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3760000 209.0508 894000 800000 816000 603000 747000 62100 209.0522 855000 743000 797000 562000 837000 99900 209.0640 603000 571000 324000 370000 194000 67000 209.0642 231000 151000 324000 370000 194000 9800 209.1194 702000 793000 1020000 989000 849000 889000 209.9567 2720000 2110000 1370000 1070000 1520000 530000 210.0610_R1 15900000 14900000 2190000 1280000 1040000 3480000 210.0610_R2 685000 474000 273000 202000 133000 180000 210.9761 619000 595000 493000 290000 325000 493000 211.0644 994000 942000 140000 77800 64300 210000 211.5525 3060000 3830000 4480000 4560000 4460000 4520000 212.0079 9980000 7550000 725000 183000 176000 1470000 212.5094 1250000 923000 101000 24300 28900 188000 212.5859 1830000 1950000 2350000 1700000 1410000 98900 212.8522 9280000 8980000 5410000 4350000 4130000 2480000 213.1099 644000 598000 633000 608000 630000 605000 213.1463 1810000 2470000 1630000 2280000 1790000 1890000 213.5395 557000 537000 171000 72300 35700 30500 213.9795 604000 579000 520000 491000 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1810000 1410000 1090000 220.0389 13500000 128000 1140000 141000 323000 111000 220.1179 1420000 1740000 712000 856000 896000 444000 220.1225 46400 44500 9010 10300 8840 136000 220.1310 394000 470000 449000 447000 495000 528000 220.5575 706000 916000 1020000 1150000 1070000 1100000 220.9969 873000 864000 884000 692000 554000 55500 221.0059 1340000 1350000 398000 169000 220000 14800 221.0252 13900000 7610000 2560000 1900000 1430000 1160000 221.0422 601000 \N \N \N \N \N 221.0423 158000000 148000000 73500000 62000000 49500000 7920000 221.1173 628000 652000 649000 654000 669000 682000 221.1216 124000 143000 68100 82500 95900 44100 222.0291 29400000 20800000 3780000 3170000 3130000 2220000 222.0454 9840000 9300000 4420000 3710000 3070000 488000 222.0761 1350000 1180000 394000 124000 358000 103000 222.1467 421000 435000 462000 461000 479000 494000 223.0406 10400000 10000000 4870000 4270000 3210000 513000 223.1334 705000 564000 271000 249000 251000 127000 224.0275 1890000 1330000 291000 247000 294000 190000 224.9564 1510000 935000 465000 406000 277000 121000 225.0469 12300000 11900000 4470000 2110000 1450000 701000 225.5489 2490000 2460000 851000 423000 290000 158000 226.1276 286000 275000 284000 269000 269000 246000 226.1801 486000 478000 499000 460000 496000 477000 226.1802 110000 103000 126000 117000 111000 127000 227.0448 1290000 1120000 396000 164000 56600 11500 228.1964 1200000 1170000 1170000 1190000 1200000 1200000 229.1412 200000 198000 206000 197000 207000 189000 229.1546 433000 271000 304000 203000 366000 545000 229.5657_R1 1860000 1640000 1730000 1350000 1630000 55400 229.5657_R2 1000000 849000 922000 696000 949000 124000 229.5657_R3 235000 167000 1860000 1320000 1670000 6700 229.9746 594000 702000 575000 495000 503000 195000 230.9816 777000 497000 88300 39600 36200 130000 231.5524 646000 \N \N \N \N \N 233.0333 1490000 1460000 463000 247000 163000 89400 233.0788 696000 716000 681000 805000 676000 610000 233.0990 1920000 2040000 2320000 1830000 1430000 117000 233.6010 427000 483000 505000 395000 278000 24200 234.9538 423000 509000 440000 383000 372000 151000 235.9615 505000 488000 518000 479000 424000 62600 236.1496 18500 11600 7070 145000 211000 979000 236.2222 692000 733000 669000 737000 686000 703000 236.9927 149000 153000 141000 122000 134000 54500 237.5718 799000 598000 160000 64800 42800 24500 238.0378 908000 767000 584000 425000 503000 468000 238.0922 1400000 823000 21000 12400 11700 32500 239.0890 1140000 1310000 1310000 1420000 1280000 1050000 239.0914 280000 147000 24400 20500 72000 23800 239.0943 117000 78700 4950 10200 9180 9100 239.1489 446000 503000 404000 477000 449000 405000 241.1544 290000 204000 198000 143000 250000 283000 241.1777 745000 701000 836000 881000 850000 868000 242.0182 521000 381000 142000 61200 71100 5310 242.9825 529000 513000 199000 115000 110000 324000 244.0579 1070000 936000 360000 134000 335000 90700 244.1183 574000 5510 105000 40900 31000 5720 244.1908 1210000 1250000 1200000 1070000 1200000 1170000 245.0616 135000 110000 46200 11500 43100 9470 245.0625 119000 126000 8440 11000 22800 6660 245.0626 922000 202000 61800 43200 44900 8250 245.5602 7490000 7520000 2120000 985000 624000 332000 246.0620 1680000 1680000 473000 222000 130000 72400 247.5570 197000 180000 64700 32000 21700 7050 247.5576 914000 766000 248000 129000 37100 5440 247.5966 2540000 2050000 1390000 1660000 1630000 1340000 248.0982 689000 547000 450000 475000 470000 369000 248.9917 659000 618000 278000 154000 145000 335000 249.0441 929000 415000 296000 434000 184000 400000 250.1184 663000 597000 695000 598000 678000 626000 250.1779 1060000 1030000 1040000 1060000 1080000 1040000 251.1617_R1 889000 937000 932000 1020000 906000 885000 251.1617_R2 193000 200000 168000 196000 182000 180000 253.5467 972000 984000 317000 184000 87700 49900 254.0681 644000 144000 133000 70400 331000 9180 254.5597 1610000 1260000 804000 366000 495000 21500 254.5598 876000 929000 626000 331000 342000 20100 254.5658 165000 166000 23700 9790 7600 7100 255.0090 713000 698000 200000 115000 94100 267000 255.0978 118000 99000 155000 109000 73400 8910 256.2632 892000 876000 906000 899000 979000 847000 257.0598 748000 1350000 2300000 2500000 3630000 375000 257.5619 157000 245000 441000 484000 670000 80900 258.0499 8360000 7250000 6300000 4180000 4770000 1090000 258.1100 3820000 6710000 7600000 4700000 9690000 21500000 258.5516 1420000 1200000 1060000 742000 827000 212000 259.0811 2310000 2310000 2260000 2160000 2290000 1720000 259.1137 389000 652000 640000 411000 852000 1840000 261.1097 391000 382000 397000 416000 397000 403000 261.1312 1310000 1490000 1320000 1290000 1360000 1260000 262.9982 248000 261000 82100 49800 44600 125000 263.0226 553000 314000 138000 52600 68900 18400 263.2369 28700 26600 73900 210000 301000 271000 263.2372 354000 149000 363000 908000 557000 184000 263.2374 70900 78100 185000 493000 426000 129000 265.0222 889000 860000 470000 500000 431000 681000 265.1547_R1 2470000 1560000 573000 320000 1590000 607000 265.1547_R2 3340000 2860000 210000 320000 288000 619000 266.0736 653000 695000 199000 91800 55000 34200 266.0750 100000 71100 15100 14600 18900 19700 268.1096 2480000 2230000 1320000 1600000 1610000 1370000 268.6111 748000 660000 410000 501000 461000 452000 269.1280 990000 890000 2080000 1580000 1520000 35400 269.1357 168000 180000 221000 192000 227000 251000 269.5653 1500000 1300000 531000 215000 177000 32500 269.5654_R1 3090000 2720000 1750000 1130000 1110000 45400 269.5654_R2 1500000 668000 198000 153000 203000 8090 269.6296 319000 251000 577000 462000 498000 8330 270.0667 738000 624000 439000 301000 290000 22200 270.1183 6460000 4370000 1670000 1630000 1420000 109000 272.0657 111000 81000 62200 55900 116000 2090000 275.0071 2840000 2670000 2140000 1370000 924000 3770 275.0731 10500000 8920000 6220000 4070000 4760000 279000 275.1099 202000 76400 44100 18800 37500 1830000 275.5749 2670000 2230000 1540000 1010000 1160000 69900 276.9871 1390000 1310000 562000 354000 302000 757000 277.0913 460000 663000 483000 436000 445000 227000 277.0960 133000 138000 84400 110000 108000 92800 277.5511_R1 896000 785000 488000 356000 350000 10700 277.5511_R2 212000 193000 \N \N \N \N 279.0476 1020000 704000 483000 400000 436000 490000 279.0513 510000 151000 483000 400000 136000 137000 279.6474 1160000 1320000 1090000 1140000 1350000 1140000 280.2637 847000 870000 880000 882000 878000 884000 281.0250 531000 526000 \N \N \N \N 281.0676 2110000 869000 1240000 1260000 487000 467000 281.0708 2030000 1350000 1130000 1230000 826000 524000 281.1501 9430 8310 5570 4310 6080 2490000 282.0815 107000 \N \N \N \N \N 282.0897 574000 386000 148000 106000 92400 5670 282.1420 340000 284000 145000 176000 180000 125000 282.2793 3690000 3610000 3620000 3810000 3640000 3700000 283.2826 642000 673000 627000 700000 657000 651000 284.2066 878000 945000 997000 892000 1010000 859000 287.0524_R1 506000 158000 161000 76100 52200 95900 287.0524_R2 124000 75800 27100 11500 19100 20200 287.1365_R1 1020000 849000 424000 276000 1150000 459000 287.1365_R2 1480000 1830000 424000 276000 216000 459000 287.9805 635000 593000 236000 124000 119000 315000 288.5411 541000 382000 236000 134000 175000 7390 289.6415 317000 273000 542000 441000 415000 12300 290.0786 1360000 1230000 486000 2630000 2400000 6940 290.0788 6530000 5650000 3820000 2610000 2340000 101000 290.5800 1860000 1520000 1050000 691000 634000 30700 290.5801 381000 334000 120000 716000 634000 9580 292.2018_R1 5530 \N \N 11900 72100 838000 292.2018_R2 4260 \N 40600 46700 31000 203000 292.9590 544000 497000 181000 102000 103000 239000 293.0088 741000 796000 351000 184000 232000 24600 293.0845 49200 50600 161000 193000 314000 560000 295.5865 954000 857000 481000 347000 413000 25100 296.2590 1600000 1690000 1520000 1610000 1550000 1640000 298.0650 172000 147000 328000 223000 199000 5900 298.0651 582000 461000 328000 223000 199000 8100 298.0966 1000000 925000 605000 493000 564000 19300 298.0968 5070000 4160000 2590000 1810000 1720000 60200 298.9934 7690000 6230000 4310000 3680000 3450000 388000 299.1006 535000 470000 319000 201000 184000 4590 299.1489 151000 149000 105000 103000 95200 63300 299.1495 1230000 1080000 483000 581000 577000 446000 299.9967 519000 432000 349000 246000 258000 45300 2-aceto-2-hydroxy-butanoate 2850000 2810000 1610000 3000000 1330000 404000 2-dehydro-3-deoxy-L-rhamnonate 9910000 8620000 7480000 6710000 7100000 6780000 2-isopropylmaleate 1420000 1420000 1130000 968000 956000 728000 2-keto-6-aminocaproate 3370000 4840000 3680000 3290000 4600000 1360000 2-keto-L-gulonate 518000 \N \N \N \N \N 2-oxindole-3-acetyl-L-aspartate 415000 220000 68500 46800 54500 38200 2-oxoglutarate 10700000 7870000 1630000 792000 761000 2390000 2-oxo-indole-3-acetate 472000 254000 114000 72200 270000 49200 3-(2'-methylthio)ethylmalic-acid 193000 214000 263000 275000 248000 194000 3-(phosphonoacetylamido)-L-alanine 296000 253000 115000 82600 49100 28600 3,4-dihydroxyphenylglycol 195000 192000 175000 123000 117000 20100 300.2020 404000 497000 432000 456000 427000 411000 305.1569 1040000 1110000 1100000 1100000 1190000 1040000 306.9974 1870000 2390000 968000 648000 715000 93700 307.0833 991000 466000 75700 22800 34600 334000 307.1638 27700 31400 9680 24000 24800 551000 308.0209 4570000 2650000 57400 13400 9330 150000 308.5229 869000 498000 10600 \N \N 29800 309.0580 920000 766000 618000 672000 1010000 1860000 309.0945 3560000 2890000 1550000 1120000 1100000 1030000 310.8286 1270000 1800000 1340000 1060000 968000 412000 311.1235 487000 302000 79100 64600 53000 6950 311.1263 102000 143000 90600 86700 83400 87900 311.1857 606000 654000 606000 628000 643000 599000 312.9668 467000 552000 236000 135000 185000 18100 313.2739 1390000 15900 166000 33000 124000 558000 316.2847 406000 291000 475000 494000 463000 591000 318.2406 2050000 2110000 1860000 1910000 1700000 2290000 320.9718 419000 555000 628000 697000 577000 47900 321.1158 141000 98000 172000 145000 365000 3840000 321.1313 343000 326000 278000 269000 290000 169000 321.9618 645000 644000 305000 164000 209000 21800 322.1328 357000 349000 344000 365000 481000 652000 322.9695 875000 1040000 419000 253000 285000 28800 325.1131 31700000 29300000 26400000 24200000 26400000 19000000 326.1163 3930000 3650000 3370000 3150000 3340000 2460000 326.2323 2470000 2230000 5470000 3910000 4150000 68100 326.2325 1020000 884000 456000 179000 117000 9370 327.1175 705000 636000 582000 627000 558000 436000 327.2364 502000 449000 947000 741000 742000 10300 327.2366 188000 \N \N \N \N \N 328.2325 496000 459000 547000 455000 547000 490000 331.1366 184000 175000 138000 100000 117000 106000 331.1498 66200 84500 46600 53300 129000 331000 332.1335 1250000 1370000 167000 100000 63800 22600 332.5614 2740000 2210000 1330000 830000 874000 121000 333.0639 651000 522000 324000 214000 247000 36500 333.1046 4880000 5710000 5180000 5580000 5630000 5140000 333.5691 125000 561000 375000 225000 244000 7080 334.2349 524000 543000 531000 549000 509000 555000 335.0954 974000 738000 610000 309000 370000 30200 335.1000 975000 1000000 997000 969000 994000 915000 337.0897 1400000 1310000 194000 119000 62700 37600 337.1048 626000 655000 642000 704000 614000 710000 337.2733 1420000 112000 169000 393000 1090000 209000 337.2734 1410000 138000 530000 1300000 814000 595000 337.2735 197000 68900 1360000 534000 38100 1580000 338.2674 927000 1620000 1290000 861000 899000 922000 338.2675 181000 240000 221000 200000 182000 183000 339.1273_R1 1430000 1140000 690000 411000 470000 38300 339.1273_R2 2340000 1850000 1140000 748000 754000 62600 347.0917 1600000 1280000 1010000 667000 941000 480000 347.0946 4300 \N \N \N \N 146000 347.1312 196000 315000 640000 594000 707000 825000 349.0739 1040000 990000 433000 310000 493000 62000 350.0750 156000 144000 73000 50200 76200 10300 350.5443 37800 21300 57100 40300 226000 1220000 351.0693 47900000 41300000 21100000 13300000 10700000 272000 352.0728 6030000 5540000 2410000 1760000 1320000 32900 353.2302 306000 297000 323000 295000 339000 327000 354.2857 1050000 1230000 1010000 1140000 1040000 1140000 354.3111 430000 484000 487000 475000 475000 477000 355.0995 114000 \N \N \N \N \N 355.0998 655000 \N \N \N \N \N 355.2838 468000 415000 1660000 4620000 2650000 541000 355.2840 309000 282000 551000 1460000 844000 372000 355.2842 309000 282000 659000 2380000 2100000 419000 355.2849 149000 140000 139000 368000 346000 91200 355.2865 249000 239000 661000 2430000 2300000 219000 356.2879 94100 89700 379000 1020000 574000 143000 356.2883 76900 57600 171000 522000 447000 102000 359.1717 112000 85800 307000 952000 793000 224000 359.2409 567000 541000 522000 582000 545000 593000 360.1058 978000 898000 985000 692000 926000 33700 360.1496 49700000 48500000 49800000 51700000 47300000 48400000 361.1534 6040000 6260000 6150000 6710000 6140000 6270000 362.0974 6230000 5840000 5460000 6030000 5980000 4690000 362.1546 1260000 1370000 1210000 1210000 1140000 1250000 362.2170 690000 824000 908000 648000 533000 47900 362.3267 157000 384000 115000 275000 145000 201000 362.5982 1590000 1490000 1460000 1620000 1600000 1160000 363.0998 468000 499000 461000 498000 480000 422000 366.1091 5860000 6750000 6020000 6050000 5660000 4480000 367.1098 1060000 1190000 1170000 1230000 1110000 852000 367.1730 580000 636000 765000 571000 463000 46300 370.0829 1140000 1220000 1040000 1150000 1000000 854000 371.1169 10100000 10000000 1390000 609000 346000 226000 372.1192 1610000 1510000 257000 101000 64000 43200 376.0999 1210000 661000 310000 219000 749000 128000 380.1342 615000 476000 286000 168000 211000 8660 381.0796 39100000 12900000 17400000 9900000 8590000 8920000 382.0832 4870000 1620000 2140000 1170000 1100000 1140000 383.0757 2200000 970000 978000 530000 486000 499000 383.0953 505000 280000 159000 104000 418000 28400 387.0404 776000 951000 818000 886000 903000 591000 388.1808 2950000 3090000 3840000 3440000 3370000 1950000 389.0874 5100000 4890000 369000 83900 40200 7840 389.1851 445000 507000 587000 509000 510000 265000 389.5884 1920000 1730000 \N \N \N \N 390.0905 468000 \N \N \N \N \N 392.0947 20300000 18100000 3610000 1390000 1060000 432000 393.0983 3720000 3290000 577000 248000 203000 84600 394.1006 557000 518000 94000 45600 43400 10100 396.0906 2000000 1650000 \N \N \N \N 399.2502 1560000 1610000 1450000 1320000 1390000 1330000 3-methyladenine 479000 208000 312000 496000 422000 1190000 4,5-dihydroxyisophthalate 4570000 3000000 2500000 1670000 1480000 289000 4,8-sphingadienine 88700 90900 312000 469000 391000 679000 400.1480 784000 537000 432000 426000 462000 26600 403.1631 \N \N 6670 11400 35900 519000 407.0462 109000 117000 136000 142000 158000 113000 409.0199 722000 505000 32600 10700 5640 77500 409.1105 1770000 459000 306000 174000 622000 28800 415.2118 46200000 39300000 19300000 23700000 23400000 16700000 416.2148 12100000 10400000 5050000 6290000 6130000 4320000 417.2174 1890000 1640000 781000 957000 933000 645000 418.1569 1130000 881000 639000 789000 649000 87000 421.2332 1310000 1290000 1210000 1170000 1150000 1240000 427.0762 419000 531000 636000 731000 685000 773000 432.1717 21000000 25300000 14200000 15300000 15100000 462000 432.2379 21700000 20200000 9180000 11500000 11500000 7830000 433.1739 8390 7610 62300 130000 261000 981000 433.1747 3440000 3900000 2340000 2530000 2330000 76500 433.2413 5700000 5340000 2420000 2910000 3000000 2020000 434.1766 739000 \N \N \N \N \N 434.1857 908000 709000 253000 412000 395000 224000 434.2445 890000 778000 372000 437000 440000 334000 434.6871 470000 344000 137000 203000 199000 115000 437.1939 23100000 20400000 14300000 15700000 14800000 13400000 437.9727 632000 464000 34600 13600 5980 75100 438.1971 6080000 5420000 3810000 4280000 3890000 3490000 438.2384 7650 \N \N 82800 292000 4280000 438.9811 801000 614000 51100 12600 14400 96700 439.1424 373000 276000 402000 480000 471000 1960000 439.1995 957000 819000 594000 651000 621000 542000 439.2429 \N \N 5700 22000 79200 1150000 443.1234 164000 208000 178000 236000 220000 953000 446.1872 3020000 3000000 4030000 4690000 5250000 1030000 446.2547 448000 617000 303000 421000 368000 298000 448.1669 2560000 1520000 1140000 1480000 1260000 239000 454.2928 2090000 2160000 2850000 2880000 2850000 588000 455.2959 492000 493000 622000 635000 632000 147000 458.1864 9560000 7510000 5190000 2600000 3460000 4640000 458.2540 596000 531000 310000 346000 327000 247000 458.2747 387000 393000 820000 595000 612000 7910 459.1893 2160000 1330000 922000 513000 837000 856000 460.1669 13200000 18600000 8340000 6380000 5460000 50600 460.2021 2930000 1100000 872000 373000 405000 168000 460.2210 8640 \N 7600 123000 470000 2580000 460.2703 4260000 4190000 3160000 3470000 3460000 2780000 461.2063 597000 228000 184000 84900 88900 5570 461.2247 \N \N 6640 42300 137000 709000 461.2734 1140000 1160000 858000 903000 950000 723000 462.1820 2050000 2220000 1460000 1500000 1410000 252000 463.1848 51700 72400 61000 156000 275000 781000 470.1655_R1 4160000 3190000 1840000 1080000 1250000 87500 470.1655_R2 466000 3340000 209000 1210000 1300000 87500 471.1703 897000 692000 401000 256000 293000 25600 473.2656 2830000 3100000 2860000 2890000 2840000 2710000 474.2686 815000 847000 782000 793000 783000 747000 476.1620 5130000 3080000 3600000 3500000 3640000 904000 477.1641 998000 542000 690000 645000 636000 174000 478.2931 5710000 6020000 3400000 3440000 4080000 1530000 479.2968 1480000 1490000 891000 833000 986000 416000 480.2569 641000 564000 1310000 966000 955000 11400 487.1933 3710000 3210000 1710000 1130000 1340000 82200 488.1967 847000 707000 392000 277000 309000 21700 489.1395 1200000 847000 \N \N \N \N 489.1397 198000 \N \N \N \N \N 489.1987 157000 \N \N \N \N \N 489.6405 537000 \N \N \N \N \N 490.1777 12900000 14900000 9520000 9300000 9300000 935000 491.1804 2540000 2850000 1860000 1810000 1710000 247000 492.1472 6960000 5730000 3410000 1960000 2400000 125000 492.1935 221000 382000 494000 571000 701000 83500 493.1507 1590000 1350000 750000 456000 523000 28200 493.1508 226000 171000 115000 506000 547000 28200 493.2807 12500 6230 59400 47600 85000 854000 496.3397 4670000 6130000 8750000 8890000 9530000 3190000 497.1479 480000 726000 1310000 1580000 2530000 225000 497.3429 1220000 1560000 2270000 2350000 2540000 792000 4-aminobenzoate 67200000 50100000 43900000 30900000 27500000 62800000 4-AMINOBUTANOATE 66100000 61000000 102000000 113000000 126000000 31900000 4-deoxypyridoxine 5'-phosphate 488000 559000 62800 49200 26300 17600 4-GUANIDINOBUTANOATE 605000 393000 134000 67600 95600 269000 4-hydroxy-2,5-dimethyl-3(2H)-furanone 5250000 5130000 5520000 6000000 4960000 782000 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone 76900000 68300000 60600000 51000000 56700000 38200000 4-hydroxybutanoate 488000 336000 256000 239000 268000 602000 4-HYDROXY-L-PHENYLGLYCINE 2200000 2200000 1920000 1740000 1720000 1030000 4-methylthiobutanaldoxime 584000 940000 1260000 808000 875000 1180000 4-methylthiobutylhydroximoyl-cysteinylglycine 1240000 974000 564000 434000 426000 412000 4-methylumbelliferone_R1 477000 453000 417000 420000 478000 434000 4-methylumbelliferone_R2 841000 202000 1370000 1090000 42200 52400 4-prenylphlorisovalerophenone_R1 1580000 1460000 1390000 1480000 1450000 1380000 4-prenylphlorisovalerophenone_R2 269000 274000 264000 274000 271000 281000 515.2749 722000 720000 548000 590000 609000 498000 517.2023 652000 670000 189000 \N \N \N 517.2033 1780000 1750000 790000 587000 502000 28000 518.3255 279000 394000 415000 443000 512000 823000 519.1511 731000 563000 \N \N \N \N 520.3403 10400000 12800000 10600000 10500000 12400000 9940000 521.1653 1220000 761000 241000 272000 333000 226000 521.3437 2880000 3740000 3030000 3020000 3520000 2810000 522.1579 1810000 1710000 593000 208000 178000 34600 522.1583 6360000 5680000 3100000 1630000 1610000 60200 522.3469 497000 606000 529000 520000 579000 490000 522.3559 505000 499000 605000 738000 899000 327000 523.1628 434000 403000 147000 415000 409000 8690 523.1629 1510000 1350000 721000 415000 409000 25800 531.0647 448000 433000 392000 237000 253000 76500 531.2717 157000 481000 128000 191000 197000 95700 531.2748 692000 481000 128000 191000 197000 95700 533.1558 4110000 5120000 3780000 4000000 4010000 1990000 533.6582 1500000 1960000 1520000 1510000 1580000 771000 535.1087 122000 48600 94800 51500 429000 3880000 536.1121 37600 12300 28100 9060 110000 946000 538.1270 1130000 776000 492000 200000 320000 20400 538.1335 198000 140000 \N \N \N \N 541.1411 692000 879000 660000 687000 710000 395000 573.6400 838000 765000 \N \N \N \N 574.1418 482000 424000 7640 \N \N 5600 593.5115 520000 \N 41700 7170 47000 229000 5-AMINOLEVULINIC ACID 793000 357000 274000 193000 221000 187000 5-hydroxyindole acetate 14200000 11200000 3930000 2890000 2640000 361000 5-methoxyindoleacetaldehyde 620000 557000 106000 99300 141000 82100 5-methyl-DL-tryptophan_R1 225000 226000 97100 47500 61300 8490 5-methyl-DL-tryptophan_R2 641000 346000 80100 62100 45600 53000 5-methylthiopentanaldoxime 12500000 13800000 23100000 18500000 22500000 295000 5'-n-propylthioadenosine 7260000 6460000 1310000 1600000 655000 185000 605.1146 \N \N \N 9860 30800 478000 615.4975 36300 904000 217000 3260000 2760000 209000 616.5012 21200 436000 98300 1490000 1240000 77800 617.5150 668000 \N 245000 57500 1860000 44500 617.5152 370000 \N 3570000 1270000 52200 3940000 618.5154 350000 18300 62600 78200 814000 9450 618.5172 166000 \N 1540000 565000 25800 1700000 621.1087 148000 72900 192000 120000 876000 5670000 622.1123 54600 28300 61000 41100 280000 1720000 696.4180 80900 104000 266000 694000 607000 187000 6-gingerol 1620000 1540000 1680000 1680000 1620000 1660000 6-methylthiohexylhydroximate 1010000 870000 535000 447000 337000 12200 7,8-dihydropterin 1990000 2560000 1600000 2470000 1260000 41900 701.3734 127000 186000 411000 1280000 1080000 278000 704.2139 1240000 1670000 1090000 1250000 1130000 550000 704.7147 710000 794000 644000 699000 656000 345000 707.2234 1260000 1620000 1320000 1400000 1340000 982000 74.0244 733000 605000 721000 734000 696000 300000 740.5240 289000 \N 6940000 2030000 387000 5540000 741.5285 141000 \N 3040000 887000 182000 2430000 742.5307 38500 13900 817000 254000 55900 662000 742.5767 143000 444000 574000 363000 116000 542000 79.9906 570000 573000 366000 270000 304000 216000 796.5944 392000 38100 76500 33800 842000 11300 7-hydroxy-2-oxindole-3-acetic-acid_R1 6240000 5820000 3130000 3500000 1860000 507000 7-hydroxy-2-oxindole-3-acetic-acid_R2 2330000 1530000 442000 221000 627000 69500 801.5491 544000 \N \N \N 1370000 \N 802.5513 \N \N \N \N 644000 \N 85.0292 31800000 27400000 24300000 20700000 21800000 15900000 86.0299 1230000 1180000 972000 908000 874000 674000 8-methylthiooctanaldoxime 229000 537000 681000 605000 686000 37500 8-methylthiooctylhydroximate 1970000 2790000 4710000 4960000 4840000 981000 9,10-epoxy-12-cis-octadecenoate 1270000 1160000 1340000 1250000 1360000 1300000 90.0331 993000 1090000 818000 842000 844000 27900 90.0782 1060000 1230000 777000 851000 848000 29200 90.0921 1060000 734000 144000 263000 208000 55700 91.0590 8240000 9010000 6720000 6470000 6720000 178000 92.0598 998000 1110000 770000 819000 814000 22100 934.6451 574000 \N 38700 5740 57400 298000 939.5986 887000 \N 41800 9540 78900 475000 940.6032 499000 \N 10800 \N 53000 261000 956.6297 6030 312000 84300 914000 657000 69500 957.6325 \N 189000 45800 528000 403000 39800 958.6456 151000 \N 1050000 493000 23000 1220000 959.6527 80600 \N 614000 291000 16200 689000 961.5871 8970 494000 127000 1540000 1080000 114000 962.5918 8040 284000 80200 864000 614000 64900 963.6055 207000 \N 1750000 669000 27700 2100000 964.6062 138000 \N 1020000 428000 20800 1200000 97.0291 19400000 17200000 15000000 13100000 14200000 10800000 98.0323 1070000 839000 713000 599000 765000 585000 acetylcholine 721000 837000 1400000 1320000 1360000 29000 Adenine 1370000 1430000 6760000 13200000 6410000 2740000 Adenosine 3350000 2690000 1500000 1520000 2720000 636000 Adenosine monophosphate 10300000 9600000 4260000 3140000 4930000 485000 ADP 1840000 1860000 1030000 689000 415000 31100 albaflavenone_R1 1140000 1080000 1110000 1140000 1160000 1040000 albaflavenone_R2 115000 115000 126000 124000 105000 123000 allantoate 323000 555000 418000 394000 428000 372000 ALLANTOIN 372000 291000 171000 306000 390000 5460000 allylcysteine 249000 245000 96200 64600 54900 11700 ALPHA-AMINOADIPATE 986000 2160000 13400000 19500000 27300000 310000 aminoethoxyvinylglycine 4800000 5520000 3010000 3240000 2700000 794000 ammeline 355000 329000 346000 345000 390000 361000 Arginine 61200000 64200000 120000000 102000000 98700000 14500000 Aspartic acid 57100000 38300000 57800000 52700000 62200000 23500000 benzoate 486000 410000 309000 251000 280000 159000 benzylisothiocyanate 107000 107000 24100 7320 7650 6370 bergapten 324000 381000 89700 53900 224000 28600 BETA-ALANINE 240000000 259000000 190000000 195000000 197000000 5720000 BETAINE 23200000 22700000 48100000 11400000 9830000 6530000 betalamate 493000 568000 709000 717000 692000 660000 Caffeine-D3 1400000 1530000 1420000 1340000 1440000 1220000 CDP 740000 \N \N \N \N \N CITRATE 42200000 29800000 5280000 2540000 2440000 7710000 CITRULLINE 16400000 13100000 10000000 8860000 14400000 177000 CMP 976000 890000 375000 302000 429000 48500 coniferyl alcohol 306000 309000 165000 165000 216000 114000 coumarin_R1 41400 32700 34600 47500 122000 1250000 coumarin_R2 25100 23500 21600 27600 28400 200000 crepenynate 47000 51500 130000 346000 449000 510000 cycloheptadienyl_R1 1200000 711000 310000 288000 527000 155000 cycloheptadienyl_R2 1760000 315000 274000 132000 690000 95100 CYS-GLY 2460000 1550000 566000 539000 668000 466000 CYTOSINE 759000 672000 479000 390000 446000 1020000 D-(+)-GLUCOSAMINE 33800000 20400000 13300000 12600000 9740000 4890000 D-GLUCOSE-6-PHOSPHATE 4510000 4380000 2890000 2620000 2530000 953000 D-glucurono-6,3-lactone 16400000 10600000 7870000 5520000 4670000 151000 D-glyceraldehyde 256000 268000 288000 262000 276000 247000 DIETHANOLAMINE 2250000 1540000 1480000 1690000 2280000 3990000 dihydrocoumarin 221000 214000 220000 203000 235000 217000 dihydrosanguinarine 701000 845000 750000 784000 805000 736000 DIMBOA 3960000 3180000 818000 316000 90000 5550 DIMBOA-beta-D-glucoside 719000 640000 189000 73800 22100 6640 dioxindole-3-acetyl-3-O-beta-glucose 56700000 55900000 8070000 3730000 1900000 1220000 dithiothreitol 449000 396000 119000 83700 57300 140000 D-ribulose 1770000 1330000 1260000 1620000 2020000 99500 D-SORBITOL 30800000 28300000 25900000 30500000 23700000 3560000 D-sorbitol 3740000 3080000 2050000 1590000 1640000 502000 ethiin 2650000 2440000 1370000 1290000 1390000 114000 ethionine 369000 378000 165000 89200 112000 21900 ethyleneglycol-P 444000 319000 123000 68900 74400 174000 germacra-1(10),4,11(13)-trien-12-oate 1060000 997000 1020000 1010000 1070000 1010000 Glutamine 238000000 247000000 418000000 345000000 408000000 5790000 glutathione 32100000 26500000 14800000 10800000 11000000 10100000 GLYCINE 2450000 2550000 2020000 2500000 2610000 173000 GUANINE 1460000 1090000 1710000 5620000 2720000 735000 guanine 1250000 1220000 580000 593000 391000 69600 Guanosine 4040000 4020000 1840000 1730000 1330000 184000 Guanosine monophosphate 833000 519000 212000 158000 268000 29800 Histidine 12700000 10700000 9020000 8560000 9910000 2980000 homoarginine 31300000 30000000 50800000 43400000 45000000 13300000 homomethionine 47900000 59200000 39000000 56500000 29600000 155000 hypusine 390000 291000 473000 313000 406000 623000 indole-3-acetate_R1 1260000 1170000 821000 648000 531000 483000 indole-3-acetate_R2 278000 210000 189000 135000 130000 17500 indole-3-acetate_R3 436000 294000 174000 135000 130000 17500 indole-3-acetyl-L-aspartate 449000 218000 96200 486000 270000 38800 indole-3-acetyl-N-beta-D-glucose 13600000 10800000 6590000 4410000 4470000 294000 indole-3-acetyl-tyrosine 307000 56700 68800 20000 21400 6740 indole-3-carboxylate 711000 636000 180000 233000 121000 11100 ISOCITRIC ACID 1550000 833000 534000 362000 225000 416000 L-beta-phenylalanine 44700000 39700000 15100000 11100000 11000000 4660000 L-2-amino-4-oxo-5-chloropentanoate_R1 111000 110000 144000 89600 107000 55200 L-2-amino-4-oxo-5-chloropentanoate_R2 623000 535000 108000 149000 40900 187000 L-2-aminoadipate 505000 707000 374000 339000 451000 391000 L-2-PHOSPHOGLYCERIC ACID 1140000 919000 493000 350000 281000 214000 L-ASPARAGINE 15500000 25300000 30200000 20600000 21700000 27800000 lathyrine 32500000 35500000 35900000 39700000 31100000 4040000 L-dehydro-ascorbate_R1 7230000 5280000 957000 480000 449000 1540000 L-dehydro-ascorbate_R2 754000 302000 220000 122000 52500 207000 L-dopachrome 6210000 4690000 1280000 483000 141000 20000 Leucine-D10 1540000 1500000 1680000 1480000 1580000 1430000 L-glutamate-5-semialdehyde 211000 218000 94600 87800 102000 54100 linoleate 202000 226000 248000 216000 206000 212000 lipoamide 184000 174000 187000 161000 162000 48000 L-Isoleucine 42200000 33800000 26300000 16600000 16500000 9020000 L-METHIONINE 31300000 23300000 23600000 29000000 37200000 1980000 L-pipecolate 1550000 3210000 4490000 4780000 5080000 704000 L-quinate 1540000 1190000 411000 323000 312000 55400 L-SERINE 22100000 17000000 14400000 16300000 18700000 2070000 MANNOSE 29500000 18100000 12100000 12600000 9760000 8660000 melilotate 332000 341000 332000 292000 359000 308000 methionol 645000 560000 472000 518000 627000 66700 methyl (indol-3-yl)acetate 3510000 3220000 607000 187000 214000 5520 methylsuccinate 535000 412000 328000 279000 344000 259000 mugineate 2620000 1860000 2350000 2870000 3820000 5090000 N(PAI)-METHYL-L-HISTIDINE 3160000 2970000 2580000 3180000 3640000 4620000 N-ACETYLPUTRESCINE 1890000 1440000 367000 309000 303000 8870 N-amino DAP 379000 362000 418000 424000 375000 370000 N-dimethylethanolamine phosphate 956000 983000 523000 478000 671000 135000 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 8810000 7290000 5930000 6120000 7190000 8180000 nicotinamide 2060000 1710000 1010000 651000 768000 136000 NICOTINATE 831000 712000 534000 743000 567000 436000 N-METHYL-D-ASPARTIC ACID 513000000 549000000 361000000 331000000 336000000 45000000 norfuraneol 2470000 2150000 1850000 1380000 1620000 1090000 octanal_R1 1000000 1000000 1110000 1040000 1150000 1050000 octanal_R2 195000 187000 199000 185000 187000 179000 O-feruloylquinate_R1 607000 151000 35900 23600 38300 22000 O-feruloylquinate_R2 111000 120000 52700 32500 39000 58100 penicillamine 3420000 4100000 281000 222000 279000 238000 phaseic acid 2180000 1820000 864000 1050000 1080000 744000 phlorisovalerophenone 116000 118000 126000 129000 140000 130000 phosphate 4090000 4020000 2830000 2500000 2490000 1290000 PHOSPHO(ENOL)PYRUVIC ACID 970000 823000 510000 321000 266000 76300 PHOSPHOCHOLINE 42600000 33600000 10900000 12600000 13500000 4610000 phytosphingosine 676000 340000 370000 345000 356000 369000 PIPECOLATE 1280000 868000 451000 434000 542000 563000 piperidine 2710000 2170000 1730000 1100000 1230000 390000 Proline 298000000 227000000 170000000 95300000 125000000 210000000 pseudobaptigenin 1350000 1140000 762000 489000 568000 42800 PYRIDOXAL 142000 98600 41600 32900 76800 1030000 pyruvate 1310000 903000 351000 138000 194000 44800 QUINATE 747000 342000 353000 375000 175000 159000 S-(5'-ADENOSYL)-L-METHIONINE 3960000 3270000 2290000 2340000 2250000 132000 S-5-methylthiopentylhydroximoyl-L-cysteine 121000 638000 300000 199000 186000 18400 S-8-methylthiooctylhydroximoyl-L-cysteine 124000 110000 119000 138000 141000 148000 scoparone_R1 356000 223000 116000 99600 240000 145000 scoparone_R2 782000 147000 161000 73100 368000 135000 sinapyl-alcohol 140000 111000 50800 47200 85200 72200 SN-GLYCEROL 3-PHOSPHATE 589000 760000 281000 236000 260000 254000 succinate 1600000 1490000 1210000 883000 666000 70500 SUCCINATE 1380000 1280000 1100000 829000 632000 37500 SUCROSE 42400000 47100000 44600000 45200000 43100000 34100000 Threonine 49200000 42300000 36900000 31300000 34100000 4140000 TRANS-ACONITATE 202000 112000 40600 20800 18500 19300 TRANS-CINNAMATE 139000 138000 130000 142000 151000 138000 Tryptophan 12300000 11800000 8030000 7530000 7600000 2990000 Tryptophan-2,3,3-D3 10100000 11100000 13900000 13900000 13600000 12600000 Tryptophan-2,3,3-D3-NH3 2310000 2450000 3230000 3120000 3190000 2940000 Tryptophan-NH3 3220000 2930000 2010000 1860000 1900000 718000 Tyrosine 37900000 30700000 20500000 15600000 16600000 5430000 uracil 1060000 779000 459000 420000 468000 167000 URACIL 207000 210000 606000 964000 423000 165000 Urate 462000 370000 761000 1450000 401000 17400 Uridine 5'-diphosphate 2320000 1930000 1320000 711000 511000 46300 Uridine 5'-monophosphate 4500000 3990000 1290000 697000 1440000 69700 UROCANATE 1720000 1240000 504000 592000 581000 131000 Valine 104000000 76800000 48100000 30900000 32500000 4580000 vanillyl mandelate_R1 113000 77100 59200 37100 155000 7870 vanillyl mandelate_R2 870000 722000 158000 53800 41800 5190 metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum alpha-ethyl-L-glutamate 1.2 176.0921 alpha-methyl-tyrosine 7.28 196.0971 beta-eudesmol 15.37 223.2057 gamma-glutamyl-ethylamide 0.9 175.1079 gamma-glutamyl-isopropylamide 1.38 189.1234 omega-hydroxylaurate 12.71 217.1803 (13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate 11.78 13119151 353.2306 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone 0.9 25243894 141.0548 (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate 3.08 53323638 188.0543 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R1 11.19 52940143 331.2483 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R2 11.78 52940143 331.2487 (9Z,12E)-octadecadienoate 16.43 25246006 281.2475 (R)-MALATE 1.13 92824 157.0111 1,5-anhydro-D-mannitol 12.87 445184 165.0762 101.0239 2.41 101.0239 103.0563 0.83 103.0563 104.0825 0.87 104.0825 104.1076 0.87 104.1076 104.1357 0.87 104.1357 105.0745 0.86 105.0745 105.1109 0.87 105.1109 106.0754 0.86 106.0754 106.1119 0.87 106.1119 106.9512 0.71 106.9512 108.5131 2.41 108.5131 111.1173 15.2 111.1173 111.1175 12.71 111.1175 112.8963 0.75 112.8963 116.1045 0.89 116.1045 116.5107 1.16 116.5107 116.9861 0.78 116.9861 117.0744 0.89 117.0744 117.5184 2.41 117.5184 118.0203 2.41 118.0203 118.0754 0.89 118.0754 119.0857 12.87 119.0857 119.0901 1.19 119.0901 120.0216 2.43 120.0216 121.069 0.79 121.069 122.5106 2.04 122.5106 122.925 0.72 122.925 124.923 0.72 124.923 125.5159 1.14 125.5159 128.0427 0.89 128.0427 129.0185 2.02 129.0185 130.0216 2.03 130.0216 130.0654_R1 8.17 130.0654 130.0654_R2 7.86 130.0654 130.0656 11.6 130.0656 130.0932 0.81 130.0932 130.1593 8.04 130.1593 130.9822 1.19 130.9822 131 1.14 131 131.0227 2.03 131.0227 133.1055 2.36 133.1055 133.1056 2.58 133.1056 134.0051 2.02 134.0051 134.0815 0.89 134.0815 135.0281 1.41 135.0281 135.0294 1.12 135.0294 135.048 0.85 135.048 135.1019 7.14 135.1019 135.1172_R1 9.6 135.1172 135.1172_R2 10.26 135.1172 136.0387 0.93 136.0387 136.0487 0.78 136.0487 137.0653 1.62 137.0653 137.5158 1.26 137.5158 138.0077 2.41 138.0077 138.0162 1.2 138.0162 139.0029_R1 2.02 139.0029 139.0029_R2 3.37 139.0029 139.0504 3.05 139.0504 139.0586 0.89 139.0586 139.5312 0.85 139.5312 140.0052 1.14 140.0052 140.539 0.84 140.539 141.0161 1.19 141.0161 142.0227 1.27 142.0227 142.0517 6.73 142.0517 142.0703 8.92 142.0703 144.9978 1.09 144.9978 145.0499 0.89 145.0499 145.513 2.03 145.513 146.015 2.02 146.015 146.0531 0.89 146.0531 146.1178 7.38 146.1178 146.1179 6.53 146.1179 146.5151 2.03 146.5151 146.5209 1.25 146.5209 147.0125 2.41 147.0125 147.0624 9.85 147.0624 148.0133 0.82 148.0133 148.0327 2.03 148.0327 148.0436 1.37 148.0436 148.097 0.89 148.097 148.1095 0.76 148.1095 148.5486 8.58 148.5486 149.0234 14.85 149.0234 149.0236 1.27 149.0236 149.0415 7.56 149.0415 149.0639 0.82 149.0639 149.1174 8 149.1174 149.9612 1.05 149.9612 149.9613 1.45 149.9613 150.0646 0.82 150.0646 150.0741 0.78 150.0741 150.9702 0.98 150.9702 151.0572 6.74 151.0572 151.9502 0.73 151.9502 152.0167 10.08 152.0167 152.0321 1.94 152.0321 152.0343 0.72 152.0343 154 1.14 154 154.5042 1.12 154.5042 154.5182 2.03 154.5182 155.0598 9.34 155.0598 155.9745 1.45 155.9745 155.9955 1.17 155.9955 156.0858 10.32 156.0858 156.5366 8.56 156.5366 157.0134 3.38 157.0134 157.0181 2.02 157.0181 157.0377 8.56 157.0377 157.0838 7.13 157.0838 158.0133 0.9 158.0133 158.0154 1.94 158.0154 158.0814 6.76 158.0814 158.1655_R1 0.83 158.1655 158.1655_R2 1.12 158.1655 158.9222 0.75 158.9222 159.0133 1.01 159.0133 159.0847 6.77 159.0847 161.1287 0.79 161.1287 163.0793 0.99 163.0793 163.1329 8.91 163.1329 164.0299 1.46 164.0299 164.0633 0.89 164.0633 164.092 0.82 164.092 164.1365 8.91 164.1365 164.5228 8.56 164.5228 164.5342 8.03 164.5342 166.0303 6.36 166.0303 166.0827 0.84 166.0827 167.0733 0.8 167.0733 167.0832 8.84 167.0832 167.0898 6.36 167.0898 168.0125 1.04 168.0125 169.0935 0.8 169.0935 170.0454 0.75 170.0454 171.0169 0.76 171.0169 171.0991 7.71 171.0991 172.0705 11.7 172.0705 172.1334 8.55 172.1334 172.5201 8.02 172.5201 172.9773_R1 1.45 172.9773 172.9773_R2 1.01 172.9773 172.9917 1.08 172.9917 173.0162 0.76 173.0162 174.039 1.64 174.039 174.0763 1 174.0763 174.8964 0.75 174.8964 174.9916 2.41 174.9916 175.0076 2.38 175.0076 175.0077 1.2 175.0077 175.1442 0.78 175.1442 176.0178 0.75 176.0178 176.0272 2.02 176.0272 176.1226 0.76 176.1226 176.8945 0.75 176.8945 177.0311 7.24 177.0311 177.0501 8.56 177.0501 177.1067 0.85 177.1067 177.1638 14.5 177.1638 177.164 11.23 177.164 177.1643 11.55 177.1643 177.5518 8.56 177.5518 178.044 1.23 178.044 178.0506 8.25 178.0506 178.0713 0.87 178.0713 179.049 1.67 179.049 180.1002 7.76 180.1002 180.1597 7.09 180.1597 181.0089 2.42 181.0089 181.0901 0.82 181.0901 182.0292 0.98 182.0292 182.0484 0.88 182.0484 182.5282 1.7 182.5282 183.0044 2.41 183.0044 183.0052 1.17 183.0052 183.081 13.32 183.081 183.0993 7.21 183.0993 184.0901 0.8 184.0901 185.0473 8.03 185.0473 185.0763 0.73 185.0763 185.1148 8.91 185.1148 186.1182 8.91 186.1182 186.1858 11.52 186.1858 187.0307 0.78 187.0307 187.0577 1.19 187.0577 188.0667 0.8 188.0667 190.1381 0.84 190.1381 190.1632 0.77 190.1632 190.5364 7.71 190.5364 190.9636 2.41 190.9636 190.9868 1.15 190.9868 191.039 1.02 191.039 191.0899 11.53 191.0899 191.1642 10.32 191.1642 192.0558 0.98 192.0558 193.0022 2.42 193.0022 193.0684 5.22 193.0684 194.0377 2.03 194.0377 194.1152 8.54 194.1152 195.1017 13.52 195.1017 195.1382 10.22 195.1382 195.1383 9.6 195.1383 195.1747 14.49 195.1747 195.1748 11.23 195.1748 196.0107 1.2 196.0107 196.1052 13.52 196.1052 197.0041 1.14 197.0041 197.5443 7.24 197.5443 198.0071 2.41 198.0071 198.0461 7.25 198.0461 198.0973 0.8 198.0973 198.9722 2.42 198.9722 199.1007 0.8 199.1007 199.1694 15.2 199.1694 199.1695 12.71 199.1695 2-(6'-methylthio)hexylmalate 1.57 44237241 265.1117 2,3-dihydroxy-3-methylvalerate 0.8 12 149.0807 200.0445 1.02 200.0445 200.0762 0.88 200.0762 200.2013 12.69 200.2013 200.546 1.02 200.546 201.0504 0.89 201.0504 201.2045 12.69 201.2045 202.5653_R1 7.18 202.5653 202.5653_R2 7.55 202.5653 202.9864 2.42 202.9864 203.1505 1.04 203.1505 204.0869 0.89 204.0869 204.5339 7.6 204.5339 205.1185 0.89 205.1185 205.1228 11.7 205.1228 206.0527 8.86 206.0527 206.0716 0.8 206.0716 206.0966 12.43 206.0966 206.1006 7.73 206.1006 206.8862 0.72 206.8862 207.0067 0.8 207.0067 207.0084 2.42 207.0084 207.0523 0.95 207.0523 207.0673 10.7 207.0673 207.11 7.73 207.11 208.9758 0.75 208.9758 209.0508 8.25 209.0508 209.0522 7.85 209.0522 209.064 8.03 209.064 209.0642 7.79 209.0642 209.1194 7.73 209.1194 209.9567 0.76 209.9567 210.0610_R1 2.02 210.061 210.0610_R2 1.21 210.061 210.9761 0.75 210.9761 211.0644 2.02 211.0644 211.5525 1.02 211.5525 212.0079 2.03 212.0079 212.5094 2.02 212.5094 212.5859 9.6 212.5859 212.8522 0.74 212.8522 213.1099 9.55 213.1099 213.1463 10.32 213.1463 213.5395 7.6 213.5395 213.9795 2.42 213.9795 214.0256 1.8 214.0256 214.0409 7.58 214.0409 214.8498 0.74 214.8498 216.0195 2.03 216.0195 216.9823 2.41 216.9823 217.0204 2.02 217.0204 217.0586 7.6 217.0586 217.1049 6.87 217.1049 217.1075 9.05 217.1075 218.0394 8.29 218.0394 218.1135 0.91 218.1135 218.9427 0.76 218.9427 218.9584 2.41 218.9584 218.9814 1.15 218.9814 219.0269 0.8 219.0269 219.0975 1.3 219.0975 219.1955 12.87 219.1955 219.5384 1.01 219.5384 219.6231 8.93 219.6231 220.0303 0.8 220.0303 220.0389 0.93 220.0389 220.1179 6.75 220.1179 220.1225 8.84 220.1225 220.131 9.8 220.131 220.5575 1 220.5575 220.9969 2.42 220.9969 221.0059 1.13 221.0059 221.0252 0.81 221.0252 221.0422 8.39 221.0422 221.0423 0.79 221.0423 221.1173 14.33 221.1173 221.1216 6.75 221.1216 222.0291 0.79 222.0291 222.0454 0.79 222.0454 222.0761 8.96 222.0761 222.1467 10.13 222.1467 223.0406 0.79 223.0406 223.1334 11.71 223.1334 224.0275 0.79 224.0275 224.9564 0.8 224.9564 225.0469 7.6 225.0469 225.5489 7.6 225.5489 226.1276 11.18 226.1276 226.1801 10.69 226.1801 226.1802 11.12 226.1802 227.0448 8.34 227.0448 228.1964 11.51 228.1964 229.1412 8.62 229.1412 229.1546 6.21 229.1546 229.5657_R1 8.22 229.5657 229.5657_R2 7.85 229.5657 229.5657_R3 8.38 229.5657 229.9746 1.14 229.9746 230.9816 2.02 230.9816 231.5524 8.56 231.5524 233.0333 7.6 233.0333 233.0788 9.89 233.0788 233.099 9.6 233.099 233.601 9.61 233.601 234.9538 1.14 234.9538 235.9615 2.42 235.9615 236.1496 0.95 236.1496 236.2222 12.86 236.2222 236.9927 1.13 236.9927 237.5718 7.6 237.5718 238.0378 0.94 238.0378 238.0922 2.03 238.0922 239.089 9.05 239.089 239.0914 10.9 239.0914 239.0943 2.24 239.0943 239.1489 7.19 239.1489 241.1544 6.36 241.1544 241.1777 12.87 241.1777 242.0182 1.19 242.0182 242.9825 2.03 242.9825 244.0579 8.96 244.0579 244.1183 8.31 244.1183 244.1908 10.69 244.1908 245.0616 8.96 245.0616 245.0625 8.28 245.0625 245.0626 8.11 245.0626 245.5602 7.58 245.5602 246.062 7.58 246.062 247.557 7.57 247.557 247.5576 8.28 247.5576 247.5966 12.88 247.5966 248.0982 12.87 248.0982 248.9917 2.02 248.9917 249.0441 0.79 249.0441 250.1184 13.14 250.1184 250.1779 11.5 250.1779 251.1617_R1 9.52 251.1617 251.1617_R2 10.51 251.1617 253.5467 7.6 253.5467 254.0681 8.28 254.0681 254.5597 7.91 254.5597 254.5598 8.25 254.5598 254.5658 7.59 254.5658 255.009 2.03 255.009 255.0978 1.55 255.0978 256.2632 16.29 256.2632 257.0598 1.41 257.0598 257.5619 1.41 257.5619 258.0499 1.09 258.0499 258.11 0.82 258.11 258.5516 1.09 258.5516 259.0811 0.89 259.0811 259.1137 0.82 259.1137 261.1097 11.17 261.1097 261.1312 7.19 261.1312 262.9982 2.03 262.9982 263.0226 1.22 263.0226 263.2369 16.43 263.2369 263.2372 15.35 263.2372 263.2374 12.92 263.2374 265.0222 0.8 265.0222 265.1547_R1 7.94 265.1547 265.1547_R2 7.74 265.1547 266.0736 7.59 266.0736 266.075 1.72 266.075 268.1096 12.87 268.1096 268.6111 12.87 268.6111 269.128 10.28 269.128 269.1357 9.32 269.1357 269.5653 8.15 269.5653 269.5654_R1 7.86 269.5654 269.5654_R2 8.43 269.5654 269.6296 10.28 269.6296 270.0667 7.86 270.0667 270.1183 0.8 270.1183 272.0657 1.1 272.0657 275.0071 2.41 275.0071 275.0731 8.16 275.0731 275.1099 3.6 275.1099 275.5749 8.16 275.5749 276.9871 2.02 276.9871 277.0913 0.85 277.0913 277.096 12.88 277.096 277.5511_R1 7.87 277.5511 277.5511_R2 8.19 277.5511 279.0476 0.86 279.0476 279.0513 1.02 279.0513 279.6474 13.35 279.6474 280.2637 15.41 280.2637 281.025 2.4 281.025 281.0676 0.87 281.0676 281.0708 0.94 281.0708 281.1501 7.38 281.1501 282.0815 8.38 282.0815 282.0897 7.87 282.0897 282.142 12.88 282.142 282.2793 16.39 282.2793 283.2826 16.39 283.2826 284.2066 7.19 284.2066 287.0524_R1 1.13 287.0524 287.0524_R2 2.02 287.0524 287.1365_R1 7.94 287.1365 287.1365_R2 7.78 287.1365 287.9805 2.03 287.9805 288.5411 6.64 288.5411 289.6415 10.28 289.6415 290.0786 8.08 290.0786 290.0788 7.87 290.0788 290.58 7.87 290.58 290.5801 8.06 290.5801 292.2018_R1 8.88 292.2018 292.2018_R2 7.08 292.2018 292.959 2.03 292.959 293.0088 1.13 293.0088 293.0845 0.79 293.0845 295.5865 8.16 295.5865 296.259 13.86 296.259 298.065 7.97 298.065 298.0651 7.87 298.0651 298.0966 0.88 298.0966 298.0968 7.45 298.0968 298.9934 0.76 298.9934 299.1006 7.45 299.1006 299.1489 9.12 299.1489 299.1495 12.87 299.1495 299.9967 0.76 299.9967 2-aceto-2-hydroxy-butanoate 0.83 22 147.066 2-dehydro-3-deoxy-L-rhamnonate 0.89 49852300 163.0602 2-isopropylmaleate 0.89 5280533 159.0656 2-keto-6-aminocaproate 0.85 26 146.0815 2-keto-L-gulonate 8.3 7059386 195.0486 2-oxindole-3-acetyl-L-aspartate 7.95 23 307.0924 2-oxoglutarate 2.02 2 147.0289 2-oxo-indole-3-acetate 7.97 23 192.0653 3-(2'-methylthio)ethylmalic-acid 1.01 32 209.0497 3-(phosphonoacetylamido)-L-alanine 7.59 46926153 227.0441 3,4-dihydroxyphenylglycol 2.38 91528 171.0632 300.202 7.44 300.202 305.1569 7.44 305.1569 306.9974 1.13 306.9974 307.0833 4.19 307.0833 307.1638 7.45 307.1638 308.0209 2.02 308.0209 308.5229 2.02 308.5229 309.058 0.78 309.058 309.0945 1.69 309.0945 310.8286 0.75 310.8286 311.1235 7.08 311.1235 311.1263 12.81 311.1263 311.1857 12.29 311.1857 312.9668 1.14 312.9668 313.2739 15.29 313.2739 316.2847 12.29 316.2847 318.2406 13.86 318.2406 320.9718 0.77 320.9718 321.1158 1.23 321.1158 321.1313 9.12 321.1313 321.9618 1.12 321.9618 322.1328 0.79 322.1328 322.9695 1.13 322.9695 325.1131 0.89 325.1131 326.1163 0.89 326.1163 326.2323 10.28 326.2323 326.2325 10.95 326.2325 327.1175 0.89 327.1175 327.2364 10.28 327.2364 327.2366 10.91 327.2366 328.2325 7.44 328.2325 331.1366 8.3 331.1366 331.1498 1.33 331.1498 332.1335 7.24 332.1335 332.5614 3.8 332.5614 333.0639 3.79 333.0639 333.1046 10.88 333.1046 333.5691 6.33 333.5691 334.2349 12.75 334.2349 335.0954 1.61 335.0954 335.1 13.26 335.1 337.0897 7.24 337.0897 337.1048 13.69 337.1048 337.2733 15.67 337.2733 337.2734 15.31 337.2734 337.2735 14.61 337.2735 338.2674 12.1 338.2674 338.2675 11.72 338.2675 339.1273_R1 8.19 339.1273 339.1273_R2 7.86 339.1273 347.0917 0.89 347.0917 347.0946 6.35 347.0946 347.1312 7.18 347.1312 349.0739 1.8 349.0739 350.075 1.78 350.075 350.5443 8.6 350.5443 351.0693 0.83 351.0693 352.0728 0.82 352.0728 353.2302 11.19 353.2302 354.2857 12.56 354.2857 354.3111 13.86 354.3111 355.0995 6.93 355.0995 355.0998 7.13 355.0998 355.2838 15.27 355.2838 355.284 13.03 355.284 355.2842 12.89 355.2842 355.2849 13.71 355.2849 355.2865 12.72 355.2865 356.2879 15.27 356.2879 356.2883 12.89 356.2883 359.1717 12.86 359.1717 359.2409 12.57 359.2409 360.1058 8.17 360.1058 360.1496 0.89 360.1496 361.1534 0.89 361.1534 362.0974 1.01 362.0974 362.1546 0.89 362.1546 362.217 9.6 362.217 362.3267 12.67 362.3267 362.5982 1 362.5982 363.0998 1 363.0998 366.1091 0.93 366.1091 367.1098 0.94 367.1098 367.173 9.6 367.173 370.0829 1 370.0829 371.1169 7.6 371.1169 372.1192 7.6 372.1192 376.0999 7.98 376.0999 380.1342 8.15 380.1342 381.0796 0.88 381.0796 382.0832 0.88 382.0832 383.0757 0.88 383.0757 383.0953 7.68 383.0953 387.0404 1 387.0404 388.1808 0.89 388.1808 389.0874 7.59 389.0874 389.1851 0.89 389.1851 389.5884 7.6 389.5884 390.0905 7.6 390.0905 392.0947 7.59 392.0947 393.0983 7.6 393.0983 394.1006 7.59 394.1006 396.0906 8.3 396.0906 399.2502 13.74 399.2502 3-methyladenine 1.65 3 150.0776 4,5-dihydroxyisophthalate 1.2 54746222 199.022 4,8-sphingadienine 12.77 71296149 298.2741 400.148 0.88 400.148 403.1631 9.94 403.1631 407.0462 1.01 407.0462 409.0199 2.03 409.0199 409.1105 8.29 409.1105 415.2118 12.87 415.2118 416.2148 12.87 416.2148 417.2174 12.87 417.2174 418.1569 0.87 418.1569 421.2332 13.74 421.2332 427.0762 1.02 427.0762 432.1717 0.88 432.1717 432.2379 12.87 432.2379 433.1739 9.98 433.1739 433.1747 0.88 433.1747 433.2413 12.87 433.2413 434.1766 0.89 434.1766 434.1857 12.87 434.1857 434.2445 12.87 434.2445 434.6871 12.87 434.6871 437.1939 12.88 437.1939 437.9727 2.02 437.9727 438.1971 12.87 438.1971 438.2384 8.94 438.2384 438.9811 2.02 438.9811 439.1424 0.87 439.1424 439.1995 12.87 439.1995 439.2429 8.96 439.2429 443.1234 0.92 443.1234 446.1872 0.88 446.1872 446.2547 12.87 446.2547 448.1669 0.88 448.1669 454.2928 13.57 454.2928 455.2959 13.58 455.2959 458.1864 0.89 458.1864 458.254 12.87 458.254 458.2747 10.29 458.2747 459.1893 0.89 459.1893 460.1669 0.83 460.1669 460.2021 1.06 460.2021 460.221 8.93 460.221 460.2703 12.87 460.2703 461.2063 1.09 461.2063 461.2247 8.94 461.2247 461.2734 12.87 461.2734 462.182 0.88 462.182 463.1848 10.04 463.1848 470.1655_R1 8.16 470.1655 470.1655_R2 8.05 470.1655 471.1703 8.16 471.1703 473.2656 12.88 473.2656 474.2686 12.88 474.2686 476.162 0.89 476.162 477.1641 0.89 477.1641 478.2931 13.16 478.2931 479.2968 13.16 479.2968 480.2569 10.28 480.2569 487.1933 8.16 487.1933 488.1967 8.16 488.1967 489.1395 8.15 489.1395 489.1397 8.31 489.1397 489.1987 8.15 489.1987 489.6405 8.15 489.6405 490.1777 0.88 490.1777 491.1804 0.88 491.1804 492.1472 8.16 492.1472 492.1935 1.41 492.1935 493.1507 8.16 493.1507 493.1508 8.05 493.1508 493.2807 8.5 493.2807 496.3397 13.85 496.3397 497.1479 1.42 497.1479 497.3429 13.84 497.3429 4-aminobenzoate 0.89 4876 138.0553 4-AMINOBUTANOATE 0.86 119 104.0713 4-deoxypyridoxine 5'-phosphate 7.59 95687 234.0523 4-GUANIDINOBUTANOATE 1.72 500 146.0928 4-hydroxy-2,5-dimethyl-3(2H)-furanone 0.81 19309 129.055 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone 0.89 17755065 127.0393 4-hydroxybutanoate 0.83 4 105.0551 4-HYDROXY-L-PHENYLGLYCINE 0.89 36143 168.0657 4-methylthiobutanaldoxime 0.76 3 134.0644 4-methylthiobutylhydroximoyl-cysteinylglycine 1.68 90658957 310.0873 4-methylumbelliferone_R1 12.54 5280567 177.0549 4-methylumbelliferone_R2 8.28 5280567 177.0535 4-prenylphlorisovalerophenone_R1 14.85 25200610 279.159 4-prenylphlorisovalerophenone_R2 13.66 25200610 279.159 515.2749 12.87 515.2749 517.2023 8.19 517.2023 517.2033 7.86 517.2033 518.3255 12.84 518.3255 519.1511 7.87 519.1511 520.3403 13.36 520.3403 521.1653 0.89 521.1653 521.3437 13.35 521.3437 522.1579 8.15 522.1579 522.1583 7.86 522.1583 522.3469 13.35 522.3469 522.3559 14.04 522.3559 523.1628 8.05 523.1628 523.1629 7.86 523.1629 531.0647 1.08 531.0647 531.2717 12.92 531.2717 531.2748 12.9 531.2748 533.1558 0.96 533.1558 533.6582 0.96 533.6582 535.1087 8.32 535.1087 536.1121 8.32 536.1121 538.127 6.64 538.127 538.1335 7.87 538.1335 541.1411 0.97 541.1411 573.64 7.6 573.64 574.1418 7.61 574.1418 593.5115 15.35 593.5115 5-AMINOLEVULINIC ACID 0.8 137 132.065 5-hydroxyindole acetate 8.56 5 192.0658 5-methoxyindoleacetaldehyde 7.73 45479662 190.0846 5-methyl-DL-tryptophan_R1 8.71 5 219.1131 5-methyl-DL-tryptophan_R2 0.8 5 219.113 5-methylthiopentanaldoxime 0.79 25010757 148.0797 5'-n-propylthioadenosine 0.85 5 326.1269 605.1146 8.83 605.1146 615.4975 16.08 615.4975 616.5012 16.08 616.5012 617.515 15.66 617.515 617.5152 14.49 617.5152 618.5154 16.03 618.5154 618.5172 14.53 618.5172 621.1087 8.6 621.1087 622.1123 8.6 622.1123 696.418 12.92 696.418 6-gingerol 12.88 442793 295.1906 6-methylthiohexylhydroximate 1.24 44237358 194.066 7,8-dihydropterin 0.76 65260 166.0712 701.3734 12.89 701.3734 704.2139 0.95 704.2139 704.7147 0.93 704.7147 707.2234 0.93 707.2234 74.0244 0.77 74.0244 740.524 16.88 740.524 741.5285 16.85 741.5285 742.5307 16.89 742.5307 742.5767 16.71 742.5767 79.9906 0.72 79.9906 796.5944 15.92 796.5944 7-hydroxy-2-oxindole-3-acetic-acid_R1 8.03 723 208.0606 7-hydroxy-2-oxindole-3-acetic-acid_R2 7.58 723 208.0607 801.5491 16.01 801.5491 802.5513 16.01 802.5513 85.0292 0.89 85.0292 86.0299 0.89 86.0299 8-methylthiooctanaldoxime 0.93 25010745 190.1268 8-methylthiooctylhydroximate 0.89 44237310 222.0972 9,10-epoxy-12-cis-octadecenoate 14.73 86583477 297.2421 90.0331 0.78 90.0331 90.0782 0.78 90.0782 90.0921 0.84 90.0921 91.059 0.78 91.059 92.0598 0.78 92.0598 934.6451 15.34 934.6451 939.5986 15.34 939.5986 940.6032 15.4 940.6032 956.6297 16.07 956.6297 957.6325 16.06 957.6325 958.6456 14.48 958.6456 959.6527 14.51 959.6527 961.5871 16.07 961.5871 962.5918 16.09 962.5918 963.6055 14.51 963.6055 964.6062 14.49 964.6062 97.0291 0.89 97.0291 98.0323 0.89 98.0323 acetylcholine 0.8 187 147.1244 Adenine 1.63 190 136.0621 Adenosine 5.92 60961 268.1041 Adenosine monophosphate 1.79 6083 348.0702 ADP 0.98 6022 428.0364 albaflavenone_R1 14.43 25137938 219.1746 albaflavenone_R2 15.92 25137938 219.1745 allantoate 0.83 5287444 177.0619 ALLANTOIN 0.86 204 159.0514 allylcysteine 3.01 23437571 162.0585 ALPHA-AMINOADIPATE 0.89 92136 162.0762 aminoethoxyvinylglycine 0.89 6436272 161.0924 ammeline 7.13 12583 128.0548 Arginine 0.76 6322 175.1193 Aspartic acid 0.77 5960 134.0451 benzoate 3.54 242 123.0446 benzylisothiocyanate 6.68 2346 150.0383 bergapten 7.93 5 217.0509 BETA-ALANINE 0.78 239 90.0557 BETAINE 0.91 247 118.0867 betalamate 1 25246067 212.054 Caffeine-D3 8 13001298 198.1065 CDP 0.87 6132 404.0251 CITRATE 2.02 311 215.0165 CITRULLINE 0.84 9750 176.1033 CMP 0.92 6131 324.0591 coniferyl alcohol 7.12 1549095 181.0861 coumarin_R1 8.92 323 147.0442 coumarin_R2 7.03 323 147.0442 crepenynate 15.62 5461139 279.2318 cycloheptadienyl_R1 9.28 44123451 225.0757 cycloheptadienyl_R2 8.31 44123451 225.0757 CYS-GLY 0.89 439498 179.0488 CYTOSINE 0.89 597 112.051 D-(+)-GLUCOSAMINE 0.82 439213 180.0869 D-GLUCOSE-6-PHOSPHATE 0.9 5958 261.0373 D-glucurono-6,3-lactone 1.24 92283 177.0382 D-glyceraldehyde 5.47 79014 91.0397 DIETHANOLAMINE 0.79 8113 106.0868 dihydrocoumarin 13.69 660 149.0601 dihydrosanguinarine 10.88 124069 334.1081 DIMBOA 8.3 2358 212.0554 DIMBOA-beta-D-glucoside 8.33 374.1084 dioxindole-3-acetyl-3-O-beta-glucose 7.6 25244878 370.1135 dithiothreitol 2.03 446094 155.02 D-ribulose 1.5 151261 151.062 D-SORBITOL 0.8 5780 205.0686 D-sorbitol 3.56 5780 183.0849 ethiin 0.84 146416 166.0535 ethionine 6.65 25674 164.0728 ethyleneglycol-P 2.02 12691400 143.0104 germacra-1(10),4,11(13)-trien-12-oate 14.34 25245824 235.1694 Glutamine 0.79 5961 147.0767 glutathione 1.68 124886 308.0914 GLYCINE 0.78 750 76.0401 GUANINE 1.6 764 152.0563 guanine 6.38 764 152.057 Guanosine 6.38 6802 284.0987 Guanosine monophosphate 2.08 6804 364.0651 Histidine 0.76 6274 156.0771 homoarginine 0.84 9085 189.1346 homomethionine 0.75 11298145 164.0742 hypusine 0.75 65396 234.1813 indole-3-acetate_R1 9.97 802 176.0707 indole-3-acetate_R2 8.01 802 176.0706 indole-3-acetate_R3 7.88 802 176.0708 indole-3-acetyl-L-aspartate 8.85 6921620 291.0975 indole-3-acetyl-N-beta-D-glucose 7.86 25203545 338.1238 indole-3-acetyl-tyrosine 10.07 44123409 339.1336 indole-3-carboxylate 7.82 69867 162.0548 ISOCITRIC ACID 1.2 1198 215.0165 L-beta-phenylalanine 6.36 166.0865 L-2-amino-4-oxo-5-chloropentanoate_R1 1.22 25200575 166.0251 L-2-amino-4-oxo-5-chloropentanoate_R2 2.03 25200575 166.0263 L-2-aminoadipate 1.59 92136 162.0762 L-2-PHOSPHOGLYCERIC ACID 0.89 439278 187.0003 L-ASPARAGINE 0.76 6267 133.0611 lathyrine 0.8 166766 183.0867 L-dehydro-ascorbate_R1 2.02 15558810 175.024 L-dehydro-ascorbate_R2 1.17 15558810 175.0241 L-dopachrome 8.3 46173181 194.0447 Leucine-D10 2.58 142.1649 L-glutamate-5-semialdehyde 2.03 193305 132.0659 linoleate 12.92 5280450 281.2478 lipoamide 1.63 863 206.0661 L-Isoleucine 2.58 6306 132.1023 L-METHIONINE 1.5 6137 150.0587 L-pipecolate 0.72 439227 130.0865 L-quinate 8.55 6508 193.0691 L-SERINE 0.76 5951 106.0505 MANNOSE 0.81 18950 203.0529 melilotate 13.52 873 167.0708 methionol 0.76 10448 107.0538 methyl (indol-3-yl)acetate 11.56 74706 190.0866 methylsuccinate 0.89 10349 133.0497 mugineate 0.79 45266663 321.1289 N(PAI)-METHYL-L-HISTIDINE 0.79 64969 170.0926 N-ACETYLPUTRESCINE 1.21 122356 131.1182 N-amino DAP 9.08 25201959 206.1152 N-dimethylethanolamine phosphate 0.78 25201906 170.0585 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.77 440120 189.1599 nicotinamide 3.79 936 123.0557 NICOTINATE 1.5 938 124.0397 N-METHYL-D-ASPARTIC ACID 0.82 22880 148.0607 norfuraneol 0.89 4564493 115.0395 octanal_R1 12.5 454 129.1279 octanal_R2 9.12 454 129.1278 O-feruloylquinate_R1 8.21 369.1178 O-feruloylquinate_R2 8.72 369.1178 penicillamine 1.81 5852 150.0581 phaseic acid 12.87 5281527 281.1383 phlorisovalerophenone 9.89 31246 211.0966 phosphate 0.91 1061 98.9848 PHOSPHO(ENOL)PYRUVIC ACID 0.88 1005 168.9897 PHOSPHOCHOLINE 0.79 1014 184.0735 phytosphingosine 12.95 122121 318.3 PIPECOLATE 1.32 439227 130.0867 piperidine 2.36 8082 86.0972 Proline 0.89 614 116.0712 pseudobaptigenin 8.16 5281805 283.0592 PYRIDOXAL 1.99 1050 168.0658 pyruvate 1.13 107735 89.0241 QUINATE 0.85 6508 193.0694 S-(5'-ADENOSYL)-L-METHIONINE 0.88 34755 399.1441 S-5-methylthiopentylhydroximoyl-L-cysteine 8.13 44237267 267.0848 S-8-methylthiooctylhydroximoyl-L-cysteine 11.93 44237198 309.131 scoparone_R1 9.27 8417 207.0652 scoparone_R2 8.31 8417 207.0654 sinapyl-alcohol 7.28 5280507 211.0963 SN-GLYCEROL 3-PHOSPHATE 0.83 439162 173.0227 succinate 2.41 160419 119.0343 SUCCINATE 2.38 1110 141.0159 SUCROSE 0.93 5988 365.1059 Threonine 0.79 6288 120.0659 TRANS-ACONITATE 3.37 444212 197.0057 TRANS-CINNAMATE 9.88 444539 149.06 Tryptophan 7.73 6305 205.0973 Tryptophan-2,3,3-D3 7.73 208.1161 Tryptophan-2,3,3-D3-NH3 7.73 191.0895 Tryptophan-NH3 7.73 188.0709 Tyrosine 3.56 6057 182.0816 uracil 3.01 1174 113.0352 URACIL 1.51 1174 113.0352 Urate 1.98 1175 169.0359 Uridine 5'-diphosphate 0.9 6031 405.0092 Uridine 5'-monophosphate 1.34 6030 325.0435 UROCANATE 2.13 736715 139.0504 Valine 1.18 6287 118.0868 vanillyl mandelate_R1 7.68 6931438 199.0602 vanillyl mandelate_R2 8.5 6931438 199.0601