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546000 206.9887 1490000 1510000 1780000 1710000 1700000 310000 207.0142 2840000 1380000 302000 187000 115000 120000 211.0820 234000 264000 400000 985000 434000 221000 212.9206 2620000 2990000 3240000 3030000 2970000 3320000 214.0184 135000 137000 151000 143000 137000 147000 215.0075 954000 1930000 1860000 1030000 1040000 1460000 215.9915 800000 594000 530000 465000 609000 219000 216.0307 310000 269000 359000 513000 634000 56400 216.0358 5920000 2910000 1330000 1330000 1270000 1320000 216.9377 464000 566000 852000 932000 945000 853000 216.9437 438000 471000 489000 441000 398000 51800 217.0295 29500000 15000000 5850000 6710000 5590000 6040000 217.0484 69400000 62100000 44300000 57100000 51600000 8690000 218.1032 2100000 2390000 1220000 1290000 1320000 763000 218.9818 107000 110000 143000 194000 199000 110000 219.0127 1420000 956000 35500 22400 38200 93400 219.0449 24700000 20700000 15100000 18800000 17300000 2800000 220.0616 5030000 4080000 1660000 590000 1590000 457000 221.0300 2830000 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208000 41800 264.8922 2320000 2260000 1780000 1580000 1570000 873000 265.0201 550000 488000 349000 405000 261000 12400 265.0202 112000 488000 349000 405000 515000 12400 265.0304 331000 317000 197000 96400 85800 8230 265.1478 8800000 11300000 6550000 6400000 6940000 4790000 266.1513 1160000 1510000 861000 847000 913000 633000 267.1434 406000 520000 313000 316000 313000 215000 267.9627 1270000 1200000 1770000 1790000 2190000 721000 269.1309 1280000 1040000 964000 1020000 1100000 961000 271.0698 695000 653000 498000 449000 474000 192000 272.0642 3040 4870 72000 110000 155000 640000 274.0251 1360000 923000 250000 107000 174000 4800 274.0887 512000 569000 805000 791000 772000 748000 274.9731 670000 732000 405000 436000 425000 516000 275.0218 5280000 3520000 1100000 409000 728000 20700 277.0321 16200000 8950000 3920000 3660000 2530000 1000000 277.0905 613000 365000 63200 30600 48200 44800 279.0485 11100000 10100000 10100000 10400000 7710000 387000 280.0203 1020000 865000 409000 308000 278000 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295.1033 9390 10800 110000 130000 447000 1940000 296.8817 5500000 6120000 7140000 6650000 6170000 7130000 297.1186 11700 5410 11000 18900 37400 1040000 297.1187 127000 48400 25100 11200 20600 1090000 298.1135 8980000 6230000 1740000 1210000 1250000 517000 2-alpha-D-glucosyl-D-glucose [M+Cl]- 27700000 24600000 16900000 18700000 20500000 21000000 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R1 478000 441000 1210000 929000 1470000 64200 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R2 478000 347000 1250000 992000 1580000 64200 2-deoxy-alpha-D-ribose 1-phosphate 1880000 1830000 1890000 1900000 1890000 1900000 2-deoxy-D-galactose (fructose/glucose) 489000 419000 792000 687000 732000 393000 2'-deoxyribose 1760000 1570000 844000 624000 503000 39600 2-hydroxy-3-nitropropionate 3930000 2830000 1760000 1150000 1400000 281000 2-hydroxy-5-methylquinone_R1 367000 453000 352000 215000 157000 111000 2-hydroxy-5-methylquinone_R2 421000 436000 236000 228000 208000 172000 2-isopropylmaleate 353000 348000 332000 152000 145000 17500 2-oxindole-3-acetyl-L-aspartate 919000 388000 150000 98300 129000 85200 2-oxoadipate 452000 316000 271000 222000 262000 174000 2-oxo-indole-3-acetate 25800000 19500000 7220000 5200000 4680000 657000 2-oxopent-4-enoate 10600000 6110000 2840000 2460000 1900000 811000 2-oxopenta-3,4-dienoate 4540000 3420000 666000 330000 364000 1070000 3,5-dihydroxybenzoate 126000 299000 106000 117000 213000 894000 300.0463 149000 118000 50100 40800 48500 15400 300.1300 5750000 7330000 4130000 3170000 2410000 264000 300.9913 737000 728000 806000 657000 495000 5380 302.9962 948000 988000 524000 324000 350000 738000 303.0235 631000 537000 1150000 988000 1200000 256000 304.9869 1090000 700000 542000 149000 249000 34000 307.0804 1140000 956000 606000 422000 436000 402000 307.1401 1040000 854000 710000 532000 684000 518000 309.1706 359000 441000 406000 339000 318000 331000 309.1707 446000 454000 490000 435000 443000 427000 309.1740 2300000 1930000 1770000 1730000 1810000 1070000 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70500 24900 82600 10500 415.1602 319000 186000 109000 71300 88300 1640000 415.2082 48000 58000 198000 507000 581000 576000 417.1247 698000 678000 745000 849000 1130000 1070000 418.0982 6560000 5230000 1560000 607000 167000 12600 419.1016 1160000 911000 260000 115000 36800 \N 421.0061 366000 574000 109000 119000 123000 17200 425.1059 1390000 1110000 333000 422000 299000 25400 431.1041 3360000 5220000 8050000 8570000 9590000 4050000 431.1401 467000 313000 432000 423000 657000 493000 432.1077 807000 909000 1110000 1290000 1420000 654000 433.2364 1760000 1470000 589000 1130000 1910000 514000 436.2243 19900 3660 23800 300000 965000 5550000 437.2266 3950 \N 4450 72300 261000 1440000 439.0741 1330000 1270000 338000 287000 198000 386000 439.0866 21400000 22100000 16700000 14500000 14900000 3090000 440.0807 2610000 2190000 752000 280000 99700 3760 441.0845 478000 408000 138000 55700 12500 \N 441.0911 808000 766000 634000 621000 511000 123000 447.1361 11700000 5970000 2600000 2050000 4510000 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505.3015 10600 7330 18500 115000 563000 280000 507.2730 2120000 1690000 1170000 2400000 2590000 913000 508.2766 533000 487000 343000 622000 651000 235000 514.1561 27400000 20200000 12500000 7810000 9350000 491000 515.1585 6600000 4840000 3020000 1880000 2220000 126000 516.1608 1420000 1050000 631000 398000 496000 24600 516.1609 1460000 1070000 139000 398000 496000 24600 516.2049 631000 394000 364000 400000 407000 23400 517.1407 1750000 1440000 1350000 963000 890000 32700 519.1554 1410000 1690000 3380000 4800000 6700000 888000 519.1574 761000 1200000 2270000 2650000 3830000 360000 520.1599 284000 373000 730000 1060000 1310000 213000 520.1602 179000 269000 468000 561000 821000 81400 520.2671 218000 203000 303000 778000 729000 267000 523.0896 114000 121000 315000 320000 370000 524000 529.3015 82800 52900 94000 510000 465000 110000 533.0933 40400 15300 42200 23400 176000 1750000 533.1719 10200000 6330000 2920000 1860000 1500000 366000 533.1820 248000 233000 403000 445000 474000 495000 534.0971 14700 5230 14000 5480 66900 500000 534.1387 240000 208000 440000 48400 144000 39800 534.1388 946000 748000 462000 346000 325000 39800 534.1762 2240000 1430000 685000 450000 446000 119000 536.1112 1230000 809000 531000 214000 349000 18800 539.1675 710000 906000 1430000 1200000 2210000 463000 540.1694 210000 273000 417000 386000 647000 151000 540.3298 5240000 6280000 9410000 9110000 9890000 3410000 541.3349 1410000 1660000 2590000 2470000 2650000 924000 542.3368 310000 363000 490000 501000 526000 198000 544.1656 21000000 15600000 9490000 6340000 5980000 250000 544.1657 7160000 5770000 1720000 804000 612000 152000 545.1692 5640000 4240000 2500000 1680000 1580000 70000 545.1693 1890000 1500000 532000 212000 161000 42300 549.1661 1140000 862000 770000 622000 1560000 33000000 550.2176 \N \N \N \N \N 568000 551.1030 41700 18400 34700 19300 183000 1650000 551.1813 2150000 1390000 1560000 1010000 1160000 1390000 551.1828 15900 15500 54500 113000 123000 137000 557.1405 724000 576000 205000 85300 352000 54900 561.3267 681000 706000 573000 1280000 1410000 357000 562.3151 421000 484000 549000 514000 664000 1060000 564.3313 11600000 12400000 10700000 10600000 12700000 10000000 565.3341 3590000 3890000 3300000 3350000 3900000 3010000 566.3362 725000 765000 670000 635000 757000 613000 566.3459 620000 574000 647000 889000 1100000 372000 595.2883 3110000 2890000 1490000 1900000 3420000 1170000 596.2918 958000 857000 453000 561000 1010000 338000 5-amino-6-(5-phospho-D-ribosylamino)uracil 85000 44000 107000 54800 164000 513000 5-hydroxytryptophol glucuronide_R1 209000 185000 205000 127000 612000 92100 5-hydroxytryptophol glucuronide_R2 914000 531000 205000 134000 583000 92100 5-methylthiopentanaldoxime 4170000 4660000 5460000 3650000 3780000 80200 5-OXO-L-PROLINE 1830000 1620000 2200000 2410000 2130000 284000 609.1890 1640000 1730000 1340000 1600000 2080000 2010000 610.1919 429000 389000 440000 431000 523000 449000 617.1533 14400 12000 12800 10600 27900 990000 619.0373 917000 594000 22700 3560 \N 66900 619.0925 91200 42800 131000 78500 619000 3780000 620.0977 26600 13500 46600 26000 214000 1230000 621.4360 63200 344000 105000 462000 675000 64600 624.1371 2380000 2160000 2740000 1300000 1120000 126000 624.6367 1350000 991000 1270000 686000 513000 40400 637.1035 53100 31100 94200 52800 414000 2470000 637.1831 262000 152000 72700 48500 117000 539000 638.1073 20200 14800 30600 21200 132000 748000 641.0763 30500 16700 59700 41600 303000 1340000 659.0866 22400 14500 35900 19400 176000 911000 664.1590 584000 615000 239000 280000 325000 12800 664.1596 251000 615000 239000 280000 325000 12800 665.1450 4690000 5240000 1550000 1040000 1900000 60600 666.1479 1190000 1330000 402000 274000 473000 24400 676.3042 294000 319000 442000 475000 486000 194000 681.4212 1160000 637000 591000 404000 452000 233000 682.4260 481000 262000 242000 175000 186000 105000 683.2255 25900000 24600000 27800000 26800000 29600000 20500000 684.2272 6910000 6490000 6970000 6770000 7440000 5560000 685.2286 1860000 1930000 2040000 2120000 2220000 1400000 699.3820 101000 77600 206000 644000 334000 76800 699.3821 101000 77600 206000 234000 334000 76800 6-diazo-5-oxonorleucine 343000 342000 347000 321000 341000 335000 6-gingerol_R1 3590000 3880000 3940000 3360000 3490000 3370000 6-gingerol_R2 11000000 9820000 7630000 8160000 8630000 7220000 6-PHOSPHOGLUCONIC ACID 5310000 3730000 359000 409000 215000 12800 714.1688 1420000 1190000 897000 573000 378000 \N 719.1926 123000 87300 99300 47700 166000 93400 721.3650 258000 191000 193000 496000 469000 195000 723.3814 734000 672000 1790000 5390000 4940000 1230000 724.3835 296000 243000 686000 2050000 1900000 455000 725.3874 81700 74500 192000 526000 498000 138000 725.3969 60900 39300 79600 294000 236000 24100 738.2072 6150000 5600000 173000 42200 18000 3400 738.5066 600000 37800 8950000 2840000 664000 7130000 758.5414 10200 89500 18300 489000 806000 17700 758.5420 15100 327000 32200 1030000 1290000 27300 759.1849 6420000 6010000 362000 89400 31100 10900 759.5465 9460 158000 15600 498000 633000 12100 759.5466 6400 42500 4160 226000 372000 8260 760.1879 2230000 2200000 129000 34800 15500 3270 761.1928 654000 643000 45300 13100 \N \N 786.5744 39300 5400 1860000 283000 30100 1220000 787.5753 21500 2450 847000 137000 16300 560000 795.1922 1560000 1600000 1780000 970000 749000 31900 7-hydroxy-2-oxindole-3-acetate glucoside 77100000 71200000 15900000 7280000 4800000 2530000 7-methylthioheptyldesulfoglucosinolate 219000 347000 788000 838000 889000 327000 7-methylxanthine 40300000 31100000 27600000 24800000 22000000 6200000 823.5583 2940000 2490 485000 \N 5920000 \N 824.5623 1490000 \N 262000 2370 3010000 2930 825.5632 428000 2330 77200 3270 853000 4410 831.5051 52000 343000 166000 950000 980000 105000 832.5076 28800 172000 90900 490000 503000 56300 839.2291 698000 753000 739000 575000 630000 167000 841.5159 26000 171000 31000 708000 596000 18800 857.5202 129000 419000 156000 1390000 1540000 103000 858.5216 70900 223000 85300 726000 792000 56800 861.2446 485000 144000 532000 469000 551000 162000 9,10-epoxy-12-cis-octadecenoate_R1 863000 922000 833000 837000 895000 867000 9,10-epoxy-12-cis-octadecenoate_R2 157000 129000 94500 135000 420000 797000 90.0272_R1 790000 454000 246000 250000 214000 68600 90.0272_R2 118000 120000 84900 91300 105000 42400 959.5969 24600 \N 569000 168000 15000 443000 961.6069 3340000 \N 140000 38300 266000 1370000 962.6112 1890000 \N 41400 12000 157000 778000 963.6202 611000 \N 171000 2590 75800 254000 983.5953 34100 1150000 241000 2980000 2350000 198000 984.5982 22500 667000 138000 1650000 1350000 119000 985.6101 447000 \N 3310000 1470000 55200 3710000 986.6160 259000 \N 1950000 866000 36000 2090000 987.6172 101000 \N 652000 306000 23700 722000 987.6197 591000 9280 66300 17300 52600 255000 acetoacetate 11600000 6690000 3030000 2410000 1990000 692000 acetylmaltose_R1 1670000 1310000 1330000 1000000 1260000 164000 acetylmaltose_R2 1410000 1210000 1240000 868000 1140000 51300 Adenine 282000 328000 1660000 3370000 1740000 918000 adenosine 3',5'-bisphosphate 2380000 1880000 1480000 925000 719000 81900 ADENOSINE 5'-MONOPHOSPHATE 7250000 6020000 2990000 2220000 3470000 391000 adenylo-succinate 781000 516000 174000 120000 322000 8160 adipate 2430000 1150000 359000 312000 320000 180000 ALLANTOIN 417000 185000 140000 280000 426000 3930000 allicin 2270000 1400000 537000 568000 729000 333000 ALPHA-AMINOADIPATE 123000 156000 829000 1190000 1620000 52100 ALPHA-KETOGLUTARIC ACID 1210000 671000 206000 146000 145000 194000 Arginine 1180000 1500000 2290000 1930000 1890000 285000 Aspartic acid 216000000 148000000 175000000 166000000 180000000 25700000 benzyladenine 2700000 2610000 2670000 2710000 2790000 2690000 benzylglucosinolate 568000 697000 641000 594000 534000 559000 BETA-ALANINE 2020000 1550000 1410000 1340000 1460000 160000 CITRATE 168000000 130000000 24200000 11300000 10900000 40400000 cycloheptadienyl 596000 411000 165000 138000 256000 47100 CYTIDINE 5'-DIPHOSPHATE 483000 418000 433000 201000 152000 9240 D-(-)-3-PHOSPHOGLYCERIC ACID_R1 17000000 9590000 8230000 6100000 4760000 905000 D-(-)-3-PHOSPHOGLYCERIC ACID_R2 17300000 9880000 8810000 6200000 5010000 115000 D-(-)-ARABINOSE 3800000 2350000 2030000 1680000 1780000 2030000 D-(+)-RAFFINOSE 293000 207000 129000 182000 272000 2420000 D-galacto-hexodialdose 687000 445000 432000 209000 333000 340000 D-glucurono-6,3-lactone 33000000 24300000 25000000 17300000 15800000 323000 D-GLUCURONOLACTONE 2910000 1590000 1050000 1480000 2120000 2090000 dihydroconiferyl alcohol glucoside 494000 473000 385000 337000 315000 152000 dihydroconiferyl aldehyde 1040000 1050000 1030000 1020000 1000000 892000 DIMBOA-beta-D-glucoside_R1 925000 940000 306000 415000 117000 74200 DIMBOA-beta-D-glucoside_R2 5420000 4290000 1360000 497000 296000 32700 diphosphate 771000 836000 1120000 1270000 1220000 432000 diphyllin 8380000 6960000 4860000 5430000 5480000 5810000 DL-3-aminobutyrate 4240000 3140000 2320000 1630000 1840000 151000 D-RIBOSE 5-PHOSPHATE 2240000 1580000 1030000 799000 912000 117000 D-SACCHARIC ACID 1830000 725000 1030000 1380000 1850000 1960000 D-SORBITOL 108000000 126000000 98300000 96500000 76400000 6100000 D-xylonolactone 251000 154000 152000 111000 171000 150000 ethylnitronate 566000 503000 298000 252000 327000 47800 Fructose 1,6-bisphosphate 589000 465000 313000 184000 193000 72700 GDP-beta-L-fucose 951000 774000 656000 436000 392000 7630 GLUCONIC ACID 39900000 23000000 17800000 18800000 18900000 9400000 Glucose 6-phosphate/Fructose 6-phosphate 20700000 14200000 10200000 8040000 7390000 859000 Glucose/Fructose [M+Cl]- 91800000 45900000 18400000 19900000 17000000 18900000 Glutamine 76800000 89500000 87600000 67800000 62500000 1410000 glutarate 4920000 3220000 1520000 1270000 1030000 390000 glutarate semialdehyde 355000 249000 219000 152000 122000 33000 GLUTATHIONE 11100000 9360000 5700000 4010000 4060000 3850000 Glyceraldehyde 24900000 13700000 7370000 6060000 5260000 2110000 GLYCERALDEHYDE 3910000 3370000 2240000 2620000 2850000 1060000 GLYCERATE 2300000 1320000 475000 420000 724000 913000 GLYCEROL 2-PHOSPHATE 4660000 3460000 2150000 1920000 1860000 371000 glycerophosphoglycerol 2910000 2260000 2700000 1760000 3240000 2020000 GLYCOLATE 531000 568000 514000 618000 615000 448000 GMP 678000 515000 259000 188000 329000 39100 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R1 1310000 974000 566000 359000 364000 14500 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R2 458000 339000 103000 59600 40700 5230 gossypol-6,6'-dimethyl ether 468000 477000 506000 490000 637000 744000 GUANINE 33200 34600 216000 716000 342000 95900 Guanosine 1940000 1810000 849000 908000 687000 110000 Histidine 7580000 7390000 7060000 6220000 7890000 1930000 homogentisate 13300 12100 10600 9670 36900 278000 HOMOVANILLATE 309000 160000 223000 164000 133000 77700 indole-3-acetyl-L-aspartate 919000 446000 187000 939000 467000 79100 indole-3-carbinol 639000 458000 163000 125000 103000 21100 Inosine 1950000 1580000 1380000 1500000 1760000 1760000 inosine 102000 30300 188000 20600 212000 11200 ISOCITRIC ACID 21300000 7540000 4150000 2230000 978000 3100000 L-2-aminoadipate 720000 642000 591000 453000 608000 553000 L-ASPARAGINE 10300000 16800000 14500000 8620000 10000000 11200000 linoleate 168000 205000 902000 2750000 4000000 3470000 L-METHIONINE 694000 552000 629000 725000 925000 50800 L-SERINE 12500000 9620000 7180000 6970000 9050000 803000 L-threonate 33800000 17800000 7050000 5440000 6190000 503000 MALEIC ACID 5020000 3220000 1770000 1720000 2210000 716000 METHYL BETA-D-GALACTOSIDE 297000 316000 429000 442000 538000 1200000 MEVALOLACTONE 280000 319000 334000 207000 242000 14200 mugineate 1330000 1170000 1450000 1760000 2480000 2360000 MYO-INOSITOL 150000000 91600000 43300000 38400000 29700000 13200000 N-METHYL-D-ASPARTIC ACID 512000000 429000000 294000000 238000000 219000000 18800000 O-feruloylquinate_R1 4930000 1050000 281000 139000 138000 31700 O-feruloylquinate_R2 741000 149000 24400 18100 28700 11800 oxalosuccinate 533000 421000 207000 143000 145000 206000 penicillin N 1770000 2310000 1810000 1470000 1110000 125000 phenoxy radical VIII 20400 32400 425000 696000 894000 3780000 phlorisovalerophenone 92700 113000 28900 17200 12800 2920 phosphate_R1 12000000 12400000 12200000 11900000 12900000 6590000 phosphate_R2 3310000 3880000 12100000 11800000 13800000 6760000 phthalate 255000 338000 201000 193000 195000 197000 pimelate 297000 301000 197000 157000 172000 105000 pyrimidin-2-one-ribonucleoside 859000 619000 159000 252000 131000 92700 QUINATE 5830000 3630000 1720000 1150000 1110000 432000 rishitin 4440000 4350000 4230000 4460000 4450000 4280000 scopolin 507000 130000 7160 2550 3280 13900 SHIKIMATE 231000 132000 115000 106000 118000 41300 sinapaldehyde glucoside 6650000 6350000 8770000 5850000 7030000 1500000 suberate 1320000 1080000 699000 728000 730000 541000 SUCCINATE 90600000 82300000 68000000 55100000 41400000 2800000 SUCROSE 79400000 76200000 83200000 79300000 89800000 66900000 Threonine 19100000 19000000 10700000 8300000 7680000 1380000 TRIBOA 903000 888000 938000 928000 911000 855000 triketide pyrone 553000 522000 532000 513000 514000 486000 Tyrosine 679000 462000 302000 253000 250000 95000 UDP 4020000 3480000 2510000 1320000 869000 43900 UDP-alpha-D-galactose 2660000 2400000 2550000 1390000 1050000 177000 UMP 13600000 12900000 4190000 2700000 4850000 276000 Urate 408000 379000 1290000 2140000 638000 37200 URIDINE 931000 667000 297000 267000 360000 65700 XANTHINE 283000 159000 377000 347000 111000 49000 XYLITOL 648000 485000 446000 401000 421000 326000 metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum alpha-ketol 13.17 311.2226 alpha-methyl-tyrosine 13.4 194.0818 (9R,10S)-dihydroxystearate 12.89 25201835 315.2541 (R)-MALATE 1.01 92824 133.0142 1,3-dioctanoylglycerol_R1 10.64 150911 329.233 1,3-dioctanoylglycerol_R2 11.18 150911 329.233 1,3-dioctanoylglycerol_R3 11.78 150911 329.2329 102.0271 0.81 102.0271 107.0349 0.78 107.0349 108.9018 0.77 108.9018 110.8987 0.76 110.8987 110.9850_R1 0.79 110.985 110.9850_R2 0.87 110.985 114.0207 0.78 114.0207 116.0068 2.17 116.0068 118.0225 2.39 118.0225 118.9307 0.75 118.9307 119.0233 2.4 119.0233 119.0542 0.79 119.0542 120.9277 0.75 120.9277 128.9596 0.73 128.9596 129.9628 0.73 129.9628 130.0451 16.52 130.0451 130.9576 0.73 130.9576 132.0672 0.82 132.0672 132.9462 0.77 132.9462 132.9737 1.01 132.9737 133.0335 0.78 133.0335 133.1734 1.05 133.1734 134.0176 1.01 134.0176 134.0343 0.78 134.0343 136.0207 1.04 136.0207 136.0332 0.84 136.0332 137.0356 3.05 137.0356 143.0349_R1 0.81 143.0349 143.0349_R2 6.85 143.0349 144.0328 0.88 144.0328 144.0358 0.85 144.0358 147.0492 0.81 147.0492 148.0514 17 148.0514 15-hydroxysolavetivone 14.33 25200393 233.1544 161.0062 1.03 161.0062 161.082 6.69 161.082 162.0473 0.81 162.0473 162.0848 6.7 162.0848 166.0438 0.82 166.0438 166.975 0.84 166.975 168.025 1.93 168.025 170.9019 0.77 170.9019 172.8991 0.76 172.8991 172.9486 0.71 172.9486 175.0611 7.54 175.0611 175.0974 7.89 175.0974 176.0279 1.26 176.0279 176.0645 7.56 176.0645 179.0382 3.53 179.0382 180.0593 0.82 180.0593 180.931 0.74 180.931 182.0749 0.79 182.0749 182.9281 0.74 182.9281 183.0758 0.79 183.0758 184.0613 7.22 184.0613 185.9889 0.79 185.9889 186.0519 0.8 186.0519 186.9647 0.77 186.9647 187.0356 1.22 187.0356 187.0975 9.33 187.0975 187.9964 0.75 187.9964 191.0539 8.55 191.0539 192.0231 2.02 192.0231 193.0236 2.01 193.0236 194.9464 0.78 194.9464 195.0329 0.93 195.0329 195.0852 13.4 195.0852 196.0541 0.79 196.0541 197.0663 0.81 197.0663 199.0431 9.02 199.0431 1-O-vanilloyl-beta-D-glucose_R1 7.18 329.0872 1-O-vanilloyl-beta-D-glucose_R2 7.53 329.0871 2,4',5,7-tetrahydroxyisoflavanone_R1 9.98 443902 287.0558 2,4',5,7-tetrahydroxyisoflavanone_R2 10.59 443902 287.0558 2,5,7-trihydroxy-4'-methoxyisoflavanone 11.34 25203448 301.0718 2,5-DIHYDROXYBENZOATE 7.58 3469 153.0191 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R1 7.57 315.072 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R2 7.11 315.0719 204.9785 0.76 204.9785 205.9624 0.77 205.9624 206.9887 2.42 206.9887 207.0142 0.89 207.0142 211.082 0.79 211.082 212.9206 0.72 212.9206 214.0184 11.29 214.0184 215.0075 0.75 215.0075 215.9915 0.77 215.9915 216.0307 1.5 216.0307 216.0358 0.8 216.0358 216.9377 0.71 216.9377 216.9437 2.39 216.9437 217.0295 0.8 217.0295 217.0484 0.79 217.0484 218.1032 6.74 218.1032 218.9818 1.31 218.9818 219.0127 1.92 219.0127 219.0449 0.79 219.0449 220.0616 8.95 220.0616 221.03 0.86 221.03 221.0644 8.95 221.0644 222.1579 14.09 222.1579 222.9831 1.29 222.9831 223.0455 0.82 223.0455 223.0645 5.34 223.0645 224.9203 0.77 224.9203 224.9519 2.4 224.9519 225.0614 0.8 225.0614 226.0647 0.8 226.0647 227.0772 0.79 227.0772 228.0638 0.79 228.0638 228.0639 0.81 228.0639 228.0802 0.79 228.0802 228.996 2.39 228.996 229.009 13.68 229.009 230.9858 10.23 230.9858 232.9022 0.77 232.9022 234.9836 2.01 234.9836 236.0231 0.9 236.0231 236.9778 2.39 236.9778 237.0617 0.81 237.0617 237.0761 8.58 237.0761 238.0802 8.75 238.0802 239.129 12.72 239.129 241.0928 0.78 241.0928 242.1759 10.69 242.1759 244.9376 0.69 244.9376 244.9909 1.18 244.9909 248.0536 3.54 248.0536 250.1445 15.35 250.1445 252.9683 1.11 252.9683 253.0564 0.79 253.0564 253.0714 8.34 253.0714 257.0277 2.4 257.0277 258.0309 2.43 258.0309 260.0257 0.79 260.0257 260.0258 0.83 260.0258 261.0258 0.79 261.0258 264.8922 0.74 264.8922 265.0201 1.29 265.0201 265.0202 1.19 265.0202 265.0304 7.52 265.0304 265.1478 12.8 265.1478 266.1513 12.8 266.1513 267.1434 12.8 267.1434 267.9627 0.77 267.9627 269.1309 12.87 269.1309 271.0698 7.73 271.0698 272.0642 11.24 272.0642 274.0251 1.04 274.0251 274.0887 7.72 274.0887 274.9731 2.13 274.9731 275.0218 0.97 275.0218 277.0321 0.8 277.0321 277.0905 6.18 277.0905 279.0485 0.79 279.0485 280.0203 8.55 280.0203 280.2358 16.41 280.2358 280.9079 0.72 280.9079 280.9828 10.98 280.9828 280.9884 2.04 280.9884 280.9939 0.78 280.9939 286.1136 0.77 286.1136 286.8529 0.74 286.8529 288.9412 14.6 288.9412 289.017 1.14 289.017 289.0672 3 289.0672 290.0204 1.14 290.0204 290.9442 1.99 290.9442 293.1241 7.61 293.1241 293.1789 13.9 293.1789 294.1786 12.87 294.1786 294.1787 12.21 294.1787 294.1824 13.9 294.1824 294.9737 2.36 294.9737 294.982 10.23 294.982 295.1033 6.36 295.1033 296.8817 0.72 296.8817 297.1186 1.31 297.1186 297.1187 3.6 297.1187 298.1135 0.81 298.1135 2-alpha-D-glucosyl-D-glucose [M+Cl]- 0.89 377.0856 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R1 0.8 2 276.9886 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R2 0.83 2 276.9885 2-deoxy-alpha-D-ribose 1-phosphate 11.29 213.015 2-deoxy-D-galactose (fructose/glucose) 0.97 163.0609 2'-deoxyribose 1.59 2 133.0506 2-hydroxy-3-nitropropionate 1.01 78448633 135.0183 2-hydroxy-5-methylquinone_R1 8.03 69212 137.0243 2-hydroxy-5-methylquinone_R2 10.09 69212 137.0243 2-isopropylmaleate 8.08 5280533 157.0503 2-oxindole-3-acetyl-L-aspartate 7.94 23 305.0777 2-oxoadipate 1.85 2 159.0298 2-oxo-indole-3-acetate 8.55 23 190.0509 2-oxopent-4-enoate 0.81 9543147 113.0243 2-oxopenta-3,4-dienoate 2.03 25203760 111.0085 3,5-dihydroxybenzoate 9.04 54706645 153.0191 300.0463 6.36 300.0463 300.13 0.79 300.13 300.9913 2.39 300.9913 302.9962 2.01 302.9962 303.0235 0.77 303.0235 304.9869 1.07 304.9869 307.0804 1.69 307.0804 307.1401 8.29 307.1401 309.1706 12.61 309.1706 309.1707 12.28 309.1707 309.174 13.23 309.174 311.168 13.55 311.168 311.2018 14.96 311.2018 312.0943 5.92 312.0943 313.0938 7.28 313.0938 314.0962 7.24 314.0962 315.0805 0.82 315.0805 316.0415 3.55 316.0415 316.0548 0.78 316.0548 323.1344_R1 7.17 323.1344 323.1344_R2 7.59 323.1344 324.0316 1.34 324.0316 324.1381 7.17 324.1381 324.2172 10.94 324.2172 325.1393 7.2 325.1393 325.1395 7.23 325.1395 325.1838 14.13 325.1838 330.8793 0.77 330.8793 331.0279 1.19 331.0279 331.0281 2.35 331.0281 337.1498 7.71 337.1498 337.2057 14.3 337.2057 339.1991 14.33 339.1991 341.0904 6.22 341.0904 342.0866 7.43 342.0866 343.1758 9.6 343.1758 344.1789 9.6 344.1789 344.9783 10.98 344.9783 345.153 6.69 345.153 347.0232 1.16 347.0232 347.059 1.8 347.059 348.853 0.74 348.853 350.0715 6.37 350.0715 351.1291 8.2 351.1291 351.1292 7.89 351.1292 353.2002 13.38 353.2002 356.0998 8.21 356.0998 357.1033 0.84 357.1033 359.0976_R1 7.24 359.0976 359.0976_R2 7.67 359.0976 359.1166 0.84 359.1166 360.1016_R1 7.24 360.1016 360.1016_R2 7.67 360.1016 361.1049 7.23 361.1049 361.1126 7.77 361.1126 368.1043 7.99 368.1043 369.1014 7.59 369.1014 370.1033 7.59 370.1033 372.086 7.8 372.086 373.0958 8.31 373.0958 373.1869 9.21 373.1869 377.108 6.89 377.108 378.0894 0.89 378.0894 380.0862 0.89 380.0862 380.8432 0.72 380.8432 381.0795 7.24 381.0795 381.2312 14.44 381.2312 382.1135_R1 7.85 382.1135 382.1135_R2 8.21 382.1135 382.1136 8.48 382.1136 383.0612 8.51 383.0612 385.1137 8.28 385.1137 385.1138 8.71 385.1138 386.1174 8.28 386.1174 386.1175 8.71 386.1175 387.1142 0.87 387.1142 388.1168 0.87 388.1168 389.1193 0.87 389.1193 389.1815 9.6 389.1815 390.1224 0.88 390.1224 390.1847 9.6 390.1847 391.0196 2.39 391.0196 394.9545 0.78 394.9545 397.1138 8.18 397.1138 397.114 8.56 397.114 397.2267 13.47 397.2267 3-carboxy-4-methoxy-N-methyl-2-pyridone 6.42 342 182.0459 3-hydroxy-2-oxo-indole-3-acetate 8.02 25202316 206.0457 3-hydroxypropionaldehyde 2.39 75049 73.0288 3-methylthiopropyl-glucosinolate 2.02 3 406.0321 4-(beta-D-glucosyloxy)benzoate_R1 6.66 299.0767 4-(beta-D-glucosyloxy)benzoate_R2 7.28 299.077 4-(beta-D-glucosyloxy)benzoate_R3 7.63 299.0768 404.0743 7.58 404.0743 404.1041 0.88 404.1041 405.0276 2.01 405.0276 407.0411 12.45 407.0411 409.0365 13.88 409.0365 409.1761 10.01 409.1761 410.0389 13.88 410.0389 411.112 1.35 411.112 411.1636 9.6 411.1636 412.166 9.6 412.166 414.1032 7.57 414.1032 415.1082 7.54 415.1082 415.1602 8.14 415.1602 415.2082 16.42 415.2082 417.1247 0.87 417.1247 418.0982 8.29 418.0982 419.1016 8.3 419.1016 421.0061 0.92 421.0061 425.1059 14.32 425.1059 431.1041 0.86 431.1041 431.1401 1.23 431.1401 432.1077 0.86 432.1077 433.2364 13.69 433.2364 436.2243 8.93 436.2243 437.2266 8.93 437.2266 439.0741 1.1 439.0741 439.0866 0.89 439.0866 440.0807 8.33 440.0807 441.0845 8.29 441.0845 441.0911 0.88 441.0911 447.1361 0.87 447.1361 447.252 14.77 447.252 448.1391 0.87 448.1391 448.1447 6.92 448.1447 452.2783 13.57 452.2783 453.2813 13.57 453.2813 456.2595 10.28 456.2595 457.0504 1.25 457.0504 457.264 10.28 457.264 461.0472 0.91 461.0472 466.0755 7.58 466.0755 466.8028 0.72 466.8028 475.1671 1.57 475.1671 476.1335 1.01 476.1335 476.2788 13.16 476.2788 477.2813 13.16 477.2813 479.0316 1.29 479.0316 482.0921 7.58 482.0921 482.2298 8.92 482.2298 483.2734 13.61 483.2734 484.2752 13.61 484.2752 489.1033 8.29 489.1033 491.1607 0.88 491.1607 498.057 7.58 498.057 499.0601 7.58 499.0601 4-amino-2-methyl-5-phosphomethylpyrimidine 0.8 25244846 218.0328 4-hydroxybenzaldehyde 8.66 4 121.0295 4-hydroxyphenylpyruvate 8.44 979 179.0348 4-methylthiobutanaldoxime 0.78 3 132.0486 4-methylumbelliferyl glucoside 7.93 2733779 337.0926 4-nitrophenyl phosphate 0.78 378 218.9941 4-prenylphlorisovalerophenone_R1 13.65 25200610 277.1437 4-prenylphlorisovalerophenone_R2 13.03 25200610 277.1438 502.1781 0.88 502.1781 503.1774 8.46 503.1774 503.1805 0.88 503.1805 504.1267 8.15 504.1267 504.2125 8.93 504.2125 505.3015 14.18 505.3015 507.273 13.09 507.273 508.2766 13.09 508.2766 514.1561 8.15 514.1561 515.1585 8.15 515.1585 516.1608 8.15 516.1608 516.1609 8.08 516.1609 516.2049 0.86 516.2049 517.1407 1.08 517.1407 519.1554 0.88 519.1554 519.1574 1.41 519.1574 520.1599 0.88 520.1599 520.1602 1.41 520.1602 520.2671 12.77 520.2671 523.0896 1.16 523.0896 529.3015 13.66 529.3015 533.0933 8.3 533.0933 533.1719 0.87 533.1719 533.182 16.39 533.182 534.0971 8.31 534.0971 534.1387 8.01 534.1387 534.1388 7.87 534.1388 534.1762 0.87 534.1762 536.1112 6.63 536.1112 539.1675 10.41 539.1675 540.1694 10.41 540.1694 540.3298 13.85 540.3298 541.3349 13.85 541.3349 542.3368 13.85 542.3368 544.1656 7.86 544.1656 544.1657 8.14 544.1657 545.1692 7.86 545.1692 545.1693 8.1 545.1693 549.1661 0.88 549.1661 550.2176 8.92 550.2176 551.103 8.32 551.103 551.1813 0.87 551.1813 551.1828 16.41 551.1828 557.1405 8.93 557.1405 561.3267 13.7 561.3267 562.3151 12.85 562.3151 564.3313 13.35 564.3313 565.3341 13.35 565.3341 566.3362 13.35 566.3362 566.3459 14.05 566.3459 595.2883 12.45 595.2883 596.2918 12.45 596.2918 5-amino-6-(5-phospho-D-ribosylamino)uracil 8.39 25245199 353.0513 5-hydroxytryptophol glucuronide_R1 7.9 352.1032 5-hydroxytryptophol glucuronide_R2 8.02 352.1032 5-methylthiopentanaldoxime 0.79 25010757 146.0649 5-OXO-L-PROLINE 1.9 7405 128.0354 609.189 0.87 609.189 610.1919 0.87 610.1919 617.1533 1.18 617.1533 619.0373 2.01 619.0373 619.0925 8.6 619.0925 620.0977 8.59 620.0977 621.436 16.62 621.436 624.1371 0.87 624.1371 624.6367 0.87 624.6367 637.1035 8.59 637.1035 637.1831 1.09 637.1831 638.1073 8.59 638.1073 641.0763 8.6 641.0763 659.0866 8.59 659.0866 664.159 0.88 664.159 664.1596 0.92 664.1596 665.145 0.9 665.145 666.1479 0.9 666.1479 676.3042 13.85 676.3042 681.4212 11.84 681.4212 682.426 11.84 682.426 683.2255 0.87 683.2255 684.2272 0.87 684.2272 685.2286 0.87 685.2286 699.382 13.41 699.382 699.3821 13.38 699.3821 6-diazo-5-oxonorleucine 8.87 25246179 171.0661 6-gingerol_R1 12.21 442793 293.1753 6-gingerol_R2 12.87 442793 293.1753 6-PHOSPHOGLUCONIC ACID 0.9 91493 275.0193 714.1688 0.88 714.1688 719.1926 8.53 719.1926 721.365 12.45 721.365 723.3814 12.88 723.3814 724.3835 12.88 724.3835 725.3874 12.91 725.3874 725.3969 13.48 725.3969 738.2072 7.59 738.2072 738.5066 16.87 738.5066 758.5414 16.48 758.5414 758.542 15.92 758.542 759.1849 7.59 759.1849 759.5465 15.88 759.5465 759.5466 16.49 759.5466 760.1879 7.59 760.1879 761.1928 7.59 761.1928 786.5744 16.61 786.5744 787.5753 16.54 787.5753 795.1922 0.87 795.1922 7-hydroxy-2-oxindole-3-acetate glucoside 7.59 723 368.0983 7-methylthioheptyldesulfoglucosinolate 0.88 90657713 382.1347 7-methylxanthine 0.82 7 165.0403 823.5583 15.98 823.5583 824.5623 15.94 824.5623 825.5632 16.08 825.5632 831.5051 16.25 831.5051 832.5076 16.27 832.5076 839.2291 1.03 839.2291 841.5159 15.86 841.5159 857.5202 15.87 857.5202 858.5216 15.88 858.5216 861.2446 11.78 861.2446 9,10-epoxy-12-cis-octadecenoate_R1 14.73 86583477 295.2271 9,10-epoxy-12-cis-octadecenoate_R2 13.71 86583477 295.2272 90.0272_R1 0.81 90.0272 90.0272_R2 1.3 90.0272 959.5969 15.14 959.5969 961.6069 15.32 961.6069 962.6112 15.33 962.6112 963.6202 15.26 963.6202 983.5953 16.07 983.5953 984.5982 16.02 984.5982 985.6101 14.49 985.6101 986.616 14.49 986.616 987.6172 14.47 987.6172 987.6197 15.64 987.6197 acetoacetate 0.81 3 101.024 acetylmaltose_R1 7.85 439660 383.1179 acetylmaltose_R2 8.17 439660 383.118 Adenine 1.62 190 134.0471 adenosine 3',5'-bisphosphate 1.22 35 426.0218 ADENOSINE 5'-MONOPHOSPHATE 1.8 6083 346.0549 adenylo-succinate 6.58 46878398 462.0663 adipate 7.17 200164 145.0505 ALLANTOIN 0.85 204 157.0367 allicin 2.16 65036 161.0089 ALPHA-AMINOADIPATE 0.87 92136 160.0615 ALPHA-KETOGLUTARIC ACID 1.37 51 145.014 Arginine 0.76 6322 173.1043 Aspartic acid 0.78 5960 132.0303 benzyladenine 13.28 62389 224.0926 benzylglucosinolate 12.45 21600402 408.0421 BETA-ALANINE 0.78 239 88.0399 CITRATE 2.02 311 191.0195 cycloheptadienyl 9.28 44123451 223.0611 CYTIDINE 5'-DIPHOSPHATE 0.87 6132 402.0097 D-(-)-3-PHOSPHOGLYCERIC ACID_R1 0.79 724 184.9855 D-(-)-3-PHOSPHOGLYCERIC ACID_R2 0.81 724 184.9855 D-(-)-ARABINOSE 0.9 66308 149.0452 D-(+)-RAFFINOSE 0.88 439242 503.1617 D-galacto-hexodialdose 1.85 439962 177.0402 D-glucurono-6,3-lactone 1.3 92283 175.0244 D-GLUCURONOLACTONE 0.8 92283 193.0352 dihydroconiferyl alcohol glucoside 9.12 14427336 343.1396 dihydroconiferyl aldehyde 11.23 529899 179.0712 DIMBOA-beta-D-glucoside_R1 7.57 372.0923 DIMBOA-beta-D-glucoside_R2 8.32 372.0927 diphosphate 0.77 644102 176.9358 diphyllin 0.89 100492 379.0816 DL-3-aminobutyrate 0.81 25201443 102.0558 D-RIBOSE 5-PHOSPHATE 0.79 439167 229.0115 D-SACCHARIC ACID 0.81 33037 209.0303 D-SORBITOL 0.79 5780 181.0714 D-xylonolactone 1.54 439692 147.0298 ethylnitronate 0.77 74.0241 Fructose 1,6-bisphosphate 0.72 10267 338.9887 GDP-beta-L-fucose 1.2 588.0739 GLUCONIC ACID 0.79 10690 195.051 Glucose 6-phosphate/Fructose 6-phosphate 0.78 259.0224 Glucose/Fructose [M+Cl]- 0.8 215.0329 Glutamine 0.78 5961 145.0617 glutarate 0.81 743 131.0349 glutarate semialdehyde 3.09 439963 115.04 GLUTATHIONE 1.69 124886 306.0759 Glyceraldehyde 0.81 751 89.024 GLYCERALDEHYDE 1.3 751 89.024 GLYCERATE 0.9 439194 105.019 GLYCEROL 2-PHOSPHATE 0.79 2526 171.0062 glycerophosphoglycerol 0.8 439964 245.0427 GLYCOLATE 1.12 757 75.008 GMP 2.1 6804 362.0507 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R1 7.86 546.1726 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R2 8.11 546.1726 gossypol-6,6'-dimethyl ether 0.87 25200979 545.2203 GUANINE 1.58 764 150.0413 Guanosine 6.37 6802 282.0839 Histidine 0.76 6274 154.0621 homogentisate 9.14 780 167.0348 HOMOVANILLATE 7.58 1738 181.0506 indole-3-acetyl-L-aspartate 8.84 6921620 289.0823 indole-3-carbinol 8.55 3712 146.0611 Inosine 0.88 6021 267.0719 inosine 6.26 6021 267.0731 ISOCITRIC ACID 1.04 1198 191.0194 L-2-aminoadipate 1.67 92136 160.0615 L-ASPARAGINE 0.77 6267 131.0462 linoleate 16.41 5280450 279.233 L-METHIONINE 1.49 6137 148.0437 L-SERINE 0.76 5951 104.035 L-threonate 0.84 21145021 135.0299 MALEIC ACID 2.17 444266 115.0034 METHYL BETA-D-GALACTOSIDE 0.9 94214 193.0715 MEVALOLACTONE 2.3 10428 147.0662 mugineate 0.79 45266663 319.1145 MYO-INOSITOL 0.82 892 179.0558 N-METHYL-D-ASPARTIC ACID 0.81 22880 146.0456 O-feruloylquinate_R1 8.11 367.103 O-feruloylquinate_R2 8.61 367.1031 oxalosuccinate 0.91 972 189.0041 penicillin N 0.84 71724 358.1069 phenoxy radical VIII 11.24 13815501 271.0613 phlorisovalerophenone 8.6 31246 209.082 phosphate_R1 0.77 1061 96.9692 phosphate_R2 0.82 1061 96.9684 phthalate 8.21 181977 165.0192 pimelate 7.97 385 159.066 pyrimidin-2-one-ribonucleoside 0.81 100016 227.0657 QUINATE 0.87 6508 191.0558 rishitin 14.09 108064 221.1547 scopolin 7.59 439514 353.0874 SHIKIMATE 1.11 8742 173.0455 sinapaldehyde glucoside 0.81 25244544 369.1209 suberate 8.67 5249080 173.0816 SUCCINATE 2.4 1110 117.0193 SUCROSE 0.87 5988 341.1079 Threonine 0.79 6288 118.0509 TRIBOA 10.38 10965465 196.0249 triketide pyrone 10.64 44237250 181.087 Tyrosine 3.54 6057 180.0662 UDP 0.9 6031 402.994 UDP-alpha-D-galactose 0.86 565.0475 UMP 1.34 6030 323.0283 Urate 1.97 1175 167.0207 URIDINE 3 6029 243.062 XANTHINE 2.65 1188 151.0261 XYLITOL 0.81 6912 151.061