12 189.0043 189.0400_R1 2.47 189.0400 189.0400_R2 1.64 189.0400 189.0516 0.76 189.0516 189.1128 8.99 189.1128 190.0176_R1 2.34 190.0176 190.0176_R2 5.30 190.0176 190.0358 0.78 190.0358 190.0360_R1 1.41 190.0360 190.0360_R2 1.99 190.0360 190.0512 11.44 190.0512 191.0200 0.80 191.0200 194.0126 1.31 194.0126 194.0826 13.32 194.0826 194.9463 0.72 194.9463 195.9917 0.78 195.9917 196.0251 10.32 196.0251 196.0282 0.73 196.0282 197.0316 2.44 197.0316 198.0403 5.10 198.0403 199.0724 1.76 199.0724 200.0565_R1 3.78 200.0565 200.0565_R2 2.77 200.0565 201.0018 1.20 201.0018 201.0026 1.71 201.0026 201.0383 1.20 201.0383 202.0904 8.65 202.0904 203.0142 1.21 203.0142 203.0677 0.89 203.0677 205.0348 2.58 205.0348 205.0349_R1 4.38 205.0349 205.0349_R2 3.08 205.0349 206.0309_R1 1.22 206.0309 206.0309_R2 0.89 206.0309 206.1036 0.97 206.1036 207.0147 0.80 207.0147 208.9841 1.14 208.9841 208.9851_R1 2.43 208.9851 208.9851_R2 2.09 208.9851 209.0667 0.82 209.0667 210.9822 2.43 210.9822 212.9786 8.05 212.9786 213.0155 11.27 213.0155 213.0265 2.43 213.0265 213.0767 8.22 213.0767 213.0774 8.46 213.0774 214.0482 0.70 214.0482 215.1290 10.45 215.1290 216.9987 1.12 216.9987 217.0117 9.13 217.0117 217.0159 1.85 217.0159 217.0830 1.53 217.0830 218.0304 1.35 218.0304 218.0666 3.15 218.0666 218.1029 6.63 218.1029 219.0146 0.95 219.0146 221.1545 13.99 221.1545 221.9846 0.72 221.9846 222.0778 7.59 222.0778 223.0458 0.71 223.0458 223.1344_R1 11.61 223.1344 223.1344_R2 10.51 223.1344 223.1344_R3 11.05 223.1344 226.9964 0.96 226.9964 228.0511 1.44 228.0511 228.0641 0.72 228.0641 228.9944 9.50 228.9944 228.9961 0.96 228.9961 228.9962 2.26 228.9962 235.0095 0.80 235.0095 237.0255 0.95 237.0255 239.1279 12.62 239.1279 239.1284 9.60 239.1284 240.0127 1.77 240.0127 241.0211 2.43 241.0211 242.0799 0.75 242.0799 242.1766 10.58 242.1766 244.0226 0.74 244.0226 244.9910 1.05 244.9910 245.0435 0.74 245.0435 245.1034 7.53 245.1034 245.1038 1.60 245.1038 246.9918 7.26 246.9918 249.0036 2.38 249.0036 249.0077 2.10 249.0077 250.0937 0.96 250.0937 251.0043 0.80 251.0043 251.0401 2.94 251.0401 253.0200 0.80 253.0200 254.9811 1.24 254.9811 257.0285 2.26 257.0285 257.1028 8.32 257.1028 257.1030 9.52 257.1030 259.0062 1.74 259.0062 259.0095 5.56 259.0095 259.0224 0.73 259.0224 260.0227 4.02 260.0227 263.0088 1.20 263.0088 264.1240 11.44 264.1240 265.0201 1.17 265.0201 265.1434 11.57 265.1434 265.1480 12.32 265.1480 267.0500 6.11 267.0500 267.0727 6.11 267.0727 269.0790 7.54 269.0790 271.0322 1.98 271.0322 274.0257 1.04 274.0257 275.0221 1.04 275.0221 275.0885 1.22 275.0885 277.0358 0.73 277.0358 278.0512 2.16 278.0512 278.0556 0.77 278.0556 278.9991 1.12 278.9991 279.0390 2.78 279.0390 279.0521 0.77 279.0521 279.0589 1.77 279.0589 280.0830 6.55 280.0830 281.0145 0.95 281.0145 281.0357 2.77 281.0357 283.0677 6.58 283.0677 283.2643 16.42 283.2643 286.0176 1.44 286.0176 288.0841 1.61 288.0841 289.0325 0.73 289.0325 289.0675_R1 2.77 289.0675 289.0675_R2 1.96 289.0675 290.0883 0.91 290.0883 290.0887 1.63 290.0887 291.1106 1.60 291.1106 291.1450 9.77 291.1450 291.1457 9.08 291.1457 293.0518 1.98 293.0518 293.1757 12.78 293.1757 293.1758 12.13 293.1758 293.1781 13.24 293.1781 297.1532 12.42 297.1532 2-AMINOETHYL DIHYDROGEN PHOSPHATE 0.70 1015 140.0116 302.0990 1.77 302.0990 302.1015 0.76 302.1015 302.9974 1.85 302.9974 303.0500 6.11 303.0500 303.0550 2.92 303.0550 304.0608_R1 1.55 304.0608 304.0608_R2 3.98 304.0608 304.0632 5.76 304.0632 304.0678 3.63 304.0678 305.0442 2.86 305.0442 305.0463 6.11 305.0463 305.0617 2.78 305.0617 305.2487 16.61 305.2487 306.0770 1.44 306.0770 306.0772_R1 3.98 306.0772 306.0772_R2 3.20 306.0772 306.0772_R3 8.71 306.0772 308.0705 3.97 308.0705 308.0727 1.56 308.0727 309.2793 16.39 309.2793 311.1682 12.88 311.1682 312.0943 5.76 312.0943 313.0785 12.81 313.0785 313.0797 6.11 313.0797 314.0194 1.27 314.0194 315.1814 11.45 315.1814 317.2130 14.37 317.2130 319.1293 10.05 319.1293 319.2271 13.70 319.2271 319.2273 14.11 319.2273 319.2276 14.90 319.2276 320.0615 3.23 320.0615 323.0282_R1 1.80 323.0282 323.0282_R2 2.24 323.0282 325.0419 2.43 325.0419 328.0587 2.10 328.0587 329.2486 16.50 329.2486 332.0310 1.01 332.0310 333.0577 2.77 333.0577 335.2222 12.06 335.2222 335.2226 13.92 335.2226 335.2227 14.18 335.2227 338.0657_R1 0.76 338.0657 338.0657_R2 1.55 338.0657 338.0658 3.97 338.0658 340.0878 0.96 340.0878 344.2814 15.18 344.2814 346.0544_R1 1.53 346.0544 346.0544_R2 5.56 346.0544 346.0545 2.55 346.0545 346.0908 0.76 346.0908 347.0394 1.71 347.0394 349.2388 15.97 349.2388 352.0444 0.78 352.0444 354.0609 0.78 354.0609 357.0689 6.10 357.0689 357.0881 6.59 357.0881 362.0513 1.79 362.0513 362.0514 3.30 362.0514 362.2378 13.02 362.2378 371.0697 1.40 371.0697 382.5498_R1 6.54 382.5498 382.5498_R2 7.25 382.5498 393.0774 2.91 393.0774 3-HYDROXY-3-METHYLGLUTARATE 2.95 1662 161.0457 3-methyladipic acid 7.86 12292 159.0666 3-SULFINO-L-ALANINE 0.80 1549098 152.0023 3-tert-Butyladipic acid 9.87 5192 201.1128 400.9968 1.12 400.9968 408.0570 1.80 408.0570 412.0386 1.02 412.0386 415.0617 2.91 415.0617 418.0048 2.11 418.0048 418.1300 7.50 418.1300 418.1301 7.04 418.1301 425.0806 0.90 425.0806 432.1247 6.09 432.1247 436.0514 2.56 436.0514 436.0517 5.56 436.0517 436.0519 1.52 436.0519 436.2822 13.70 436.2822 437.0349 1.71 437.0349 450.2616 12.54 450.2616 452.2796 12.70 452.2796 452.2797 13.01 452.2797 459.0185 1.72 459.0185 464.3154 14.76 464.3154 476.2800 12.85 476.2800 478.2929 13.20 478.2929 478.2930 12.96 478.2930 495.1031 6.85 495.1031 4-Dodecylbenzenesulfonate 13.37 4378467 325.1839 4-GUANIDINOBUTANOATE 1.63 500 144.0778 4-oxoproline 1.77 107541 128.0352 500.2793_R1 12.62 500.2793 500.2793_R2 11.63 500.2793 500.2795 12.24 500.2795 502.2880 12.80 502.2880 502.2890 12.27 502.2890 502.2953 13.21 502.2953 503.2956 12.93 503.2956 504.3099 13.80 504.3099 506.2868 14.06 506.2868 506.3242_R1 13.35 506.3242 506.3242_R2 13.00 506.3242 506.3243 14.38 506.3243 506.3244 12.70 506.3244 508.3333 14.42 508.3333 508.3403 15.37 508.3403 522.2853 12.96 522.2853 524.2775 12.67 524.2775 524.2776 12.14 524.2776 524.3019 13.81 524.3019 525.2810 12.90 525.2810 526.2926 13.04 526.2926 526.2927 13.14 526.2927 526.2934 13.30 526.2934 527.2968 13.29 527.2968 528.2741 13.43 528.2741 528.3088_R1 13.27 528.3088 528.3088_R2 12.89 528.3088 528.3088_R3 12.37 528.3088 528.3088_R4 11.56 528.3088 528.3089 13.55 528.3089 529.3117 13.24 529.3117 530.3149 13.52 530.3149 530.3247 14.07 530.3247 532.2696 11.63 532.2696 532.2697 12.26 532.2697 532.2699 12.15 532.2699 534.3202_R1 15.01 534.3202 534.3202_R2 14.30 534.3202 535.0823 6.73 535.0823 535.1526 6.11 535.1526 544.2679 12.47 544.2679 546.2806 12.11 546.2806 546.2818 12.71 546.2818 552.2726 13.39 552.2726 556.2677_R1 11.63 556.2677 556.2677_R2 11.84 556.2677 556.2680 12.11 556.2680 556.2687 12.43 556.2687 556.3025 14.11 556.3025 556.3399 14.32 556.3399 556.3402 14.09 556.3402 560.3000 12.59 560.3000 560.3001 12.16 560.3001 562.0838 1.41 562.0838 564.3288 14.07 564.3288 564.3297 15.02 564.3297 565.0469 0.80 565.0469 568.0996 1.40 568.0996 568.2655_R1 12.56 568.2655 568.2655_R2 12.34 568.2655 568.3557 13.57 568.3557 568.3614 14.64 568.3614 569.2683 12.84 569.2683 571.2884 12.50 571.2884 572.3006 13.11 572.3006 578.3481_R1 15.15 578.3481 578.3481_R2 14.19 578.3481 580.3250 14.21 580.3250 580.3252 14.75 580.3252 588.3299 14.50 588.3299 588.3302_R1 12.93 588.3302 588.3302_R2 12.82 588.3302 589.3326 14.51 589.3326 590.3451 15.39 590.3451 590.3462 14.07 590.3462 592.2666 12.44 592.2666 592.3637 15.10 592.3637 592.3648 14.03 592.3648 594.3395 14.77 594.3395 594.3398 13.83 594.3398 594.3401_R1 14.21 594.3401 594.3401_R2 13.57 594.3401 599.3209 13.26 599.3209 604.0687 1.07 604.0687 606.0733 0.90 606.0733 608.3218 14.26 608.3218 611.1428 3.98 611.1428 612.3108 14.22 612.3108 612.3291 12.95 612.3291 619.2909 12.13 619.2909 620.3576 15.01 620.3576 620.3585 13.99 620.3585 620.3595 14.87 620.3595 621.2453 0.85 621.2453 621.2517 10.29 621.2517 621.2523 9.31 621.2523 624.3132 14.08 624.3132 629.1572 2.92 629.1572 634.3364 14.62 634.3364 635.1267 3.98 635.1267 635.1419 1.56 635.1419 636.3484 15.02 636.3484 636.3499 14.40 636.3499 653.1423 1.54 653.1423 660.3917 15.10 660.3917 664.3426_R1 14.17 664.3426 664.3426_R2 13.31 664.3426 678.4026 14.59 678.4026 682.3522 14.07 682.3522 682.3534 13.27 682.3534 682.3546 13.74 682.3546 686.1410 6.75 686.1410 697.3568 12.98 697.3568 697.3573 13.64 697.3573 704.3782 14.40 704.3782 704.3804 13.58 704.3804 71.0129 1.41 71.0129 71.0132 1.88 71.0132 722.3871 13.96 722.3871 73.0288 2.00 73.0288 73.0289 2.26 73.0289 746.5092 14.75 746.5092 763.5088 16.88 763.5088 766.5388 16.75 766.5388 78.9583 1.72 78.9583 79.9565 0.71 79.9565 80.9744 0.72 80.9744 82.9713 0.72 82.9713 821.5502 15.48 821.5502 834.5120 15.64 834.5120 834.5308 16.84 834.5308 85.0288 1.85 85.0288 85.0289 0.95 85.0289 857.5199 16.37 857.5199 87.0084 1.21 87.0084 88.0397 1.41 88.0397 88.9359 1.19 88.9359 881.5191 16.19 881.5191 881.5204 15.69 881.5204 882.5271 15.67 882.5271 883.5267 16.24 883.5267 883.5311 15.68 883.5311 883.5341 16.42 883.5341 886.6063 16.41 886.6063 888.6229 16.13 888.6229 888.6232 16.89 888.6232 89.1112 1.20 89.1112 99.0083 0.95 99.0083 ADENINE 1.49 190 134.0472 ALDOPENTOSE 0.89 149.0452 ALPHA-HYDROXYISOBUTYRIC ACID 2.30 11671 103.0397 Arachidonic Acid (20:4) 15.99 444899 303.2328 Ascorbic acid 1.09 54670067 175.0243 ASPARTATE 0.71 83887 132.0300 AZELAIC ACID 8.41 2266 187.0978 BOC-L-Tyrosine_R1 10.02 206.0458 BOC-L-Tyrosine_R2 10.02 280.1186 CITRAMALATE 2.20 1081 147.0299 CITRATE 1.85 311 191.0198 CITRIC ACID-13C6 1.85 16217547 197.0395 CMP 1.01 6131 322.0446 CREATINE 0.88 586 130.0623 CYTIDINE 1.61 6175 242.0786 DIHYDROXYACETONE PHOSPHATE 0.73 668 168.9905 Docosahexaenoic Acid (22:6) 15.73 445580 327.2325 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.74 229.0113 D-SACCHARIC ACID 0.72 33037 209.0301 ETHYLMALONIC ACID 6.09 11756 131.0350 Fumaric Acid 2.01 444972 C00122 115.0038 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0504 GLUCOSE/FRUCTOSE_R1 0.70 C00293/C01496 215.0333 GLUCOSE/FRUCTOSE_R2 0.70 5793 217.0298 GLUTATHIONE 1.56 124886 306.0772 GLYCERALDEHYDE/LACTATE 1.21 89.0239 GLYCERIC ACID 0.83 439194 105.0191 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.73 171.0066 GLYCOLATE 0.79 757 75.0080 Guanosine 6.24 6802 282.0843 HOMOVANILLATE 7.48 1738 181.0504 HYPOXANTHINE 1.98 790 135.0314 ISOCITRIC ACID 1.09 1198 191.0196 L-2-PHOSPHOGLYCERIC ACID 0.74 439278 184.9858 LEUCINE 2.58 857 130.0872 L-GLUTAMIC ACID 0.75 33032 146.0459 L-GLUTAMINE 0.71 5961 145.0615 Linoleic Acid (18:2) 16.25 5280450 279.2335 L-ISOLEUCINE 2.28 6306 130.0872 LL-2,6-DIAMINOHEPTANEDIOATE 0.83 439283 189.0881 L-Phenylalanine-13C6 6.32 71309396 170.0919 L-Tryptophan-13C11 7.67 214.1196 L-TYROSINE 3.44 6057 180.0666 L-Tyrosine-13C6 3.44 12144755 186.0865 LysoPC (18:1) 13.59 566.3487 LysoPE (16:0) 13.27 452.2798 LysoPE (18:0) 14.49 480.3084 LysoPE (18:1)_R1 13.48 478.2929 LysoPE (18:1)_R2 12.52 53480925 478.2930 LysoPE (20:4) 12.87 500.2793 LysoPE (22:6) 12.88 524.2774 MALATE 1.05 92824 133.0140 Mono-(2-Ethylhexyl) Phthalate Dimer 13.56 20393 540.3329 N-Acetylaspartylglutamic acid 2.92 5255 303.0826 N-ACETYL-DL-GLUTAMIC ACID 2.16 185 188.0565 N-ACETYL-L-ALANINE 2.19 88064 130.0511 N-ACETYL-L-ASPARTIC ACID 1.41 65065 174.0406 N-ACETYLNEURAMINATE 0.77 439197 308.0984 N-AMIDINO-L-ASPARTATE 0.88 439918 174.0520 N-BOC-L-Aspartic Acid_R1 8.52 232.0822 N-BOC-L-Aspartic Acid_R2 8.52 158.0092 N-BOC-L-tert-Leucine_R1 10.89 156.0663 N-BOC-L-tert-Leucine_R2 10.89 230.1394 N-BOC-L-Tryptophan_R1 11.46 229.0620 N-BOC-L-Tryptophan_R2 11.46 303.1352 NICOTINAMIDE 1.60 936 121.0405 N-METHYL-L-GLUTAMATE 0.88 439377 160.0616 Plasmenyl-LysoPE (P-18:1) 13.86 462.3007 PYRIDOXAL 1.93 1050 166.0509 Salicylic Acid-D4 9.97 46782907 141.0497 SARCOSINE/BETA-ALANINE_R1 0.88 88.0399 SARCOSINE/BETA-ALANINE_R2 0.71 88.0398 SUCCINATE 2.26 1110 117.0191 SUCCINIC ACID-13C4 2.26 16213533 121.0329 Sulfoacetaldehyde 0.72 160226 122.9756 TARTARIC ACID 0.79 444305 149.0088 TAURINE 0.71 1123 124.0073 THREONINE/HOMOSERINE 0.70 118.0511 Tryptophan 7.67 6305 203.0829 Tryptophan-2,3,3-D3 7.67 206.1011 URACIL 1.35 1174 111.0197 URATE 1.78 1175 167.0212 URIDINE 2.77 6029 243.0620 XANTHINE 2.43 1188 151.0260 Xylenesulfonate 7.98 11868 185.0276