metabolite_name tx2 tx1 ut4 ut1 ut5 tx3 ut3 ut2 tx4 tx5 retention index quantified m/z PubChem ID KEGG ID Factors Treatment:MDH inhib Treatment:MDH inhib Treatment:- Treatment:- Treatment:- Treatment:MDH inhib Treatment:- Treatment:- Treatment:MDH inhib Treatment:MDH inhib 132.9461 8380000 10300000 15600000 16600000 15500000 9360000 17700000 14900000 7700000 9350000 0.71 132.9461 152.9958 1240000 1920000 2570000 2410000 2080000 1350000 2900000 2410000 1230000 1390000 0.76 152.9958 156.0667 60600000 68000000 52200000 60500000 52600000 62700000 64700000 49300000 59300000 54000000 10.88 156.0667 158.0092 11100000 12500000 9490000 11100000 10200000 11300000 11100000 8950000 10700000 10800000 8.49 158.0092 160.8422 3810000 3170000 3650000 3310000 4020000 4530000 3630000 2840000 3970000 4760000 0.74 160.8422 162.8389 3540000 3040000 3420000 3030000 3590000 4150000 3360000 1830000 3640000 4500000 0.74 162.8389 168.0432 4640000 6960000 19800000 22200000 17800000 5600000 20000000 18000000 4900000 4600000 0.72 168.0432 173.1181 6710000 6200000 6280000 7260000 6220000 6690000 7340000 5800000 6880000 6590000 10.03 173.1181 176.936 8290000 10800000 13300000 15100000 12800000 7960000 16600000 14600000 7270000 8410000 0.71 176.936 186.9651 10900000 12200000 13800000 15400000 13200000 10800000 16000000 13900000 10800000 11100000 0.7 186.9651 187.134 3530000 3210000 2960000 3470000 3090000 3460000 3640000 2690000 3590000 3380000 10.91 187.134 192.0231 746000 1130000 2400000 2850000 2020000 928000 2950000 2250000 766000 841000 1.78 192.0231 192.0484 1730000 2100000 4660000 4580000 4300000 1230000 5520000 4620000 1220000 1930000 10.41 192.0484 194.9468 20200000 26800000 34000000 38900000 32200000 19600000 42600000 37100000 17900000 20700000 0.7 194.9468 198.0494 418000 752000 2830000 3170000 2390000 500000 3180000 2390000 456000 412000 0.87 198.0494 201.0018 1610000 1660000 2420000 2690000 2460000 1440000 3260000 2180000 1340000 1380000 1.19 201.0018 201.0383 3620000 4060000 8360000 9100000 7750000 3200000 11200000 7510000 2660000 3110000 1.19 201.0383 215.1288 3050000 2920000 2180000 3170000 2820000 3050000 2960000 2000000 3030000 3070000 10.45 215.1288 218.9823 4130000 4120000 4840000 5430000 4990000 3990000 6310000 4370000 3860000 4010000 1.2 218.9823 223.0459 2220000 2350000 3400000 3950000 3610000 1610000 4860000 3690000 1570000 2050000 0.72 223.0459 228.0642 2360000 3180000 6570000 8650000 5870000 2580000 7050000 5960000 2770000 2250000 0.75 228.0642 229.1442 3040000 2930000 2620000 2990000 2550000 3140000 3310000 2460000 3270000 2780000 11.01 229.1442 230.1393 28300000 31300000 23400000 27800000 23700000 29100000 29800000 21400000 26600000 24800000 10.88 230.1393 232.0822 61700000 67200000 49900000 60200000 54200000 63400000 61900000 45600000 59600000 58500000 8.49 232.0822 233.078 2110000 2940000 2380000 2310000 1690000 2480000 2630000 1660000 1940000 1430000 0.77 233.078 243.0621 5340000 10700000 31700000 35400000 29400000 5980000 37200000 26100000 5180000 5460000 2.58 243.0621 243.1599 2980000 2560000 2420000 2770000 2450000 2880000 3020000 2190000 3110000 2800000 11.53 243.1599 245.0437 2940000 3770000 4970000 5380000 4040000 3430000 5420000 4500000 3140000 3130000 0.73 245.0437 253.1452 4590000 4220000 3740000 4370000 3980000 4700000 4840000 3480000 4960000 4400000 11.66 253.1452 257.1752 2200000 1930000 1510000 1790000 1680000 2190000 1860000 1450000 2260000 2140000 12.02 257.1752 257.9929 807000 874000 1390000 1530000 1360000 743000 1850000 1280000 707000 770000 1.69 257.9929 259.0219 17000000 21700000 31200000 37200000 28200000 18100000 35000000 31100000 16700000 16600000 0.7 259.0219 266.0883 279000 450000 1390000 2020000 1330000 378000 1630000 1320000 370000 314000 0.81 266.0883 271.1912 2140000 1950000 1530000 1470000 1860000 2220000 2260000 1270000 1900000 2080000 12.5 271.1912 272.0534 2830000 3920000 7920000 9380000 7190000 3210000 8350000 7420000 2960000 2710000 0.72 272.0534 274.0884 5770000 6110000 5070000 5780000 5430000 6060000 6220000 4670000 5890000 5700000 7.6 274.0884 276.0404 913000 939000 2540000 2750000 2220000 702000 2960000 2350000 661000 898000 0.72 276.0404 277.0347 6850000 7190000 12500000 14700000 12100000 5050000 16300000 12600000 5270000 6670000 0.72 277.0347 279.0393 712000 1570000 4590000 5120000 4240000 860000 5330000 3770000 673000 762000 2.58 279.0393 280.0363 2780000 4530000 12400000 14500000 11000000 3200000 13300000 11600000 2810000 2730000 0.72 280.0363 282.0837 921000 1640000 4150000 4650000 3690000 1160000 4420000 3550000 1070000 958000 6.09 282.0837 282.1065 4170000 4360000 3600000 4110000 3900000 4300000 4520000 3300000 4200000 4090000 7.61 282.1065 283.079 497000 945000 2270000 3000000 2050000 644000 2650000 2090000 516000 561000 0.8 283.079 289.0329 4380000 4380000 3770000 5070000 3350000 4940000 4080000 3870000 4720000 4120000 0.7 289.0329 289.0678 2420000 4930000 14700000 16300000 13500000 2700000 16800000 12200000 2310000 2450000 2.58 289.0678 289.1027 4810000 4630000 5180000 6050000 5840000 3640000 8730000 5740000 3770000 4630000 8.07 289.1027 298.1274 9740000 10400000 8350000 10100000 8410000 9890000 10800000 7580000 9470000 8690000 10.88 298.1274 302.1018 2990000 3500000 1100000 1640000 1070000 2530000 1700000 1160000 3260000 3140000 0.76 302.1018 304.0612 2450000 4390000 2870000 3370000 2550000 3180000 3060000 2630000 2500000 2330000 1.47 304.0612 306.0773 6690000 8870000 3290000 3380000 2830000 7000000 4110000 2760000 6560000 6670000 3.42 306.0773 307.1113 8570000 8520000 9950000 11400000 10600000 6630000 15400000 10600000 6640000 8940000 8.85 307.1113 308.0712 1460000 3190000 2230000 2460000 1820000 2120000 2300000 1800000 1600000 1470000 1.47 308.0712 309.0166 3650000 3680000 2510000 3110000 2870000 3660000 3320000 2420000 3570000 3240000 1.79 309.0166 309.1711 4060000 3810000 3440000 3860000 3660000 4080000 4100000 3130000 4240000 3900000 12.18 309.1711 312.0947 981000 1150000 6020000 7280000 5100000 951000 6910000 6070000 965000 1040000 4.93 312.0947 315.1182 2510000 2760000 2350000 2890000 2330000 2600000 3100000 2090000 2470000 2280000 10.88 315.1182 316.0351 2230000 2270000 1720000 2010000 1880000 2250000 2120000 1570000 2190000 2090000 8.49 316.0351 333.0583_R1 1220000 2440000 7650000 8710000 7120000 1340000 8780000 6600000 1190000 1230000 2.58 333.0583 333.0583_R2 1880000 2930000 2860000 3200000 2250000 2230000 3450000 3240000 2090000 2100000 0.7 333.0583 333.0922 2240000 2700000 5930000 5930000 5730000 1650000 7330000 5890000 1630000 2580000 10.41 333.0922 333.0928 1900000 1870000 2110000 2420000 2320000 1440000 3370000 2300000 1470000 1840000 8.07 333.0928 336.059 2040000 2110000 1810000 2000000 1920000 2110000 2170000 1690000 2130000 2060000 7.6 336.059 338.0663 1530000 3070000 1990000 2240000 1670000 2050000 2000000 1800000 1540000 1480000 1.47 338.0663 346.055 21400000 30000000 63500000 70200000 52800000 24700000 74000000 59100000 20100000 19300000 1.45 346.055 346.0915 2100000 2600000 970000 1380000 686000 1700000 1420000 1050000 2050000 2040000 0.76 346.0915 349.017 1100000 1330000 1390000 1730000 1320000 847000 1370000 1340000 954000 872000 0.7 349.017 353.0497 6420000 4360000 2570000 2810000 3120000 4140000 4320000 2920000 5780000 7480000 8.98 353.0497 355.0746 1130000 1100000 1200000 1350000 1380000 840000 1950000 1330000 886000 1080000 8.07 355.0746 356.9995 3160000 4810000 6910000 8430000 6120000 3340000 8020000 7270000 2920000 3170000 0.7 356.9995 357.0696 446000 809000 2740000 2830000 2090000 537000 2740000 2260000 490000 378000 5.87 357.0696 357.0888 945000 1470000 2410000 2750000 2680000 870000 3180000 2230000 822000 877000 6.53 357.0888 360.0967 2870000 3180000 2410000 2740000 2430000 3020000 2960000 2260000 2770000 2560000 10.88 360.0967 362.0491 433000 318000 624000 1630000 1310000 531000 989000 1080000 480000 199000 0.73 362.0491 362.0521 9270000 13000000 24400000 28600000 21600000 9910000 29000000 22000000 8120000 8570000 1.73 362.0521 379.097 1100000 1140000 1470000 1610000 1540000 835000 2290000 1510000 829000 1110000 9.24 379.097 387.1155 1230000 2460000 919000 2050000 1520000 704000 2580000 1090000 908000 1100000 0.79 387.1155 413.0249 624000 912000 1920000 2310000 1740000 731000 2280000 1980000 620000 574000 1.15 413.0249 418.0546 1680000 2690000 1690000 1880000 1610000 1920000 1780000 1530000 1680000 1630000 1.47 418.0546 420.2521 7500000 8710000 7230000 9040000 7660000 7930000 9470000 6930000 8150000 7200000 12.53 420.2521 425.0818 2630000 2850000 1790000 1750000 1670000 2270000 2300000 1600000 2360000 2540000 0.88 425.0818 427.0253 2760000 4060000 4660000 4370000 3530000 2980000 5230000 3340000 2730000 2710000 1.03 427.0253 431.1049 945000 951000 1010000 1600000 1530000 422000 2450000 1160000 665000 929000 0.78 431.1049 436.0501 2550000 3650000 7670000 8510000 6680000 2930000 8820000 7450000 2420000 2400000 1.45 436.0501 437.2399 1790000 1900000 1650000 2020000 1730000 1830000 2090000 1600000 1870000 1750000 12.53 437.2399 450.2626 405000 64700 160000 208000 80500 187000 189000 129000 1250000 1870000 12.61 450.2626 454.1113 1180000 1270000 828000 887000 945000 869000 1150000 816000 793000 1160000 9.58 454.1113 458.0345 957000 437000 2960000 3250000 2690000 674000 3480000 2930000 901000 790000 1.44 458.0345 476.2769 8930000 1140000 3360000 3160000 1220000 2940000 2910000 2180000 21100000 30600000 12.95 476.2769 498.2642 504000 107000 246000 311000 240000 209000 316000 234000 1360000 1790000 12.54 498.2642 502.293 510000 24400 256000 345000 46000 120000 178000 151000 2140000 3390000 13.31 502.293 526.2949 334000 61400 207000 360000 90200 150000 251000 184000 1470000 2250000 13.19 526.2949 528.3107 156000 12400 79900 173000 40500 52400 124000 86600 893000 1410000 13.65 528.3107 533.1058 1750000 1610000 460000 613000 399000 2160000 469000 415000 1950000 1580000 0.87 533.1058 549.1683 1340000 1280000 1060000 1750000 1920000 548000 2730000 1420000 724000 1140000 0.84 549.1683 558.0636 2000000 3320000 5770000 5850000 4300000 2920000 6680000 5270000 2110000 1870000 1.04 558.0636 564.3304 3940000 818000 1970000 3340000 2200000 2230000 2400000 1810000 10200000 13000000 13.17 564.3304 565.0494 4120000 7350000 5640000 6220000 4570000 5280000 6510000 5890000 4060000 4480000 0.85 565.0494 565.3361 1040000 202000 488000 806000 499000 457000 703000 497000 2660000 3890000 13.17 565.3361 588.3325 857000 201000 330000 586000 284000 350000 405000 296000 2460000 3160000 13.17 588.3325 599.319 289000 10400 1470000 2580000 151000 96600 1700000 1320000 1570000 2150000 13.83 599.319 606.0762 11700000 17500000 9930000 9280000 8520000 16000000 10600000 9800000 13200000 12300000 0.91 606.0762 611.146 4740000 6610000 2510000 2300000 1830000 4810000 2570000 2120000 4410000 4700000 3.42 611.146 686.1447 352000 679000 1770000 1780000 1570000 631000 1040000 1020000 438000 411000 6.76 686.1447 78.9582 3930000 4840000 5780000 6060000 5670000 4150000 6590000 5660000 3880000 4080000 0.71 78.9582 80.9743 2520000 3150000 4200000 4220000 4480000 3140000 4670000 4090000 2470000 2990000 0.72 80.9743 82.9714 1220000 1380000 1920000 1990000 2000000 1440000 2190000 1850000 1110000 1370000 0.71 82.9714 92.9276 1290000 740000 1670000 855000 1840000 1380000 1910000 901000 1210000 1430000 0.71 92.9276 96.9691 58000000 66400000 70600000 80700000 69900000 57900000 91800000 70900000 58000000 57500000 0.7 96.9691