metabolite_name 1 - Cecal Contents_WT-1_014 1 - Cecal Contents_WT-2_015 1 - Cecal Contents_WT-3_016 1 - Cecal Contents_WT-4_017 1 - Cecal Contents_WT-5_018 1 - Cecal Contents_fldC-1_034 1 - Cecal Contents_fldC-2_035 1 - Cecal Contents_fldC-3_036 1 - Cecal Contents_fldC-4_037 1 - Cecal Contents_fldC-5_038 2 - Feces_WT-1_009 2 - Feces_WT-2_010 2 - Feces_WT-3_011 2 - Feces_WT-4_012 2 - Feces_WT-5_013 2 - Feces_fldC-1_029 2 - Feces_fldC-2_030 2 - Feces_fldC-3_031 2 - Feces_fldC-4_032 2 - Feces_fldC-5_033 3 - Serum_WT-1_001 3 - Serum_WT-2_002 3 - Serum_WT-3_003 3 - Serum_WT-4_004 3 - Serum_WT-5_005 3 - Serum_fldC-1_019 3 - Serum_fldC-2_020 3 - Serum_fldC-3_021 3 - Serum_fldC-4_022 3 - Serum_fldC-5_023 4 - Urine_WT-1_006 4 - Urine_WT-4_007 4 - Urine_WT-5_008 4 - Urine_fldC-1_024 4 - Urine_fldC-2_025 4 - Urine_fldC-3_026 4 - Urine_fldC-4_027 4 - Urine_fldC-5_028 zymosterol 1396 1258 1197 138 1549 1292 1280 1072 1470 1473 735 2105 1413 878 922 598 1032 1433 1282 601 219 240 135 118 150 161 193 156 282 216 92 333 153 95 158 174 155 261 xylulose NIST 1229 1268 1758 1224 1437 1480 1428 1442 1527 1570 942 212 1110 1289 1096 1120 1274 1327 1687 1714 573 449 480 529 684 524 487 380 324 446 1748 1332 1446 1158 870 2206 722 1746 xylose 6647 6091 7335 5848 6297 4643 3520 4951 6680 6928 5518 415 7275 4392 5434 3926 2169 4824 7401 5905 186 207 111 176 141 259 132 56 76 171 1071 1909 1482 870 467 1835 1328 1234 xylonic acid 957 935 1063 663 969 881 751 1105 1003 1010 586 544 796 524 651 603 645 962 994 728 149 134 151 158 153 122 124 112 182 60 395 501 466 462 198 579 398 265 xylitol 13759 13790 15269 12553 13747 11214 10143 12660 12861 14661 11294 9663 12975 13153 11274 10305 13291 12033 14261 13058 1203 702 821 913 655 592 712 549 525 644 16646 16411 14247 16091 11993 20833 14941 17924 xanthurenic acid 136 137 211 122 172 116 131 142 132 180 100 163 125 127 126 166 133 363 89 337 169 78 109 110 106 116 189 114 87 102 645 1679 1071 572 827 1098 845 642 xanthine 3139 2776 3835 2879 2777 3261 2983 3277 3098 3603 1375 2139 2825 3375 2477 2757 2132 2226 2874 2437 94 95 88 91 118 93 94 117 103 145 306 502 307 184 261 372 379 387 valine 64569 75352 33239 54920 68495 54874 142820 38545 46497 41897 21794 45667 21214 33856 12948 27042 16143 27823 11342 32070 123549 103101 127301 130195 113592 107224 127062 97051 106914 108176 2635 2634 2817 3458 2202 2635 1913 2406 urocanic acid 244 310 248 296 298 217 291 333 406 695 235 316 226 214 192 196 200 355 246 453 169 100 93 116 123 99 161 119 128 122 1186 2235 1423 837 1366 1593 1674 966 uridine 8022 7957 8919 7573 8324 5756 6353 6490 5990 6964 6960 5967 8080 7811 7005 6794 6847 6121 6626 5789 759 317 255 681 605 335 691 612 513 868 378 858 592 438 396 461 401 350 uric acid 510 597 415 539 453 625 1137 292 741 415 454 489 215 259 275 365 170 281 114 494 7068 3212 4824 5431 6080 2808 2544 2824 1074 3687 6825 7743 6661 10984 10127 19812 9934 14306 urea 282575 250002 311609 262361 270312 112155 255314 218802 266952 103289 235227 249765 151318 218001 209335 263437 268874 164566 203590 257859 552172 541795 560730 482611 597291 479654 512889 408581 375061 426484 38533 932563 27298 41924 23598 352817 421850 565025 uracil 1055 914 1389 968 766 1325 1633 624 1197 724 512 454 368 557 308 636 411 546 274 922 988 611 810 994 1110 930 1134 1034 702 1265 1859 1802 2090 4641 2858 1655 3222 4418 UDP-glucuronic acid 3787 4667 3513 3266 5955 3664 2313 2407 3768 4599 5396 3883 3161 3888 4915 3227 3252 3326 6471 6165 405 199 217 204 314 131 216 113 206 100 3681 3094 1838 6998 1441 2748 2257 1690 tyrosine 31732 22511 12635 15247 17950 15509 51764 16178 15516 16267 9328 11790 10270 13716 4556 4835 8741 8592 8577 6764 45815 45633 66896 51464 59310 66380 66845 60919 44937 53319 1280 1572 431 1278 718 1348 1903 1390 tryptophan 19041 16611 9548 9024 14275 10555 30644 11294 13505 11876 6422 13298 8871 9421 6287 4974 6202 6287 5677 6033 61327 64702 101540 104115 85347 104084 121309 135948 82313 112488 815 642 502 819 720 998 834 672 trans-4-hydroxyproline 5360 7006 12564 13082 8683 11092 8736 7307 6251 5547 5761 3478 3474 2858 3270 9145 2991 5922 3378 5509 5404 3034 4483 3803 3871 5373 5935 3801 5067 4661 1232 1880 1465 1625 1238 1928 1373 1698 tocopherol gamma- 1618 1662 1676 1480 1467 1696 1951 1831 1609 1798 1765 1949 1601 1361 1641 2503 1577 1738 1667 1447 170 112 225 143 96 111 110 171 122 140 142 341 1035 144 123 252 149 190 tocopherol delta- NIST 717 672 823 532 632 552 771 542 579 553 662 778 800 991 678 583 611 2421 505 1933 147 195 557 189 595 143 471 273 204 118 147 790 211 573 179 491 99 404 tocopherol beta NIST 210 281 343 360 237 170 144 205 280 216 221 180 169 243 338 225 372 460 245 422 186 146 302 100 154 136 111 151 152 125 110 277 1035 331 96 173 58 284 tocopherol alpha- 1301 1433 1362 1330 1373 1277 1463 1390 1309 1445 1246 1673 1207 1217 1287 1807 1124 1259 1216 1121 1279 843 758 909 1072 1497 2203 2006 1270 2392 134 174 102 108 116 103 60 109 tocopherol acetate 531 551 685 419 702 489 654 669 519 382 584 725 607 504 596 815 520 464 464 520 1276 969 876 822 1205 2136 2470 2404 1793 3088 140 89 115 154 101 108 42 78 thymine 931 979 1395 1380 1067 906 539 801 937 981 752 543 645 805 605 975 406 681 470 1036 327 231 250 345 221 276 311 277 161 295 4114 13061 7010 386 7142 4453 712 1741 threonine 7367 8701 4723 6541 9158 6690 17073 4391 4887 5310 2575 4488 2519 4190 1637 3291 1886 3176 1421 4160 16275 14990 17840 21757 16658 23977 17305 18298 23032 24805 799 603 523 1500 848 742 671 1098 threonic acid 1435 1129 1473 1062 1537 1257 1779 1509 1512 1900 597 899 850 575 743 750 828 1040 1210 923 1557 1766 1565 1649 1707 1630 2394 2338 2029 2307 3712 5343 3215 4892 3208 6028 4499 4708 threitol 860 769 1244 940 1029 1136 689 1413 1158 1316 830 554 942 956 808 1685 1161 1481 1442 1264 228 216 128 335 133 267 181 246 304 284 2417 3979 2777 3743 3216 3853 3887 3804 taurine 2179 555 168 100 98 182 331 296 217 439 603 360 738 726 207 208 1004 397 936 223 5633 4192 6065 10181 8693 7374 9921 8951 3921 11762 995 206 115 1100 313 1140 1028 23651 sulfuric acid 665 2847 3051 5027 3320 2630 1840 4083 3738 1591 956 282 202 91 167 2964 102 271 68 1218 2746 631 144 149 113 57 90 77 98 73 317 2162 4174 124 100 116 630 294 sucrose 1199 805 932 936 1183 562 858 823 430 523 755 1527 1663 839 789 714 524 755 548 746 227 173 179 145 203 122 108 47 94 99 415 1022 680 549 195 628 255 203 succinic acid 6955 14732 5220 14248 10599 7993 12536 7864 14245 5051 5515 4238 1182 3125 866 7888 8160 6606 923 19661 16819 7016 8740 11132 10577 8895 6972 9512 8905 6514 464 609 659 580 1150 498 551 625 succinate semialdehyde 4374 8985 2796 8913 4174 1895 3048 3236 10367 1712 3734 449 500 1134 296 4969 3710 3256 408 16829 259 157 325 326 256 184 308 329 228 213 321 120 140 1345 539 444 187 345 stigmasterol 424 500 524 699 613 479 504 439 457 397 397 871 546 325 408 350 398 550 334 184 142 102 81 78 103 97 94 78 131 251 60 134 389 157 112 123 67 163 stearic acid 89517 88322 95732 84135 101222 87629 104322 91729 112907 90059 65989 136005 74915 57623 93322 73408 64737 98156 47933 77276 130150 96817 106053 88834 101428 77785 79408 73934 72596 73483 7199 9450 13073 13096 6224 8025 5613 4850 sorbitol 11642 11388 19152 14253 14933 18572 10375 18299 16062 18129 10681 8778 14291 9972 11415 12227 8643 16116 15361 10902 3405 3742 3542 3320 3065 2580 3821 2944 2322 4866 13771 13761 10078 12782 10698 15644 13029 12050 sinapinic acid 307 179 175 422 304 167 349 308 288 382 284 202 360 233 403 243 397 377 358 265 101 82 113 145 133 81 117 61 130 107 160 175 339 261 110 194 81 177 shikimic acid 13352 13345 14333 13201 13063 8205 7733 11921 10904 14931 10159 10895 11997 10679 10902 7090 9145 11653 12276 10843 19254 13787 12505 1581 7903 9824 11158 12083 9211 13586 3524 7023 3526 4468 3818 4739 4092 2892 serine 47291 38173 39393 48605 38491 34513 97747 28688 32889 27203 19835 30475 19058 25531 15642 17465 13360 29895 15447 21458 34436 29037 52354 44632 51245 58995 53187 61813 65509 64086 53853 47744 32739 36389 27970 21809 19543 22201 salicylic acid 111 163 154 310 299 135 108 180 131 90 117 250 118 98 184 116 128 285 93 192 514 320 223 363 240 186 200 247 219 208 95 188 446 251 127 145 75 79 salicylaldehyde 441 641 280 538 538 40 321 318 501 208 243 590 106 123 105 665 609 408 379 619 438 148 657 285 358 285 189 295 448 138 236 269 220 429 183 136 109 142 saccharic acid 2411 1969 1942 1722 2227 3265 1997 3605 3013 3385 682 1501 1370 752 959 1115 916 1459 1414 909 205 323 253 313 238 256 216 255 198 243 904 2246 1827 2004 1002 1995 994 1079 ribose 6046 7041 8168 6411 7636 7667 9492 6473 8190 7994 4715 2513 4498 5021 4609 4796 4903 5213 5831 6495 745 583 968 1096 1725 712 1032 1091 1147 877 2642 2983 2492 3354 2036 3811 2664 2592 ribonic acid 7966 11246 8210 9594 8092 6908 5871 8032 7100 9434 5237 4854 6168 5510 4619 4749 3875 5545 6310 4289 389 369 615 299 437 424 391 142 349 520 2663 4215 3227 4026 3224 4475 3493 2663 ribitol 3363 2346 3307 2226 2690 3125 1968 2720 2450 3115 2070 1494 3811 2570 3124 2367 2548 2347 4444 2687 338 482 336 385 316 336 310 177 289 239 5504 6595 4818 9208 3989 6270 5478 5703 raffinose 678019 709041 896303 815959 805370 782539 795271 673881 662601 744345 686455 716385 625821 660822 690634 682436 747656 969434 562677 704406 203 381 296 342 456 169 367 145 275 337 3365 12903 7695 5400 8983 12395 10822 7184 quinic acid 3575 3415 3746 3053 3667 1965 1418 3202 3717 6597 2306 2032 3050 2208 3665 1191 1552 3136 3924 3712 201 368 338 267 345 145 301 116 169 195 1963 5612 2937 2468 1297 1727 2860 1641 pyruvic acid 1186 1306 1131 1613 1126 355 1301 1089 1024 861 827 369 851 793 711 765 872 827 700 726 13676 13147 13523 10725 18157 12976 17553 14229 13606 8069 1902 2014 2656 2013 1378 2138 1146 2242 pyrophosphate 17514 17729 20586 20670 18590 14820 18999 16745 19506 15296 16834 22815 13464 13214 13315 18734 18727 33032 12150 33819 19607 14652 1699 17987 17341 14786 15059 14401 16420 17652 15101 12051 18859 19501 17042 9213 10687 14539 putrescine 1960 1807 1237 1736 1213 1803 1180 2133 1527 1940 1844 1146 1737 2211 2316 878 3075 2497 3415 1309 108 154 165 237 205 390 208 362 306 285 2930 1032 1268 5327 4760 3463 2250 4506 pseudo uridine 2267 2203 2598 1971 2462 1871 2000 2019 2019 2246 1635 1163 2146 1917 1915 1495 1727 1518 2086 1314 3335 2486 2410 2921 2808 3384 3182 2959 2238 4223 23265 41715 48857 30259 29072 43869 33402 38288 propane-1,3-diol NIST 5493 2901 2813 5567 2727 1503 3328 2539 4041 1331 2770 2391 1143 1434 1326 1781 2911 4613 1342 4884 2770 2681 1939 2249 1861 1770 2303 1767 2082 1215 1568 1860 1930 2109 2046 1620 810 1511 proline 22378 32428 4865 8494 31890 16053 32946 10205 10290 18525 9287 23103 9522 17789 5589 9796 10017 6303 4159 15372 23273 36119 32491 56131 30069 41264 34166 27787 52032 46494 642 319 489 1580 1042 953 2066 668 piperidone 2517 7415 6827 9201 10766 5143 6636 7720 6912 6585 1399 1207 1634 1280 1416 10797 1100 887 986 2991 119 118 179 132 158 80 127 88 151 118 224 504 297 457 296 287 437 484 pipecolinic acid 787 1113 353 603 1669 1418 381 530 539 713 651 618 539 699 759 650 395 558 190 652 415 672 282 876 526 555 318 270 1239 849 2735 681 1265 7119 3094 3432 536 3819 pinitol 414376 436498 473012 391898 439373 375863 364260 433549 421510 406326 367007 314995 389410 375473 363374 356365 441886 393536 411546 363658 668 1085 1170 1645 1174 837 1531 607 667 1410 21139 42669 22172 34815 37564 46984 32304 28535 pimelic acid 98 164 105 128 107 193 148 133 201 106 103 306 86 70 63 151 142 271 114 162 1004 1689 1912 1836 1191 1303 1438 1410 1051 1824 1081 1485 1292 1029 831 1164 1402 792 phosphoethanolamine 192 133 159 163 177 148 224 153 181 104 106 185 69 88 136 492 116 185 104 179 516 507 375 416 497 362 757 301 384 1159 540 747 377 537 494 454 372 546 phenylpyruvate 396 276 223 269 221 71511 72355 55137 93614 68448 685 1729 855 1841 297 59953 18726 7618 13881 62806 1227 1646 1722 1475 2973 1592 3169 1401 1423 1961 10059 13258 12135 18255 15341 27138 22858 18899 phenylalanine 30245 28279 22117 32253 24754 25790 60093 16630 21607 18829 10824 13418 9083 12976 5839 8310 6313 8979 5805 7802 17806 14160 19319 18733 20392 20187 20102 18469 18940 18428 430 488 393 605 496 325 373 410 phenylacetic acid 111 127 217 134 183 476 423 269 286 339 101 217 190 142 134 373 277 197 131 829 196 148 172 188 153 141 87 170 189 188 774 480 694 1602 1382 1195 1754 2041 phenaceturic acid 441 772 1241 1968 1310 53937 36831 47918 52320 58144 705 822 345 412 418 52900 33388 26932 42248 45632 31828 31021 27332 30348 25507 26157 27281 25748 33689 28394 23288 27839 27722 53091 77215 81491 117110 112812 pentitol 1086 1065 1361 997 1090 1079 928 1200 1100 1306 1023 753 1091 1131 924 1034 1283 1048 1376 1205 172 86 105 120 117 116 76 93 85 94 253 374 212 263 304 393 359 354 pelargonic acid 8128 7083 18092 14147 7915 7000 8698 6937 11050 9633 8269 9375 6571 6082 6873 8281 9708 15774 6889 18549 14418 12433 12316 12487 11308 10134 12680 13823 12778 19161 6515 8693 9914 7752 9183 5633 5025 6132 parabanic acid NIST 4578 7865 13150 23330 5330 14242 7219 4293 9215 4569 21111 4099 2794 3182 2237 18605 4752 14221 1709 34369 506 403 560 715 476 531 1215 270 244 1347 2870 7895 3591 3800 2976 3431 5758 3672 pantothenic acid 1074 888 1783 1190 1064 2047 1013 1323 1174 1300 654 654 804 539 1028 697 651 1138 838 732 400 317 285 298 398 268 192 204 135 397 1405 2702 2297 2363 676 1319 989 1256 palmitoleic acid 444 299 455 359 311 440 908 242 569 282 425 317 450 158 700 339 106 341 199 164 1054 417 915 514 505 413 382 679 296 817 81 147 135 181 73 68 39 99 palmitic acid 21276 20172 22527 17587 21114 20246 27993 18451 25548 17135 15478 28928 19531 10853 25116 14889 11756 16282 11413 13628 34522 21115 28703 23036 25665 17584 21551 20733 19565 22233 1121 1241 1478 2024 936 1047 817 760 p-hydroxylphenyllactic acid 226 190 395 213 201 86150 57288 77272 83750 94298 464 366 195 390 226 80633 54031 40637 68541 69847 16856 572 14120 15818 13286 13695 1334 13842 409 828 339 2343 1154 43173 66409 58531 121193 78215 oxoproline 113592 131441 293106 273393 183420 248821 191301 160877 121045 122478 126667 68045 77173 58380 74339 200064 62567 138588 75394 102053 117449 103057 110181 139311 119553 131455 123253 124233 121856 175618 29045 44086 33786 33235 27465 40771 30907 39232 oxalic acid 474 647 555 687 339 654 547 471 414 178 781 463 132 44 150 1024 269 783 181 1244 855 368 72 596 399 544 540 588 78 513 60 713 274 112 129 49 342 109 orotic acid 295 242 301 292 319 257 267 182 181 288 273 234 178 334 230 229 263 422 174 311 193 141 165 180 96 175 176 96 88 174 739 1532 1272 832 812 681 1307 728 ornithine 4856 3335 3496 2307 3068 2663 3251 3480 2774 2983 2615 2053 2816 2235 2143 1798 2411 2907 3443 1904 9870 10557 20279 19091 27970 28500 23778 35602 26300 16763 605 2553 1353 635 1273 2744 963 1296 oleic acid 9494 8660 9531 6894 7595 9068 12100 7538 12940 7049 8189 10159 10347 4614 13162 8658 5296 3804 6863 4744 7868 3112 5144 3835 4413 3088 4077 5106 2336 4335 168 137 107 170 110 157 49 129 oleamide NIST 1594 1286 750 531 1479 479 584 2644 2041 1168 1279 1290 1489 554 2833 744 591 564 1116 614 710 336 323 305 278 1293 189 1164 697 303 112 120 113 154 145 133 68 119 octadecanol 904 148 210 425 844 156 196 202 271 182 138 236 361 553 249 342 244 349 77 262 201 162 116 123 282 206 175 179 235 315 96 200 247 169 82 73 165 101 nicotinic acid 17005 5360 4381 5535 5848 4261 5985 5970 5293 4590 4411 3951 2421 2980 2773 4334 3937 3300 3276 4560 362 348 299 367 270 194 233 229 300 186 1202 1763 1851 1415 793 2817 396 1181 nicotinamide 553 821 634 403 672 507 1204 474 521 478 202 208 226 181 186 217 210 399 231 306 592 431 266 413 390 268 499 530 529 509 2753 1580 1557 1617 2560 1229 2649 3156 N-methylalanine 3787 4809 2353 3236 4744 2961 2271 2284 3124 2170 920 728 892 898 1339 1076 628 1052 549 1091 3254 3219 3070 4718 3155 4210 4427 4538 9255 5606 471 951 891 733 313 302 185 607 N-acetylmannosamine 792 874 875 517 812 791 678 736 787 685 727 373 670 497 738 655 724 1032 805 691 588 405 356 291 337 291 305 275 251 244 765 1004 870 931 769 1132 1331 999 N-acetylglutamate 1467 1797 2285 1273 2092 1558 1389 1774 1210 1280 1162 973 1444 1271 1352 1110 1214 1074 1326 1174 1268 926 836 548 603 317 1068 535 565 1208 541 856 1035 566 583 581 480 452 N-acetylaspartic acid 3843 3620 4195 5105 1337 3269 3379 2672 3271 3035 4827 2747 2868 2638 4110 3434 3073 4444 2855 3273 708 397 152 224 163 141 155 176 140 228 1377 1242 1150 731 1074 1729 1566 920 n-acetyl-d-hexosamine 179 141 305 1052 134 685 328 127 784 168 168 109 149 345 141 141 124 203 137 265 217 157 205 167 221 112 140 172 228 174 799 1599 617 1417 944 2315 1639 1709 myristic acid 1178 775 1143 810 1212 1659 1456 916 1757 926 944 820 782 451 1977 639 441 1034 438 946 1667 1106 1280 843 1035 805 806 850 642 959 186 424 362 151 191 466 140 188 myo-inositol 38868 39563 37304 32602 42533 37106 29925 33704 40009 44094 26048 32523 28988 30891 34092 30407 21702 38123 40025 30273 19937 27195 20672 18716 17113 12937 10301 8053 10249 16706 3870 4998 5210 5275 3014 5757 7129 4372 mucic acid 484 356 332 263 378 1082 616 892 941 649 156 198 229 138 118 332 168 337 151 240 144 154 61 82 91 89 132 111 153 89 316 547 310 331 233 339 209 172 methionine sulfoxide 8357 5995 5317 5555 6241 5064 6652 4900 4796 4609 3655 2638 4319 5036 4558 2875 4454 3736 6802 3883 2043 3431 3430 3467 3838 2914 3882 1949 2536 3941 2853 4147 2469 1397 1313 2911 2977 2950 methionine 6892 8604 3080 3677 8456 4901 13439 3864 4353 5424 1842 4183 2443 2705 1675 2530 2492 1640 1363 3520 4832 11540 9953 15723 13213 13793 9539 7850 15296 11773 219 133 185 584 281 565 184 521 methanolphosphate 191 235 171 144 411 204 141 3593 539 108 254 170 444 106 93 148 366 257 126 311 666 215 308 299 312 3476 530 3552 496 413 245 133 102 305 715 138 52 187 melezitose 1540 1609 2486 1917 2271 2256 182 134 1562 2049 248 2106 1584 1709 1388 1453 2365 1921 1771 2077 145 208 63 95 93 113 125 85 169 93 139 215 107 157 166 259 95 133 mannose 2225 2653 2876 1416 2248 2620 1784 2533 2340 678 2134 2193 1989 2222 2344 2386 2448 2939 3295 2180 21592 11662 16500 18530 15616 18973 17636 22813 15237 27666 1897 2624 3232 3157 1997 3575 10069 4841 maltotriose 1982 1283 553 465 480 1997 1920 498 1805 1725 426 3237 459 476 407 1835 325 4133 565 553 227 1936 195 223 1003 169 157 185 261 1643 165 3035 234 281 1465 1686 631 220 maltose 1776 1688 1945 813 2057 1478 2046 1243 1489 1188 1637 3039 1906 1570 1683 1240 957 1223 931 1049 178 309 111 200 242 145 133 110 143 68 237 3282 293 232 225 544 619 217 maltitol 3596 5224 5044 15134 3793 4192 4780 4205 3796 3382 12248 1046 4580 3134 3353 9843 4215 12077 3055 9044 280 224 160 138 282 84 119 103 85 123 186 549 167 331 83 527 277 262 malonic acid 288 376 159 167 336 154 356 357 351 322 137 165 116 44 197 200 104 327 176 324 124 156 187 158 107 121 108 85 161 124 203 253 172 53 247 121 89 315 malic acid 199 179 197 355 280 381 652 243 172 165 140 297 135 126 142 159 238 277 204 229 5375 3912 2890 2666 2634 2745 2521 2431 1757 1960 177 232 287 250 212 155 189 222 maleimide 5739 4542 4843 5296 3294 2791 4010 3830 4495 3311 3755 2620 3096 2053 2465 2443 2254 4366 2962 2510 913 300 599 747 1119 481 1014 727 368 1530 596 1038 334 791 388 645 533 570 lyxitol 113956 114633 129111 101073 112562 94803 87015 109401 107261 117409 96429 80196 108523 106766 86948 92454 117400 102448 129401 105463 2064 2062 2223 3041 3312 1830 1633 813 1058 1494 30705 47634 30971 35375 30940 43587 35675 33543 lysine 69553 36901 28875 18365 32461 24317 38297 38298 25288 34301 21503 14463 32166 29989 19259 4468 33145 18466 41483 8611 76885 74968 110712 106906 99087 121905 105911 111447 120202 131646 870 283 121 405 159 616 1673 2104 linolenic acid 4504 4785 2476 1670 2333 5046 4310 2680 7991 3704 6660 6148 7320 2772 9031 2491 3164 4149 3448 2521 2426 1202 1514 1838 2601 1268 5869 2009 5900 1744 115 160 155 203 145 202 96 121 linoleic acid 15430 12893 11958 8517 12086 12002 13683 9927 18769 9168 15869 15828 18112 6805 21982 10993 7014 3027 8270 5920 12682 5218 8045 5612 7060 3721 4411 5822 4467 4848 196 162 123 224 95 153 91 138 levoglucosan 680 582 793 613 711 770 504 495 557 733 548 722 618 899 594 917 676 763 441 861 441 168 190 261 184 152 171 144 135 163 796 1632 728 898 502 678 870 777 leucine 53032 64237 20844 29358 50338 47147 112705 21055 28908 31999 18517 41932 16733 26548 9969 21017 13743 17358 7494 27179 80150 85917 86598 100676 96132 97276 111224 65057 73145 109743 5275 4362 3340 6341 4273 4233 2901 5059 lauric acid 10565 10419 14722 10606 16975 9057 8273 8542 11446 5303 7659 16603 9857 9543 9332 14038 7368 13930 11842 21778 4827 3248 6865 4218 5035 7155 10641 2856 3866 3269 3513 10109 8319 14410 4914 15080 3391 3143 lactic acid 7994 12290 8247 6164 7340 11766 21469 7935 10440 6665 1982 11988 2418 1863 2455 1213 1787 2826 1284 2510 571354 658013 623041 567223 622317 544076 554132 479157 662468 334650 1110 34714 1461 1666 1194 2309 511 2492 lactamide 158 107 142 149 123 154 147 55 117 93 45 101 89 84 100 117 85 185 70 225 437 588 568 672 741 519 587 258 299 413 133 130 142 153 151 94 58 84 kynurenic acid 101 130 138 149 246 226 79 159 45 262 132 126 62 101 68 104 127 1427 70 221 134 103 115 170 142 118 202 96 125 137 284 875 898 759 888 861 1101 362 ketohexose 175 361 209 451 185 323 313 131 321 270 125 210 262 166 119 161 310 351 185 509 175 111 158 196 112 166 107 113 249 162 166 109 115 2013 129 2220 2035 1457 keto-hexonic acid 217 249 243 194 220 257 312 263 309 343 196 116 209 198 233 218 186 277 298 249 149 828 160 111 104 74 82 121 159 47 410 678 321 1039 678 805 669 447 isothreonic acid 247 256 338 314 305 418 267 343 290 297 175 499 151 140 144 294 280 381 287 437 428 550 533 505 523 346 389 325 286 508 5570 7832 5475 7297 5400 8253 6361 7639 isoribose 284 198 301 274 186 319 194 212 269 174 236 230 177 139 160 194 189 345 176 229 112 156 123 118 107 59 96 110 122 96 396 481 432 399 264 626 449 668 isoleucine 65273 74109 44506 81706 59910 43944 131213 34658 35858 35808 29524 41084 18580 36380 12753 30016 19192 29491 12619 52201 53420 42915 74744 60408 63225 63443 70530 60958 56572 58627 14246 3541 3282 18203 16481 11631 8636 12790 isohexonic acid 1938 1653 1405 1392 1830 3985 2365 3605 3727 2720 417 926 1134 396 687 868 710 976 1043 558 301 491 395 313 333 256 317 255 198 243 1196 2779 2227 1550 1214 1623 1194 592 isocitric acid 108 144 84 138 167 142 123 135 117 98 112 114 100 77 85 108 70 207 67 225 1458 1787 1351 1223 1386 1228 1185 1144 551 1312 6697 9333 8163 8101 8533 13301 9637 14456 inosine 2111 1967 2425 2216 2159 2213 5522 1302 1426 383 263 1025 1017 1297 1064 1359 927 1477 1200 1071 100 106 121 78 108 83 96 83 97 134 163 220 125 263 225 275 197 191 indole-3-propionate 11413 8334 7990 13026 12271 242 422 515 591 469 7564 4210 5799 6779 8121 368 613 285 613 251 65381 44370 40858 45268 51458 129 91 139 124 69 1368 375 1095 1670 1000 2471 1642 3517 indole-3-lactate 715 684 586 451 721 121610 94306 123231 116186 121518 622 525 597 748 638 113947 74289 51918 75130 87760 1764 1868 1382 1250 1457 5226 5195 4116 3771 5009 3101 6497 4966 115269 140491 180599 206680 136923 indole-3-acetate 1452 803 248 297 685 263 613 875 814 585 208 665 586 383 384 218 557 297 708 291 371 353 417 483 403 459 428 405 427 595 1163 1433 965 1541 1574 2585 2087 1526 hypoxanthine 3971 2923 6031 3525 3952 5694 3524 4103 3757 5288 1856 2409 3685 5296 3689 5004 3343 3662 4726 4193 149 74 135 138 158 87 93 46 148 101 177 326 187 211 200 209 285 126 hydroxylamine 65390 45859 93225 68607 62617 57622 76138 75193 75380 66291 62509 110607 50537 59846 52933 61998 68259 189599 46382 62507 39347 40123 49951 38532 42882 41749 52430 36273 56696 51391 20778 27909 26125 24506 23306 14552 11300 17653 hydroxycarbamate NIST 9993 8305 7658 6854 7575 6182 10164 7265 8706 7937 7634 12589 7310 8423 7078 7391 9732 21225 4362 7662 19980 15611 14730 13179 15082 11069 17894 9102 9597 18993 761 672 451 1382 1084 578 440 607 hydrocinnamic acid 29865 26959 23829 40476 28120 604 1376 578 881 821 16522 10751 13389 14602 14109 869 1077 317 535 1121 973 963 928 655 1135 13897 11090 285 293 276 421 194 133 181 106 453 57 555 histidine 18875 12021 6026 3049 12286 6045 16029 10574 7358 9785 5282 7192 11420 11119 8512 1646 8537 3848 11455 1266 11122 5844 10175 10996 11883 14340 14028 15156 11389 10538 220 448 144 194 374 492 475 314 hippuric acid 659 863 1048 914 574 563 528 868 896 623 658 464 690 582 799 497 969 626 1025 739 2026 1760 1231 1291 1241 166 274 393 245 441 136428 181558 178192 1635 3389 1801 3316 4210 hexuronic acid 64978 63975 106934 81833 84637 107334 57968 104967 93248 106328 41675 3787 81656 55911 64456 69866 45932 93994 86024 55891 4129 2537 2397 2346 2615 1805 2423 2073 1317 2647 12873 20202 19004 13141 10291 21422 15979 12568 hexitol 1336 1555 476 632 1640 846 1398 1551 1522 1636 967 1262 473 477 1231 613 1082 664 1399 964 1344 1369 2272 1698 1125 945 876 598 239 1094 2507 2569 3361 1693 851 1954 1609 1449 hexadecane 3983 2196 4802 3625 3529 3305 3222 3911 4615 3969 3341 3203 2862 2714 3225 1804 2545 5396 3065 3336 3329 1811 1081 3909 3873 2380 2128 2358 4026 2928 883 635 920 718 788 662 518 426 heptadecanoic acid 2499 2312 5521 6662 2135 1291 4040 1101 1745 3939 1142 3300 1903 1784 2213 4692 1826 1469 1726 2241 3211 2094 2601 2149 2323 1661 1629 1716 1789 1803 932 1528 1231 528 629 1148 1506 915 guanine 627 594 665 585 780 679 533 682 733 980 621 470 627 447 680 660 663 950 760 818 93 94 92 109 103 100 86 80 169 76 101 212 185 177 189 209 129 183 glycyl proline 907 686 806 732 546 311 1461 598 802 986 727 7530 663 882 743 699 1022 1112 1061 479 225 150 165 130 203 84 255 120 166 122 319 1053 286 796 523 1222 763 1345 glycolic acid 3063 2621 2940 3089 1983 2724 3925 2376 3324 2477 1604 2283 1454 1175 1109 1829 717 3872 1079 1913 4506 4930 6599 5496 5525 4980 4994 4509 5237 6366 9306 19605 15875 7547 7771 10253 9004 8549 glycocyamine 183 225 260 108 219 126 112 163 136 143 156 178 124 111 130 137 129 247 148 358 103 495 75 603 107 136 574 572 153 658 831 774 265 2066 457 275 1395 3256 glycine 25819 26338 23900 24527 30179 20739 43971 23247 22486 21733 16242 29562 15214 19426 13142 18518 15206 36734 11664 20938 47688 31831 27829 29818 30697 31499 32188 30872 33644 31172 4518 7156 6563 6257 5829 6168 5241 5211 glycerol-alpha-phosphate 2385 2388 2924 2642 2610 2712 2200 2225 2188 2235 2112 1777 1838 1401 1524 2075 1867 1955 1724 1692 1732 2142 2742 2893 3271 2426 3988 2986 1634 3375 1710 3428 2093 2435 3166 2375 2337 3038 glycerol-3-galactoside 131395 127326 134088 114702 131480 104345 105778 127772 117010 144794 112404 99692 120343 124205 118787 97677 122198 125284 129252 113785 792 1011 679 817 733 459 722 393 566 397 19048 23628 14526 14572 21614 28710 19684 10143 glycerol 142187 191195 130324 99772 151459 108797 240154 155607 195052 111068 98905 166212 110973 101883 132531 120688 174982 109209 127448 130655 650758 607586 570024 619081 584329 582685 550561 662727 643702 556657 598454 213519 381216 322377 351203 152120 251398 240838 glyceric acid 3249 2815 3802 3100 3151 4744 5512 3481 4789 3590 4277 4526 4641 2679 2768 2405 2261 2895 1940 3111 2455 2252 2776 2214 2285 2431 1155 1572 3196 3128 2446 756 823 3360 3266 1901 2846 2373 glutamine 15724 7050 6156 4714 6186 4687 8306 7164 4665 4414 4766 5886 6693 5963 3797 3246 8013 5025 11190 2136 18958 11085 20318 24632 23676 29676 27833 27536 34698 26026 1241 1513 1370 1283 1210 1495 1474 1771 glutamic acid 196046 121375 163540 121831 140655 163585 144132 188892 125087 148757 89117 85379 104919 103472 94080 86812 127396 94079 142472 58816 2360 2852 3469 3873 4508 4935 4210 3333 2889 5552 835 607 485 3356 1155 803 455 1238 glucose-6-phosphate 117 84 136 90 78 124 126 120 147 82 116 137 80 101 113 154 184 137 88 131 396 172 382 393 91 398 260 215 284 137 115 225 166 187 93 164 112 146 glucose 21303 20705 22364 19470 21705 21749 22222 22840 8111 23372 21494 22514 19083 15542 16432 15332 18076 19777 22349 18380 728016 884541 618205 718680 680484 681585 713282 691776 532765 760807 17426 20749 17528 23438 15376 25795 21194 16621 gluconic acid lactone 1684 1333 1553 1195 1417 1960 1434 2218 1954 2342 634 243 1042 584 657 1034 662 1239 1117 859 205 96 179 169 248 270 225 253 141 388 301 347 133 322 238 166 267 206 gluconic acid 12723 11152 11709 8563 13248 13119 11018 17036 14874 18844 4165 10845 9291 4332 6802 5902 6425 7899 12717 4717 218 154 209 191 202 160 203 165 154 180 435 1025 631 697 595 1264 930 906 galactonic acid 9862 8521 7144 5314 7636 8844 7543 12608 8947 9180 2752 4265 5415 2221 3702 4465 4087 277 8066 2501 196 242 214 257 270 206 189 93 192 207 3100 2115 2278 3297 3112 4870 2474 1152 galactitol 2155 2128 2479 2282 2172 1800 2095 2428 2342 2444 2001 1648 2662 2116 2204 1894 2205 2100 2447 1740 3575 3276 3658 3175 3067 2652 3423 2753 2146 3159 10875 11452 7896 10768 8757 12927 11638 9973 galactinol 837150 894426 1133025 940623 977804 870255 915243 816144 765558 995906 736715 706891 940955 788035 859592 700725 786157 940463 917249 645338 831 2522 123887 911 86054 585 1506 630 773 1113 6417 21009 10524 9993 14476 20016 15513 13741 fumaric acid 2299 2864 2796 3172 2530 3950 2916 2395 2573 2414 1702 1867 1455 962 1345 2223 1398 2072 1409 2702 3215 2138 2300 2013 2076 1724 2720 1635 1388 3231 225 503 297 366 558 252 346 248 fucose 4354 4184 5360 4590 5210 4273 3388 4628 5197 6206 3713 1782 4375 4561 4098 3820 3593 4657 5621 7378 2907 2000 2828 2933 2791 1905 2197 1810 1832 2836 19354 26433 22655 23183 17505 37194 26089 29013 ferulic acid 699 474 695 656 578 630 539 610 501 680 718 324 583 606 646 698 558 650 649 606 116 129 89 104 134 95 187 84 102 110 667 790 654 297 238 232 436 215 ethanolamine 36322 39168 40160 32560 35518 38690 56274 37478 42038 38627 35789 25416 28661 31486 30724 29102 32569 32691 34335 31578 25424 25186 23732 24011 24539 27569 22730 26396 32370 24583 43377 38865 55802 78207 46451 48294 30200 34689 erythrose 250 191 110 208 114 151 137 140 186 95 96 125 95 83 70 136 123 112 95 455 120 106 111 154 128 119 163 101 163 145 174 268 247 255 173 186 93 122 erythritol 3379 3239 4232 3220 3731 3203 3010 3701 3851 4509 3014 2345 3395 3218 2930 3577 4870 4059 4803 5078 1049 949 1253 1088 866 987 812 768 957 1082 13933 19561 15492 19398 14643 21427 19301 23117 enolpyruvate NIST 252 140 151 234 197 279 158 179 248 126 253 57 70 99 96 201 128 446 129 468 159 148 124 182 147 137 119 102 208 102 220 69 221 164 172 211 181 228 docosahexaenoic acid 1019 1103 637 408 925 799 742 609 1181 1057 1182 1530 1196 759 2256 1188 639 622 1407 929 1358 792 585 644 796 468 807 690 896 387 251 222 187 148 133 108 92 97 dihydrocholesterol 493 439 526 794 569 402 717 720 659 702 375 551 532 385 566 370 382 201 388 197 204 160 160 189 191 316 249 357 341 240 109 120 171 147 160 102 22 95 deoxypentitol 1124 963 4908 583 950 452 565 860 751 5597 500 2822 4681 680 619 463 3784 3425 878 1989 200 212 204 203 293 331 237 247 212 172 1603 2381 1621 2230 2022 3540 2246 3188 dehydroascorbic acid 2143 5112 2215 5180 3829 2168 4091 3128 4774 2807 2043 1484 891 1430 582 2606 3407 2437 812 6506 2037 1589 2386 3104 3335 2366 3127 2108 1373 2307 1643 2090 1243 1862 1125 2062 2163 1520 dehydroabietic acid 27696 10457 2311 1217 23214 2140 540 1891 10941 22555 28649 27110 31722 1066 73884 10997 343 925 24105 5476 377 401 342 241 323 270 443 261 357 478 171 338 150 152 149 174 130 137 daidzein 813 976 1283 1330 820 814 614 1118 695 718 1497 579 1087 1068 1051 1665 886 1291 671 1751 132 103 163 138 116 146 73 78 152 130 1913 1926 1143 1081 1709 3124 1923 787 cytosin 116 278 222 357 198 280 256 246 307 201 219 245 184 119 167 119 177 161 177 249 103 115 91 115 118 134 93 125 122 139 201 324 214 374 254 312 244 387 cystine 381 428 267 238 409 222 334 233 356 458 327 578 395 208 430 416 315 289 445 464 269 406 328 347 388 133 422 396 133 421 177 267 272 118 268 192 106 143 cysteine 1552 2618 393 222 2300 1133 1212 706 1094 2754 552 471 609 550 274 1364 813 644 268 593 146 2019 275 648 523 893 440 442 223 1002 239 5544 3507 481 327 497 147 366 creatinine 2851 1155 303 154 891 1048 1810 1173 1056 2472 403 3449 2752 2687 3095 205 6672 1925 7473 625 1032 4185 4020 6130 7508 6852 4903 5850 6297 4302 9983 5125 6656 35256 15214 4692 3139 14124 conduritol-beta-epoxide 5185 6374 5205 4139 5591 4581 3469 4812 6158 5103 4015 3585 4470 3898 4468 4100 4292 5239 5343 3635 487 469 636 382 331 300 455 280 281 325 398 831 439 576 693 894 903 636 citric acid 811 898 833 867 1066 2406 2192 1117 1912 919 545 781 659 303 462 370 491 767 691 595 82065 80450 61539 70775 72992 66708 62402 63942 30565 68688 9679 15417 59294 15368 44037 33282 14165 19693 cis-gondoic acid 245 147 205 212 233 128 248 241 318 228 68 208 277 144 150 236 59 265 169 278 194 104 35 81 84 94 134 114 177 112 104 101 172 116 119 155 44 87 cholesterol 34270 40414 46402 49653 43343 31040 46729 32083 39307 45392 24126 51270 40200 29831 37195 26477 19659 28660 27539 24270 96226 78862 69158 66503 87587 157850 184232 185818 138018 225195 261 675 434 442 545 565 424 271 cellobiose 6006 6385 5434 4690 5890 4222 5639 5836 5748 5974 3960 4761 5612 4949 4503 3441 4782 3706 5142 2730 303 1096 111 282 356 348 259 139 165 146 379 766 506 6745 727 2589 701 469 capric acid 306 204 659 371 715 287 456 323 301 328 308 663 233 269 467 459 315 650 227 1004 635 481 662 522 547 548 639 489 549 586 240 298 365 544 319 451 185 192 butyrolactam NIST 2405 3572 6474 8262 3753 4181 3947 5973 3783 3265 3244 1749 1681 1693 1448 6961 2238 3015 1581 5815 1507 825 972 1046 811 701 778 1866 1078 1757 1827 3712 2315 2547 1012 729 1990 1327 beta-sitosterol 45614 50854 66523 60359 56190 44540 50573 44117 44036 46697 36828 70142 50381 35966 53285 36483 27254 34000 40824 17229 287 559 299 246 395 584 685 552 704 522 116 337 149 173 227 183 113 171 beta-gentiobiose 331 455 294 247 473 226 277 260 309 502 314 241 492 250 322 307 310 416 333 474 134 144 106 112 74 83 102 90 112 67 134 146 172 169 100 113 107 117 beta-alanine 497 377 426 428 508 543 376 220 337 411 255 192 228 220 209 221 254 307 245 286 161 167 255 104 192 104 173 166 286 296 590 587 341 1052 499 401 502 1329 behenic acid 5236 4770 5631 4480 4290 3578 3989 4075 5013 4405 3804 4599 5627 4090 4046 2546 3122 3358 3941 2667 493 488 453 305 408 345 260 330 557 267 358 2895 358 1307 149 329 488 289 aspartic acid 59570 54613 48687 48449 54518 48900 66609 50242 45334 44726 20340 31010 26078 20561 22287 27765 19879 24344 21484 16525 2001 2043 2438 2295 2374 1842 1771 1988 2255 2069 192 414 547 606 334 404 193 469 asparagine 17795 16151 10293 8574 17347 9880 16195 15651 13698 14885 5582 10580 8672 5946 7213 5717 10526 5245 6879 6984 1098 1071 1312 1613 1095 2092 1187 1935 2236 1737 792 1537 1307 1137 908 1736 1318 1427 ascorbic acid 388 418 692 470 566 683 441 613 673 585 343 109 522 414 385 436 271 614 467 363 161 269 162 206 196 1594 2001 70 183 2179 951 1120 894 1414 830 1240 1647 1172 arachidonic acid 4547 3924 3649 3358 3219 4695 4174 4156 7947 5608 7026 5660 5262 3656 10545 7919 3967 2026 6932 4331 7107 3784 5079 4990 5483 3907 3883 4549 7038 3687 527 1019 1072 779 210 365 289 270 arachidic acid 4195 3882 4184 3490 3794 3442 4390 3484 4472 3441 2458 5077 4093 1941 3684 2489 2079 2192 2255 1985 1993 1049 1126 1038 1283 668 717 813 766 756 490 856 889 1050 645 466 667 390 aminomalonate 1096 1162 845 1519 1092 831 1437 672 904 650 742 954 419 536 333 792 432 1231 290 973 2309 2034 2032 1761 2228 2879 2593 2562 2085 2406 168 199 215 222 204 162 164 149 alpha-ketoglutarate 899 1037 901 901 971 1128 767 1100 920 692 1474 275 1246 1396 1049 2016 1057 1229 1326 1639 2028 1870 1196 1133 1627 1499 2382 1102 606 755 3510 3840 6476 2770 5613 5659 3896 3655 alpha-aminoadipic acid 1579 1048 1451 924 1197 1085 1117 1082 1019 1125 807 666 1029 708 869 624 787 819 1354 370 447 378 602 978 575 244 229 205 213 258 99 114 182 157 146 96 82 194 alloxanoic acid NIST 305 530 651 1137 538 531 406 345 562 306 456 210 145 135 117 728 215 562 118 840 110 113 92 85 110 72 95 108 115 119 101 175 142 108 138 87 69 64 allantoic acid 8279 9346 2124 4795 9347 6208 6483 9846 9750 11710 5813 7946 9397 9661 8228 5670 8999 8247 10714 8996 4983 9813 8701 9727 8690 7954 7387 6337 7937 7245 60807 54752 49635 82506 69672 75935 44226 76355 alanine 142547 163759 88627 118003 146033 120506 269518 100586 104443 90107 51631 82911 53654 67733 42253 50595 38937 46356 27385 53694 277519 310122 301613 290073 249208 326039 260142 226322 431325 250245 8163 8823 9293 14544 6642 13599 6273 12642 adipic acid 395 434 457 455 536 518 376 258 549 364 405 625 281 267 316 279 354 695 275 564 2468 3042 3908 3831 2485 2480 2622 2620 2391 3305 969 1228 1757 632 991 764 853 660 adenosine 186 167 194 200 196 212 195 178 184 142 136 250 202 166 161 193 139 217 126 273 125 148 113 96 115 117 95 131 127 41 521 704 498 720 574 1048 577 502 aconitic acid 118 111 143 127 135 140 65 99 118 107 129 167 122 93 119 49 85 197 61 212 129 88 182 224 137 201 95 166 157 243 6424 10463 14491 7454 12499 20967 8996 11642 abietic acid 4928 4542 462 312 9901 936 182 754 5487 6152 7653 24730 5558 303 31627 5303 121 745 26047 1006 150 132 110 154 261 99 119 126 110 86 80 157 113 135 158 83 67 92 7-methylguanine NIST 185 276 330 265 267 233 289 225 268 294 173 184 273 189 207 299 222 309 137 405 136 94 93 109 132 123 74 61 163 67 618 1136 928 533 1047 1785 1465 1028 5-methyluridine NIST 342 283 346 221 388 392 351 471 341 416 363 496 476 408 329 136 374 450 305 345 95 166 90 72 68 115 57 116 104 123 96 202 123 136 199 74 65 99 5-methoxytryptamine 711 767 396 299 605 325 570 540 504 554 467 826 761 540 1124 248 476 666 957 407 6654 4178 8301 7147 13645 8130 8055 9141 8050 8822 295 169 296 533 415 737 315 435 5-hydroxy-3-indoleacetic acid 258 231 166 135 208 195 143 251 253 168 151 201 194 117 168 149 251 181 273 179 203 275 197 209 136 124 181 242 246 219 1516 2394 1549 2010 1824 3941 2741 2323 5-aminovaleric acid 2220607 2099647 1861276 1979882 1848813 2130898 1273825 2236680 2070086 2067425 1772241 1534844 1689471 1798638 1676336 1440200 1448623 848263 1553201 1320503 209 359 904 763 1662 965 916 1083 2357 1790 44146 27225 15367 77796 123353 50502 88639 118321 4-hydroxyphenylacetic acid 304 302 495 491 277 6346 5455 6538 6060 8003 554 299 266 387 233 5034 2861 2441 2626 6585 169 168 217 210 178 248 384 79 133 176 2022 4405 4047 3133 2893 4362 4620 3484 4-hydroxymandelic acid 2468 119 154 2453 139 270 126 144 687 162 385 123 375 88 135 13564 497 468 118 404 830 131 637 667 624 177 2124 958 341 270 2880 4204 3000 2976 2273 3539 2941 2668 4-hydroxyhippuric acid NIST 109 119 154 139 197 89 109 103 130 96 95 112 86 147 105 83 96 239 47 179 164 119 127 160 112 123 92 131 123 152 2402 4421 3822 218 297 185 191 342 4-hydroxycinnamic acid 1384 1286 1810 1042 1553 1324 1056 1582 1439 1543 803 893 1379 1100 1122 1145 1282 1455 1421 1098 6102 5846 5369 6181 6364 5671 7063 5825 3508 7431 1084 1345 1315 326 316 445 355 335 4-hydroxybutyric acid 59553 130829 29893 164766 65747 19827 58853 39773 136959 22399 38792 18118 4433 11824 2553 59195 43556 31422 1494 162937 871 507 764 942 684 373 614 446 725 672 152 229 206 325 184 187 159 130 4-hydroxybenzoate 2447 1992 1806 1853 1944 2185 1206 2260 2026 2182 1729 1342 1708 1948 1664 1325 1336 660 1604 700 229 287 165 340 248 145 283 171 185 125 8933 12363 8610 1995 1235 1752 653 2252 4-aminobutyric acid 2040 2297 2384 1718 1759 3895 1329 3301 1318 2277 1340 1718 1761 1614 1479 1973 3245 1700 2483 1620 117 86 83 134 110 202 125 86 147 113 131 134 181 280 121 117 64 169 3,6-anhydro-D-galactose 3540 3735 3847 3297 3667 2307 3004 2366 2765 2811 2230 526 2784 2212 2766 1495 2324 1949 2028 2282 348 287 269 402 235 283 142 115 241 278 121 160 235 866 213 334 188 213 3,4-dihydroxyhydrocinnamic acid NIST 4922 3670 874 497 2675 2319 8177 2648 2568 2465 443 1700 424 385 468 890 1216 259 1347 1145 7608 7342 10727 8354 9728 10960 10703 10020 7098 8338 930 2775 1605 67 164 196 305 320 3,4-dihydroxycinnamic acid 586 542 778 818 402 845 571 668 717 551 653 445 437 501 273 506 405 618 515 533 240 124 105 140 103 89 202 114 147 113 272 784 861 251 253 187 377 214 3-phenyllactic acid 553 283 315 402 289 94442 94042 71753 119779 87888 742 1917 1031 2322 548 79033 24806 9859 18189 82358 181 177 190 153 206 2004 1312 1202 1550 1679 301 1410 1138 34204 35179 42771 51189 37857 3-hydroxypropionic acid 26513 31707 9022 41449 16053 5451 16203 13197 35730 6453 12022 5265 2163 4414 1613 15608 12123 9471 1484 38764 3321 2675 3381 3537 3486 3190 2887 2759 3642 2955 328 326 463 408 277 268 231 248 3-hydroxyphenylacetic acid 371 208 252 196 218 189 258 304 193 219 204 130 180 223 159 137 198 193 244 241 91 176 80 138 86 135 110 90 125 148 152 266 191 131 147 232 171 124 3-hydroxybutyric acid 666 588 1335 2726 498 1602 3664 3164 2231 3629 5290 2235 152 2900 389 87 434 8530 6533 2271 35242 7873 18226 25782 13137 14538 13434 128315 9273 82590 763 1070 1131 644 847 665 804 553 3-aminoisobutyric acid 40 131 161 263 149 20 154 114 131 100 68 215 59 44 111 531 131 265 54 96 111 94 267 346 95 429 408 94 299 133 239 264 254 276 204 65 272 339 3-(4-hydroxyphenyl)propionic acid 123018 118267 82898 162809 145928 1272 1010 499 769 931 69587 61635 44189 52624 43707 850 501 769 335 922 3021 3157 2615 2713 2840 161 268 89 195 394 56150 110662 93915 405 484 441 615 276 2,5-dihydroxypyrazine NIST 445 514 612 373 481 394 434 631 479 438 330 327 349 264 267 347 325 544 344 300 235 177 167 188 205 148 259 251 143 242 332 393 231 312 173 261 329 271 2,3-dihydroxybutanoic acid NIST 138 104 91 159 81 136 105 72 126 114 95 149 101 89 112 155 90 205 66 197 234 207 114 242 113 132 102 138 234 288 609 850 868 602 593 476 672 599 2-picolinic acid 599 394 839 738 481 590 345 457 418 476 472 489 441 255 413 509 374 931 215 746 212 265 187 326 204 163 263 180 250 199 239 342 518 211 231 120 199 192 2-monopalmitin 2315 5368 1884 1561 5494 1169 2189 5430 5507 5664 1147 6910 1969 1946 4879 1424 1616 1528 2019 1253 3097 2661 2710 2888 2777 2343 284 2270 709 3282 2734 5022 4613 3486 3178 3939 2290 1940 2-monoolein 4524 8639 9148 5483 6573 2530 15217 6540 8353 6037 11074 5911 4624 7530 11183 6397 4994 5274 5932 7332 1493 969 909 568 1317 392 839 558 926 591 266 506 195 137 512 747 349 186 2-ketoisocaproic acid 2780 2126 3310 2906 2544 2032 3107 2617 2699 1716 2308 2564 1777 2965 1929 2242 2091 4224 1678 58401 4962 3642 4466 4501 4743 4095 4278 4247 4567 4287 43537 68314 67803 46612 44866 75166 55281 70329 2-hydroxyvaleric acid 1605 1897 1338 1228 1440 1660 1765 1408 1952 1315 689 689 479 379 363 772 509 444 303 1270 1716 1429 1490 1335 1818 1193 928 995 1378 1165 4647 6068 11887 3956 4090 3625 6013 3525 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 502 365 644 546 530 421 412 326 498 330 444 393 150 325 651 462 412 490 330 728 370 264 356 353 378 587 454 309 332 467 214 202 254 210 174 195 79 118 2-hydroxyhexanoic acid 2731 2063 2835 3758 4257 6939 4078 4137 3807 3767 2475 1732 1626 981 165 5702 3863 2851 799 2685 206 184 227 117 260 109 276 125 148 154 308 121 147 160 121 152 81 167 2-hydroxyglutaric acid 187 244 144 182 256 161 236 211 139 88 133 178 145 59 63 206 136 309 141 230 566 393 469 510 294 436 216 612 541 601 246 354 326 259 405 241 79 169 2-hydroxybutanoic acid 1395 952 977 1254 1300 2922 1789 2300 2249 1514 569 32641 522 588 565 2420 804 751 689 1170 5523 3930 3357 4913 5147 4352 2904 5655 3952 3204 241 1018 474 263 380 746 161 729 2-deoxytetronic acid 586 866 627 1049 750 501 656 608 698 470 553 471 330 342 79 550 499 502 278 1052 172 489 353 534 438 425 470 402 488 594 3874 6210 5001 4346 4373 4922 4696 7279 1,2-cyclohexanedione 2585 3102 3276 2804 3183 3034 3670 2795 3461 3094 2099 1163 1834 1990 1804 2232 1903 2321 2325 3283 404 458 487 619 765 429 489 450 533 511 4615 5517 5173 2851 2695 3983 3623 3298 1-monostearin 370 236 200 370 451 312 320 237 251 301 260 285 418 319 442 269 349 323 254 240 162 119 91 68 84 129 56 219 198 67 90 137 99 144 146 82 43 113 1-monopalmitin 1690 318 732 427 474 687 1278 438 1655 471 1463 1307 2085 318 2323 687 1261 707 1418 761 851 423 443 382 557 240 648 354 641 512 152 421 229 285 394 623 202 423 1-methyladenosine 514 473 308 517 506 339 308 374 387 222 459 170 367 326 424 281 217 476 201 468 93 172 78 84 108 95 84 119 114 121 217 303 384 103 302 418 355 215 1-kestose 178877 164312 83033 196770 242058 131505 209999 172683 180436 133080 180536 168687 96402 211774 173600 123650 213688 220092 133631 137743 208 266 205 214 254 142 222 114 197 140 889 3880 2077 1565 2274 3247 3095 1969 metabolite_name retention index quantitated m/z BB_id PubChem KEGG Count_Cecal Count_Feces Count_Serum Count_Urine spectrum zymosterol 1088064 129 110304 92746 C05437 30% 30% 0% 0% 85:177.0 89:568.0 91:6448.0 92:1105.0 93:4713.0 94:863.0 95:5377.0 96:483.0 97:679.0 99:214.0 100:60.0 101:496.0 102:96.0 103:474.0 104:244.0 105:5113.0 106:1074.0 107:3871.0 108:677.0 109:2977.0 110:295.0 111:776.0 112:78.0 113:216.0 114:82.0 115:1275.0 116:375.0 117:1731.0 118:596.0 119:5026.0 120:1867.0 121:2893.0 122:375.0 123:1213.0 124:126.0 125:189.0 127:349.0 128:830.0 129:11062.0 130:1669.0 131:2858.0 132:926.0 133:1954.0 134:533.0 135:1341.0 136:190.0 137:639.0 138:120.0 139:78.0 141:441.0 142:446.0 143:2138.0 144:651.0 145:2678.0 146:661.0 147:1776.0 148:321.0 149:686.0 150:90.0 151:154.0 152:134.0 153:101.0 154:94.0 155:507.0 156:230.0 157:1217.0 158:820.0 159:2007.0 160:800.0 161:1261.0 162:193.0 163:641.0 164:83.0 165:341.0 166:83.0 169:462.0 170:174.0 171:797.0 172:312.0 173:947.0 174:183.0 175:473.0 176:98.0 177:78.0 178:90.0 179:179.0 181:123.0 182:94.0 183:221.0 184:93.0 185:414.0 186:107.0 187:297.0 188:101.0 189:372.0 190:55.0 191:145.0 192:88.0 193:139.0 194:126.0 196:92.0 197:268.0 198:102.0 199:483.0 201:291.0 202:53.0 203:283.0 204:91.0 205:101.0 211:389.0 212:234.0 213:780.0 214:226.0 215:316.0 216:73.0 217:256.0 219:129.0 221:33.0 225:141.0 226:97.0 227:215.0 228:169.0 229:97.0 231:122.0 232:47.0 235:44.0 239:160.0 240:52.0 241:129.0 242:33.0 243:218.0 245:385.0 247:24.0 252:65.0 253:1350.0 254:336.0 255:293.0 256:37.0 258:52.0 267:47.0 269:55.0 281:289.0 282:280.0 290:27.0 295:45.0 323:32.0 324:26.0 326:161.0 327:406.0 328:105.0 329:36.0 343:865.0 344:354.0 346:36.0 351:377.0 352:117.0 366:192.0 367:89.0 368:32.0 372:257.0 373:139.0 374:38.0 430:30.0 440:27.0 441:216.0 442:141.0 456:128.0 457:87.0 xylulose NIST 553450 173 31632 439205 C00312 100% 90% 90% 88% 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 xylose 546699 307 231 135191 C00181 100% 90% 70% 88% 85:303.0 86:445.0 87:365.0 88:302.0 89:3272.0 90:311.0 91:175.0 94:67.0 98:180.0 100:981.0 101:1295.0 102:627.0 103:28581.0 104:2349.0 105:2067.0 106:84.0 107:93.0 109:41.0 110:139.0 111:123.0 112:95.0 113:247.0 114:528.0 115:515.0 116:333.0 117:974.0 118:211.0 119:228.0 120:59.0 121:36.0 122:19.0 124:42.0 125:54.0 126:190.0 127:198.0 128:240.0 129:1569.0 130:606.0 131:1210.0 133:3371.0 134:539.0 135:301.0 136:67.0 138:43.0 139:63.0 140:86.0 141:92.0 142:197.0 143:474.0 144:132.0 145:190.0 146:63.0 147:10038.0 148:1511.0 149:963.0 150:98.0 151:65.0 152:51.0 153:17.0 154:61.0 155:89.0 156:55.0 157:101.0 158:242.0 159:64.0 160:1806.0 161:368.0 162:119.0 163:384.0 164:92.0 165:52.0 166:33.0 167:51.0 168:237.0 170:80.0 171:41.0 172:98.0 173:191.0 174:301.0 175:254.0 176:38.0 177:107.0 178:32.0 180:33.0 182:43.0 183:24.0 184:83.0 185:40.0 186:56.0 188:32.0 189:1895.0 190:370.0 191:672.0 192:130.0 193:74.0 194:29.0 195:26.0 196:35.0 197:44.0 198:177.0 200:101.0 201:37.0 202:76.0 203:142.0 204:706.0 205:739.0 206:217.0 207:191.0 208:43.0 212:64.0 215:71.0 216:216.0 217:8693.0 218:1618.0 219:676.0 220:130.0 221:166.0 222:55.0 223:23.0 224:26.0 226:23.0 228:51.0 229:68.0 230:58.0 231:181.0 232:99.0 233:380.0 234:220.0 235:88.0 239:41.0 240:73.0 242:84.0 243:79.0 244:44.0 247:48.0 248:51.0 251:28.0 252:41.0 253:21.0 254:43.0 255:36.0 256:141.0 259:72.0 260:48.0 261:19.0 262:168.0 263:87.0 264:34.0 265:30.0 270:34.0 271:34.0 272:61.0 273:51.0 274:57.0 275:43.0 276:23.0 277:513.0 278:203.0 279:97.0 280:52.0 283:34.0 286:16.0 288:79.0 289:16.0 291:67.0 292:30.0 293:30.0 295:36.0 296:18.0 300:28.0 304:27.0 306:77.0 307:1973.0 308:588.0 309:290.0 310:40.0 311:38.0 312:31.0 313:24.0 318:27.0 319:37.0 320:22.0 322:20.0 325:37.0 328:65.0 330:95.0 331:82.0 332:33.0 333:49.0 335:34.0 336:28.0 338:21.0 339:23.0 340:17.0 341:14.0 343:42.0 344:32.0 346:40.0 347:26.0 348:29.0 349:34.0 352:45.0 353:55.0 354:28.0 355:30.0 356:21.0 357:28.0 358:44.0 359:38.0 360:25.0 361:38.0 362:69.0 364:53.0 365:43.0 366:47.0 368:27.0 369:36.0 370:37.0 371:50.0 372:20.0 374:40.0 375:34.0 376:38.0 379:23.0 380:22.0 382:35.0 384:26.0 385:22.0 386:13.0 387:21.0 389:19.0 390:22.0 394:39.0 395:29.0 396:24.0 397:35.0 400:30.0 401:24.0 402:21.0 403:37.0 404:25.0 406:37.0 407:25.0 408:26.0 409:17.0 410:48.0 414:18.0 416:16.0 422:20.0 426:36.0 433:24.0 434:38.0 435:37.0 437:24.0 440:22.0 441:26.0 445:46.0 447:29.0 449:40.0 451:11.0 452:44.0 453:39.0 454:57.0 455:37.0 456:25.0 457:44.0 458:28.0 459:27.0 461:56.0 462:40.0 463:41.0 466:35.0 468:37.0 470:30.0 471:17.0 473:18.0 477:26.0 478:17.0 480:11.0 481:27.0 482:22.0 484:48.0 486:28.0 487:19.0 491:22.0 492:18.0 494:31.0 497:23.0 499:25.0 xylonic acid 589278 333 3470 6602431 C00502 10% 10% 0% 13% 85:12.0 86:132.0 87:283.0 88:40.0 89:385.0 90:10.0 91:255.0 96:912.0 97:35.0 98:139.0 100:294.0 101:56.0 102:461.0 103:5264.0 104:405.0 105:101.0 107:132.0 108:89.0 113:617.0 114:30.0 116:195.0 117:279.0 118:58.0 120:212.0 123:262.0 124:390.0 126:43.0 127:52.0 128:2.0 129:1391.0 130:484.0 131:451.0 133:860.0 134:67.0 141:97.0 142:150.0 143:807.0 144:742.0 145:116.0 146:875.0 147:4046.0 148:465.0 149:600.0 151:35.0 153:45.0 157:657.0 158:7.0 160:24.0 166:63.0 169:30.0 170:71.0 171:138.0 187:39.0 189:263.0 190:21.0 191:244.0 193:3654.0 194:253.0 197:180.0 198:1283.0 199:167.0 204:57.0 205:41.0 216:3.0 217:3788.0 218:771.0 219:366.0 220:70.0 221:226.0 228:4.0 229:29.0 231:71.0 232:5.0 241:1293.0 242:167.0 243:31.0 245:373.0 266:199.0 267:101.0 268:27.0 277:149.0 278:9.0 280:3.0 292:1508.0 293:365.0 294:191.0 295:197.0 305:81.0 306:37.0 307:458.0 308:150.0 309:40.0 310:135.0 319:138.0 320:21.0 321:15.0 333:1114.0 334:337.0 335:147.0 363:3.0 366:2.0 373:1.0 377:4.0 378:9.0 389:1.0 393:26.0 407:1.0 418:3.0 421:6.0 446:3.0 469:2.0 497:1.0 499:4.0 xylitol 567437 217 5857 6912 C00379 100% 100% 20% 100% 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 xanthurenic acid 795062 406 62287 5699 C02470 0% 0% 0% 50% 86:1400.0 87:496.0 88:139.0 90:47.0 94:10.0 95:76.0 96:123.0 97:336.0 99:914.0 100:992.0 101:68.0 102:514.0 103:715.0 104:174.0 105:343.0 106:49.0 107:59.0 108:122.0 109:75.0 112:69.0 114:294.0 115:1393.0 116:4658.0 118:525.0 119:461.0 120:100.0 121:72.0 122:95.0 123:175.0 124:18.0 127:77.0 128:251.0 130:629.0 133:303.0 134:222.0 135:428.0 136:122.0 137:144.0 138:144.0 140:276.0 141:96.0 142:168.0 143:52.0 144:289.0 146:342.0 150:82.0 151:11.0 152:82.0 153:24.0 154:66.0 155:112.0 156:864.0 157:1036.0 158:602.0 159:968.0 160:618.0 161:460.0 162:224.0 163:48.0 170:178.0 171:233.0 172:364.0 173:505.0 174:2917.0 175:588.0 176:473.0 177:116.0 178:23.0 179:300.0 181:55.0 183:80.0 184:155.0 185:307.0 186:395.0 187:434.0 188:277.0 189:227.0 190:55.0 192:90.0 196:132.0 197:11.0 198:99.0 199:212.0 200:416.0 201:666.0 202:667.0 203:396.0 204:219.0 205:111.0 206:65.0 207:43.0 213:45.0 215:240.0 216:359.0 218:570.0 219:292.0 220:129.0 224:81.0 225:13.0 226:118.0 227:63.0 228:193.0 229:360.0 230:854.0 231:659.0 232:441.0 233:400.0 234:156.0 235:128.0 236:13.0 238:3.0 240:132.0 241:75.0 242:577.0 243:236.0 244:317.0 245:473.0 246:279.0 247:309.0 248:50.0 249:57.0 250:85.0 251:16.0 256:167.0 257:11.0 258:283.0 259:399.0 260:370.0 261:305.0 262:154.0 263:115.0 264:22.0 268:49.0 270:34.0 271:106.0 272:136.0 273:331.0 274:736.0 275:870.0 276:369.0 277:259.0 278:135.0 280:66.0 281:52.0 282:93.0 286:28.0 287:44.0 288:294.0 289:626.0 290:959.0 291:959.0 292:393.0 293:149.0 295:46.0 297:33.0 300:89.0 302:471.0 303:635.0 304:652.0 305:700.0 306:361.0 307:294.0 308:92.0 309:35.0 316:264.0 317:163.0 318:663.0 319:1221.0 320:588.0 321:172.0 323:6.0 331:39.0 332:112.0 333:158.0 334:205.0 335:173.0 336:72.0 337:41.0 338:25.0 339:48.0 345:30.0 346:56.0 347:133.0 348:204.0 349:180.0 350:109.0 351:34.0 352:33.0 353:29.0 360:71.0 361:71.0 363:228.0 364:36.0 365:66.0 366:24.0 367:21.0 372:191.0 373:74.0 374:57.0 375:45.0 376:49.0 377:120.0 378:126.0 379:312.0 380:231.0 382:38.0 386:19.0 388:15.0 390:45.0 391:109.0 392:33.0 393:82.0 400:13.0 403:12.0 404:134.0 405:626.0 406:7318.0 407:13324.0 408:5567.0 409:2307.0 410:664.0 411:247.0 413:34.0 414:21.0 415:24.0 418:16.0 419:10.0 420:367.0 421:709.0 422:452.0 423:166.0 424:68.0 425:22.0 434:11.0 435:11.0 436:11.0 440:13.0 445:13.0 450:9.0 453:7.0 460:4.0 461:3.0 462:10.0 464:9.0 467:72.0 471:81.0 474:10.0 475:12.0 477:123.0 478:79.0 480:22.0 487:20.0 488:10.0 490:18.0 491:9.0 492:12.0 494:12.0 495:14.0 498:10.0 499:18.0 500:13.0 xanthine 701688 353 1669 1188 C00385 100% 100% 0% 38% 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 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88:1560.0 89:1505.0 91:506.0 92:1505.0 94:764.0 95:4144.0 96:5848.0 97:5576.0 98:15495.0 99:393975.0 100:73814.0 101:20186.0 102:4727.0 103:6833.0 104:172.0 105:13750.0 106:1345.0 107:925.0 108:1437.0 109:10645.0 110:283.0 111:5609.0 112:2648.0 113:93747.0 114:5531.0 115:7598.0 116:2368.0 117:12999.0 118:2279.0 119:775.0 120:2223.0 122:686.0 123:297.0 124:2309.0 125:971.0 126:96222.0 127:13714.0 128:5451.0 129:2788.0 130:3939.0 131:33059.0 132:5690.0 133:18339.0 135:366.0 137:864.0 138:343.0 139:1665.0 140:2521.0 141:2370.0 142:2334.0 143:1476.0 144:1706.0 145:304.0 146:1049.0 147:252735.0 148:32857.0 149:14766.0 150:1778.0 151:18.0 152:369.0 153:5915.0 154:824.0 155:695.0 156:3746.0 157:6363.0 158:6364.0 159:1198.0 160:739.0 161:753.0 162:172.0 163:268.0 166:2358.0 167:4506.0 168:1438.0 169:7714.0 170:878.0 171:1030.0 172:1931.0 174:2587.0 175:677.0 176:59.0 178:578.0 180:688.0 181:2139.0 182:1820.0 183:6219.0 185:7086.0 186:25.0 187:1541.0 188:44.0 189:56.0 190:42.0 193:469.0 194:368.0 195:569.0 196:220.0 197:1311.0 198:1059.0 199:1694.0 200:285.0 202:118.0 204:525.0 208:197.0 210:120.0 211:1533.0 212:1996.0 213:1135.0 214:112.0 215:152.0 216:1.0 223:363.0 224:68.0 225:2995.0 226:616.0 227:523.0 230:77.0 232:5.0 239:9407.0 240:2558.0 241:213550.0 242:40343.0 243:15350.0 244:2774.0 245:264.0 246:51.0 247:101.0 248:214.0 251:74.0 253:391.0 254:263.0 255:105159.0 256:84474.0 257:23160.0 258:7429.0 259:1088.0 260:33.0 261:33.0 262:103.0 280:113.0 285:511.0 288:17.0 299:81.0 300:490.0 312:217.0 345:56.0 405:62.0 419:77.0 421:15.0 445:98.0 460:62.0 490:5.0 499:21.0 UDP-glucuronic acid 587601 217 7831 17473 C00167 100% 100% 0% 100% 87:154.0 89:34.0 96:10.0 97:71.0 98:2.0 99:102.0 101:913.0 103:713.0 111:84.0 113:761.0 114:53.0 115:189.0 116:678.0 117:1036.0 118:23.0 120:1.0 124:3.0 128:50.0 129:1720.0 130:197.0 131:702.0 132:269.0 133:1146.0 134:40.0 135:54.0 141:21.0 142:1.0 143:1068.0 144:123.0 145:349.0 146:24.0 147:2345.0 148:317.0 149:145.0 157:154.0 159:13.0 169:322.0 171:136.0 175:127.0 185:29.0 187:46.0 188:4.0 189:865.0 190:477.0 191:220.0 194:1.0 198:8.0 199:1.0 202:2.0 204:1473.0 205:219.0 206:87.0 211:21.0 215:45.0 217:6538.0 218:1478.0 219:700.0 220:18.0 221:72.0 223:4.0 231:197.0 233:67.0 242:1.0 243:29.0 245:29.0 246:100.0 257:12.0 259:222.0 263:26.0 266:1.0 267:1.0 273:8.0 278:1.0 287:29.0 288:6.0 291:63.0 299:9.0 301:9.0 305:529.0 306:651.0 307:140.0 308:82.0 309:7.0 310:1.0 331:33.0 332:4.0 338:2.0 348:10.0 349:20.0 385:4.0 392:220.0 393:57.0 395:6.0 423:5.0 465:1.0 tyrosine 671252 218 16 6057 C00082 100% 100% 100% 88% 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0 tryptophan 780482 202 14 6305 C00078 100% 100% 100% 75% 86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 trans-4-hydroxyproline 484934 140 97 5810 C01157 0% 20% 100% 0% 86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0 tocopherol gamma- 1026121 223 4545 92729 C02483 100% 100% 0% 0% 85:7.0 86:92.0 88:26.0 91:52.0 94:33.0 95:97.0 97:79.0 99:8.0 104:48.0 105:82.0 107:5.0 109:87.0 111:9.0 112:41.0 119:199.0 120:6.0 121:33.0 123:9.0 124:39.0 125:5.0 128:3.0 134:117.0 135:2.0 137:39.0 139:30.0 140:62.0 142:25.0 145:87.0 147:25.0 148:47.0 149:122.0 151:89.0 152:36.0 156:203.0 157:48.0 161:33.0 163:63.0 164:25.0 165:36.0 166:24.0 167:21.0 171:4.0 172:8.0 173:43.0 174:147.0 175:27.0 176:8.0 177:14.0 178:30.0 179:180.0 183:20.0 184:43.0 185:8.0 186:16.0 188:15.0 189:40.0 190:7.0 192:28.0 194:170.0 195:110.0 197:1.0 200:32.0 203:45.0 205:51.0 206:46.0 207:187.0 208:118.0 209:131.0 210:79.0 214:5.0 217:19.0 219:60.0 220:1.0 221:118.0 222:1351.0 223:2422.0 224:724.0 225:157.0 228:34.0 230:30.0 233:23.0 235:7.0 236:18.0 237:94.0 238:11.0 241:4.0 242:27.0 245:14.0 247:35.0 248:12.0 249:5.0 250:37.0 251:32.0 253:7.0 255:12.0 256:29.0 258:5.0 259:11.0 261:86.0 263:255.0 264:12.0 265:25.0 267:21.0 272:6.0 277:20.0 280:7.0 282:99.0 283:9.0 291:8.0 294:15.0 295:27.0 296:18.0 303:10.0 304:6.0 308:4.0 309:44.0 316:5.0 321:15.0 325:38.0 327:56.0 349:2.0 354:8.0 355:23.0 356:23.0 359:15.0 366:10.0 368:6.0 369:31.0 374:34.0 376:13.0 380:5.0 387:2.0 388:22.0 392:13.0 395:16.0 396:7.0 399:5.0 401:22.0 403:9.0 416:23.0 418:16.0 419:3.0 421:27.0 425:13.0 429:14.0 434:19.0 437:1.0 441:4.0 459:23.0 461:25.0 465:1.0 467:3.0 468:8.0 472:8.0 474:5.0 475:3.0 479:1.0 486:11.0 487:31.0 488:682.0 489:512.0 490:156.0 491:54.0 tocopherol delta- NIST 997765 208 105385 92094 C14151 100% 80% 0% 0% 85:45.0 87:79.0 90:67.0 91:816.0 93:148.0 95:320.0 97:560.0 98:80.0 102:47.0 105:364.0 107:175.0 108:92.0 109:305.0 111:200.0 115:140.0 116:110.0 117:258.0 118:63.0 119:135.0 120:77.0 121:212.0 123:148.0 128:77.0 131:335.0 132:57.0 134:84.0 135:258.0 136:43.0 137:226.0 140:24.0 141:83.0 144:82.0 145:135.0 146:54.0 147:394.0 149:309.0 151:240.0 152:62.0 159:67.0 161:169.0 163:177.0 164:44.0 165:551.0 169:80.0 175:134.0 177:219.0 178:67.0 179:291.0 180:323.0 181:236.0 187:51.0 191:236.0 192:63.0 193:665.0 194:98.0 195:600.0 196:181.0 205:281.0 206:114.0 207:710.0 208:8670.0 209:7163.0 210:3442.0 211:545.0 212:135.0 218:200.0 221:225.0 222:280.0 223:196.0 229:39.0 230:88.0 231:40.0 233:133.0 234:138.0 235:254.0 247:111.0 248:29.0 249:1979.0 250:293.0 263:86.0 271:124.0 272:58.0 273:37.0 280:56.0 281:44.0 298:15.0 304:40.0 317:26.0 318:40.0 319:57.0 321:27.0 354:16.0 357:22.0 374:28.0 382:26.0 389:49.0 433:41.0 452:24.0 464:17.0 468:23.0 473:264.0 474:2030.0 475:1279.0 476:397.0 477:112.0 tocopherol beta NIST 1022815 223 42194 8989 C14152 40% 40% 0% 0% 85:68.0 93:9.0 95:72.0 97:57.0 101:38.0 107:36.0 111:19.0 123:55.0 127:63.0 129:202.0 130:38.0 136:55.0 142:24.0 143:39.0 145:98.0 152:6.0 153:2.0 155:35.0 159:62.0 164:8.0 165:77.0 166:38.0 167:38.0 175:69.0 176:70.0 177:140.0 179:134.0 180:79.0 181:32.0 183:18.0 186:9.0 188:18.0 189:66.0 192:33.0 193:427.0 194:381.0 195:216.0 196:45.0 198:15.0 203:20.0 204:10.0 205:59.0 206:20.0 207:797.0 208:341.0 209:512.0 210:90.0 212:79.0 213:29.0 216:17.0 218:4.0 219:45.0 220:36.0 222:2661.0 223:1938.0 224:457.0 225:97.0 226:22.0 232:10.0 233:31.0 235:109.0 236:9.0 237:64.0 239:27.0 242:41.0 243:18.0 248:28.0 249:126.0 250:14.0 251:38.0 253:159.0 256:2.0 260:1.0 261:30.0 263:365.0 264:43.0 265:57.0 269:28.0 271:6.0 277:38.0 281:333.0 282:142.0 283:152.0 286:2.0 297:4.0 300:11.0 309:176.0 310:63.0 311:17.0 313:27.0 314:41.0 315:4.0 316:6.0 317:15.0 318:6.0 324:12.0 326:25.0 327:31.0 328:44.0 329:7.0 332:10.0 333:10.0 339:27.0 340:21.0 341:240.0 343:72.0 344:51.0 345:16.0 347:13.0 353:15.0 355:155.0 356:107.0 357:12.0 358:10.0 360:14.0 362:6.0 366:16.0 370:7.0 371:42.0 373:5.0 376:4.0 380:7.0 382:6.0 385:2.0 388:2.0 391:10.0 393:11.0 394:3.0 397:10.0 401:35.0 402:41.0 404:15.0 415:29.0 416:40.0 431:27.0 432:12.0 445:14.0 447:49.0 450:9.0 451:9.0 455:11.0 457:9.0 459:80.0 461:5.0 462:10.0 469:4.0 475:61.0 476:41.0 477:36.0 478:15.0 484:7.0 487:32.0 488:746.0 489:506.0 490:278.0 491:94.0 492:30.0 493:8.0 494:17.0 tocopherol alpha- 1067809 237 100 638015 C00376 100% 90% 100% 0% 85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0 tocopherol acetate 1081080 164 160771 86472 C13202 90% 100% 0% 0% 89:71.0 91:1411.0 92:386.0 93:665.0 95:815.0 97:275.0 104:61.0 105:342.0 107:808.0 109:904.0 115:347.0 116:198.0 117:403.0 118:97.0 119:284.0 120:75.0 121:2779.0 122:325.0 125:234.0 127:250.0 128:171.0 133:448.0 135:1064.0 136:1879.0 137:1620.0 138:236.0 144:113.0 145:149.0 149:1294.0 150:232.0 151:355.0 152:376.0 160:102.0 161:519.0 163:212.0 164:9909.0 165:24472.0 166:2931.0 167:258.0 173:237.0 175:436.0 176:335.0 177:916.0 178:263.0 187:298.0 189:541.0 190:453.0 191:595.0 203:431.0 204:135.0 205:2514.0 206:308.0 207:3873.0 208:744.0 209:163.0 217:80.0 219:147.0 231:35.0 247:413.0 272:21.0 288:116.0 289:52.0 294:25.0 297:37.0 317:44.0 325:37.0 331:38.0 365:24.0 429:425.0 430:6144.0 431:3148.0 432:804.0 433:229.0 472:461.0 473:224.0 474:53.0 481:43.0 thymine 420133 255 1692 1135 C00178 100% 70% 0% 38% 85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0 threonine 408777 218 171298 6288 C00188 100% 100% 100% 75% 85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0 threonic acid 497572 292 172 5460407 C01620 100% 100% 100% 100% 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 threitol 467595 217 770 169019 C16884 100% 90% 20% 100% 85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0 taurine 556690 326 411 1123 C00245 40% 70% 100% 75% 86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0 sulfuric acid 285430 227 34004 1118 C00059 90% 10% 10% 63% 85:113.0 86:108.0 87:538.0 88:428.0 89:662.0 90:262.0 91:229.0 93:667.0 94:9.0 95:255.0 98:3.0 100:287.0 101:197.0 102:367.0 103:2198.0 104:347.0 105:612.0 106:734.0 107:554.0 108:204.0 110:148.0 112:2.0 113:165.0 114:3.0 115:2294.0 116:255.0 117:2.0 118:319.0 119:287.0 120:103.0 121:115.0 122:65.0 123:159.0 128:142.0 129:20.0 131:4741.0 132:195.0 133:2156.0 134:448.0 135:543.0 136:136.0 139:1124.0 140:57.0 143:34.0 146:121.0 147:122505.0 148:16550.0 149:8103.0 150:836.0 151:343.0 152:68.0 153:84.0 154:99.0 155:29.0 156:45.0 157:22.0 158:55.0 159:70.0 160:213.0 161:76.0 162:65.0 167:6.0 170:11.0 172:60.0 176:3.0 185:352.0 186:39.0 188:59.0 195:46.0 199:340.0 200:29.0 206:3.0 207:2.0 209:1.0 211:104.0 221:3.0 225:3.0 227:19919.0 228:3386.0 229:2461.0 230:313.0 231:26.0 232:28.0 233:50.0 234:1.0 242:19.0 246:9.0 247:1.0 248:1.0 249:36.0 250:19.0 251:31.0 253:61.0 260:21.0 264:16.0 265:54.0 266:16.0 267:51.0 269:32.0 271:5.0 272:1.0 273:2.0 275:14.0 279:2.0 281:1463.0 282:460.0 283:129.0 284:2.0 285:427.0 286:134.0 287:85.0 290:23.0 294:18.0 296:15.0 298:6.0 309:32.0 315:1.0 325:18.0 328:6.0 343:8.0 349:7.0 352:5.0 361:1.0 363:27.0 365:8.0 369:5.0 370:1.0 373:82.0 376:3.0 379:9.0 381:10.0 389:5.0 402:20.0 407:18.0 435:20.0 440:14.0 442:14.0 447:13.0 453:12.0 459:16.0 460:15.0 471:2.0 477:12.0 487:33.0 491:14.0 494:20.0 497:1.0 sucrose 912704 271 16661 5988 C00089 100% 90% 100% 88% 85:23797.0 86:3499.0 87:23892.0 88:12950.0 89:58321.0 90:5727.0 91:5072.0 92:769.0 93:1945.0 94:1780.0 95:5674.0 96:847.0 97:15080.0 98:3953.0 99:26594.0 100:3626.0 101:68237.0 102:31677.0 103:932335.0 104:85404.0 105:39516.0 106:2237.0 107:1067.0 108:731.0 109:55123.0 110:3888.0 111:24964.0 112:3934.0 113:41505.0 114:9666.0 115:31782.0 116:33587.0 117:219840.0 118:23267.0 119:27738.0 120:2710.0 121:2031.0 122:380.0 123:1459.0 124:716.0 125:8296.0 126:2569.0 127:25628.0 128:7347.0 129:710832.0 130:89620.0 131:138755.0 132:20640.0 133:213288.0 134:29155.0 135:21690.0 136:2273.0 137:2395.0 138:786.0 139:21945.0 140:6962.0 141:31899.0 142:26453.0 143:123116.0 144:16924.0 145:31616.0 146:5593.0 147:1058563.0 148:157850.0 149:138735.0 150:16646.0 151:15340.0 152:2733.0 153:25562.0 154:7366.0 155:104317.0 156:19273.0 157:129808.0 158:17821.0 159:20063.0 160:3242.0 161:11723.0 162:2649.0 163:22856.0 164:4063.0 165:2353.0 166:1826.0 167:8494.0 168:2383.0 169:634829.0 170:90186.0 171:52759.0 172:6909.0 173:23557.0 174:4652.0 175:20559.0 176:3908.0 177:23903.0 178:4283.0 179:2589.0 180:826.0 181:12530.0 182:4128.0 183:39931.0 184:6177.0 185:12383.0 186:2413.0 187:8333.0 188:1966.0 189:135347.0 190:30406.0 191:187704.0 192:33791.0 193:14053.0 194:1674.0 195:1670.0 196:890.0 197:3077.0 198:1161.0 199:19141.0 200:3345.0 201:12806.0 202:5942.0 203:45282.0 204:100026.0 205:77651.0 206:19439.0 207:9923.0 208:2062.0 209:1406.0 210:486.0 211:2599.0 212:1049.0 213:2795.0 214:1224.0 215:35694.0 216:10466.0 217:872071.0 218:202783.0 219:94358.0 220:16590.0 221:38981.0 222:8685.0 223:5638.0 224:1246.0 225:1441.0 226:556.0 227:15491.0 228:4548.0 229:51636.0 230:61719.0 231:50738.0 232:15890.0 233:18837.0 234:5965.0 235:2466.0 236:835.0 237:936.0 238:467.0 239:3887.0 240:1234.0 241:14253.0 242:5497.0 243:205624.0 244:50556.0 245:56145.0 246:14398.0 247:17879.0 248:4288.0 249:2331.0 250:957.0 251:496.0 252:628.0 253:204.0 254:880.0 255:9833.0 256:4831.0 257:60204.0 258:15270.0 259:24508.0 260:5873.0 261:3098.0 262:1346.0 263:3862.0 264:1564.0 265:4763.0 266:1513.0 267:478.0 268:229.0 269:1178.0 270:2594.0 271:238849.0 272:59367.0 273:38129.0 274:7669.0 275:5043.0 276:1501.0 277:4020.0 278:2748.0 279:2422.0 280:1090.0 282:11.0 283:309.0 284:1481.0 285:1096.0 286:581.0 287:1577.0 288:1558.0 289:5102.0 290:2015.0 291:23688.0 292:7974.0 293:8360.0 294:2612.0 295:1016.0 296:519.0 297:678.0 298:392.0 299:442.0 300:223.0 301:764.0 302:587.0 303:6735.0 304:5087.0 305:22392.0 306:10497.0 307:5805.0 308:1944.0 309:881.0 310:932.0 311:663.0 312:326.0 313:393.0 314:275.0 315:768.0 316:668.0 317:10395.0 318:5884.0 319:66890.0 320:27280.0 321:12262.0 322:3448.0 323:1101.0 324:505.0 325:324.0 326:203.0 328:51.0 329:541.0 330:954.0 331:30546.0 332:13437.0 333:8124.0 334:2963.0 335:1661.0 336:661.0 337:567.0 338:264.0 339:115.0 340:58.0 343:181.0 344:464.0 345:9713.0 346:4312.0 347:7434.0 348:3105.0 349:2243.0 350:629.0 351:341.0 352:142.0 353:170.0 354:118.0 355:47.0 356:110.0 357:7.0 358:189.0 359:1360.0 360:20274.0 361:932605.0 362:306548.0 363:152119.0 364:36060.0 365:11193.0 366:2530.0 367:842.0 368:352.0 369:213.0 370:172.0 371:185.0 372:178.0 373:1504.0 374:1299.0 375:546.0 376:300.0 377:1263.0 378:1230.0 379:1101.0 380:570.0 381:555.0 382:218.0 383:182.0 384:138.0 385:152.0 386:200.0 387:123.0 388:185.0 389:154.0 390:32.0 391:358.0 392:226.0 393:545.0 394:264.0 395:309.0 396:332.0 397:343.0 398:355.0 399:402.0 400:491.0 401:308.0 402:451.0 403:450.0 404:554.0 405:962.0 406:808.0 407:688.0 408:487.0 409:458.0 410:326.0 411:400.0 412:268.0 413:406.0 414:334.0 415:5.0 416:160.0 417:380.0 418:425.0 419:534.0 420:554.0 421:762.0 422:576.0 423:490.0 424:386.0 425:328.0 426:329.0 427:367.0 428:217.0 429:57.0 430:4.0 431:126.0 432:137.0 433:502.0 434:539.0 435:5099.0 436:9801.0 437:108866.0 438:52513.0 439:28274.0 440:8717.0 441:2505.0 442:490.0 443:107.0 444:7.0 449:639.0 450:8775.0 451:52977.0 452:25331.0 453:12960.0 454:4109.0 455:1041.0 456:228.0 457:73.0 458:16.0 459:10.0 460:18.0 462:31.0 463:1411.0 464:1235.0 465:687.0 466:387.0 467:879.0 468:380.0 469:159.0 477:38.0 478:36.0 479:59.0 480:36.0 481:422.0 482:170.0 489:40.0 490:1.0 492:1.0 succinic acid 370608 247 161 1110 C00042 100% 100% 100% 75% 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 succinate semialdehyde 297024 113 2226 1112 C00232 100% 80% 0% 0% 85:2046.0 86:2010.0 87:22.0 88:95.0 89:5734.0 90:577.0 91:1301.0 92:70.0 93:34.0 94:24.0 98:185.0 101:46.0 102:183.0 106:28.0 107:138.0 108:6.0 110:60.0 111:43.0 112:4.0 113:6334.0 114:548.0 115:18.0 116:75.0 117:16.0 118:87.0 119:38.0 120:7.0 127:42.0 128:91.0 129:228.0 130:177.0 131:240.0 132:11.0 135:1.0 137:5.0 139:8.0 142:46.0 143:20.0 145:269.0 147:30.0 149:101.0 152:8.0 154:42.0 155:2.0 156:2626.0 157:577.0 158:158.0 160:108.0 161:4.0 162:12.0 171:6.0 172:14.0 178:4.0 185:47.0 186:8.0 188:33.0 189:11.0 190:8.0 197:5.0 198:2.0 203:18.0 204:85.0 207:10.0 208:3.0 213:11.0 221:11.0 223:3.0 243:14.0 249:20.0 250:1.0 251:1.0 305:4.0 331:28.0 333:14.0 334:5.0 348:14.0 392:12.0 397:17.0 423:25.0 436:12.0 443:9.0 471:9.0 473:18.0 489:1.0 stigmasterol 1110837 255 17956 5280794 C05442 100% 80% 0% 0% 85:1045.0 88:11.0 89:386.0 90:45.0 91:10113.0 92:1372.0 93:8935.0 94:1740.0 95:7966.0 96:1310.0 97:5367.0 98:509.0 99:196.0 101:403.0 102:1.0 103:473.0 104:300.0 105:8811.0 106:1496.0 107:6257.0 108:1097.0 109:3462.0 110:645.0 111:557.0 112:82.0 113:71.0 114:20.0 115:1182.0 116:532.0 117:3012.0 118:656.0 119:6574.0 120:2431.0 121:3481.0 122:703.0 123:1582.0 124:260.0 127:147.0 128:985.0 129:17828.0 130:2216.0 131:4117.0 132:1271.0 133:5866.0 134:907.0 135:1584.0 136:118.0 137:660.0 138:182.0 139:1801.0 140:119.0 141:552.0 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148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 salicylic acid 480699 267 3063 338 C00805 0% 0% 50% 0% 85:285.0 86:220.0 87:2.0 89:1006.0 90:498.0 91:4530.0 92:934.0 93:295.0 94:14.0 95:336.0 96:295.0 98:121.0 99:41.0 100:8.0 102:149.0 103:549.0 104:235.0 105:892.0 106:168.0 107:90.0 108:111.0 109:204.0 111:75.0 112:87.0 115:867.0 116:172.0 117:148.0 118:237.0 119:617.0 120:447.0 121:352.0 122:47.0 123:228.0 124:84.0 126:602.0 128:74.0 129:64.0 130:169.0 131:828.0 132:86.0 133:2119.0 134:461.0 135:4118.0 136:605.0 137:444.0 138:55.0 140:34.0 141:2.0 145:163.0 146:22.0 147:2097.0 148:263.0 149:4505.0 150:808.0 151:1401.0 152:197.0 153:264.0 157:62.0 159:20.0 160:65.0 161:275.0 163:175.0 164:30.0 165:43.0 166:41.0 167:112.0 168:44.0 169:11.0 173:31.0 175:870.0 176:149.0 177:480.0 178:19.0 179:564.0 180:48.0 181:542.0 182:141.0 183:78.0 187:32.0 188:164.0 189:30.0 191:76.0 192:64.0 193:1966.0 194:390.0 195:486.0 196:112.0 198:19.0 200:88.0 202:58.0 204:46.0 205:31.0 207:209.0 208:70.0 209:3738.0 210:801.0 211:423.0 212:142.0 213:41.0 218:66.0 221:201.0 222:28.0 223:60.0 224:64.0 225:197.0 227:52.0 228:32.0 231:39.0 233:282.0 234:29.0 235:159.0 237:72.0 243:11.0 244:25.0 246:41.0 247:55.0 248:3.0 249:1053.0 250:425.0 251:196.0 252:56.0 253:48.0 255:31.0 258:16.0 260:20.0 261:71.0 262:65.0 263:31.0 264:70.0 265:249.0 266:61.0 267:15469.0 268:3535.0 269:1386.0 270:228.0 271:38.0 272:24.0 273:39.0 274:1.0 275:20.0 277:31.0 280:48.0 281:22.0 284:17.0 288:2.0 292:23.0 294:6.0 296:39.0 298:47.0 301:35.0 302:1.0 303:6.0 305:86.0 306:32.0 309:21.0 310:66.0 311:17.0 312:35.0 313:6.0 314:41.0 316:33.0 319:51.0 320:6.0 321:13.0 322:28.0 323:6.0 324:16.0 326:79.0 330:17.0 332:39.0 333:11.0 337:24.0 339:21.0 340:18.0 345:8.0 347:4.0 352:27.0 354:8.0 355:42.0 358:29.0 359:19.0 360:14.0 361:53.0 363:43.0 365:12.0 367:29.0 371:18.0 372:17.0 374:19.0 375:44.0 382:31.0 383:4.0 385:19.0 386:8.0 390:4.0 392:21.0 396:40.0 397:3.0 398:26.0 399:13.0 401:21.0 402:5.0 403:28.0 404:6.0 405:21.0 406:23.0 407:8.0 408:35.0 410:107.0 412:40.0 413:34.0 415:29.0 417:13.0 418:34.0 419:11.0 420:32.0 421:19.0 422:17.0 423:7.0 424:22.0 425:32.0 430:97.0 433:89.0 435:76.0 437:15.0 438:53.0 440:84.0 441:13.0 443:8.0 444:58.0 446:31.0 447:6.0 448:25.0 449:47.0 450:65.0 453:32.0 455:35.0 457:14.0 459:21.0 460:13.0 461:4.0 463:52.0 464:32.0 465:20.0 466:1.0 469:55.0 470:47.0 471:48.0 474:19.0 476:21.0 477:16.0 479:3.0 481:37.0 482:17.0 483:39.0 484:34.0 486:41.0 488:24.0 493:46.0 494:6.0 498:32.0 499:55.0 salicylaldehyde 406586 193 31381 6998 C06202 30% 10% 0% 0% 87:65.0 88:27.0 91:2744.0 92:52.0 93:36.0 96:138.0 106:52.0 116:33.0 119:4401.0 120:166.0 121:90.0 122:22.0 131:176.0 147:3598.0 148:313.0 149:2954.0 150:336.0 161:43.0 163:81.0 165:50.0 177:40.0 191:84.0 193:3524.0 194:513.0 195:154.0 207:198.0 208:407.0 215:48.0 221:2397.0 222:521.0 223:306.0 224:98.0 225:11.0 249:78.0 251:65.0 254:26.0 255:54.0 264:27.0 267:587.0 268:77.0 269:124.0 281:629.0 282:178.0 285:48.0 286:39.0 287:33.0 290:32.0 295:60.0 297:26.0 302:9.0 303:28.0 305:52.0 306:11.0 318:57.0 323:37.0 340:28.0 341:52.0 346:51.0 353:49.0 355:269.0 356:26.0 357:65.0 360:32.0 367:35.0 370:34.0 383:42.0 384:46.0 386:30.0 388:49.0 392:63.0 411:11.0 418:7.0 429:30.0 433:43.0 442:49.0 448:31.0 463:30.0 465:18.0 491:12.0 saccharic acid 699211 333 11214 33037 C00818 30% 0% 50% 63% 85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 272:50.0 273:98.0 274:14.0 275:29.0 276:38.0 277:842.0 278:211.0 279:96.0 280:2.0 282:78.0 285:21.0 287:6.0 288:3.0 291:300.0 292:3043.0 293:825.0 294:462.0 295:47.0 300:2.0 304:31.0 305:1342.0 306:460.0 307:289.0 308:56.0 313:131.0 314:8.0 315:54.0 318:13.0 319:163.0 320:67.0 321:108.0 323:35.0 324:1.0 325:5.0 326:13.0 330:11.0 331:20.0 332:148.0 333:7260.0 334:2452.0 335:1196.0 336:220.0 337:32.0 338:1.0 342:134.0 343:16.0 345:219.0 346:57.0 347:24.0 353:14.0 354:30.0 356:31.0 357:5.0 358:38.0 359:37.0 360:19.0 367:7.0 370:42.0 371:36.0 373:358.0 374:113.0 375:90.0 376:6.0 377:14.0 379:65.0 380:40.0 392:11.0 393:334.0 394:58.0 395:41.0 404:12.0 407:2.0 408:23.0 411:87.0 416:36.0 419:206.0 420:34.0 423:301.0 424:157.0 425:112.0 426:5.0 431:11.0 435:177.0 436:26.0 437:5.0 444:186.0 445:129.0 446:53.0 447:162.0 448:83.0 449:81.0 459:92.0 461:5.0 463:20.0 465:3.0 475:10.0 495:18.0 ribose 553078 217 125857 5779 C00121 100% 100% 100% 100% 86:256.0 88:77.0 89:2341.0 90:204.0 100:1244.0 102:397.0 103:25101.0 104:1858.0 105:1542.0 106:124.0 108:202.0 114:250.0 115:266.0 116:1750.0 117:824.0 118:141.0 119:131.0 125:92.0 128:189.0 130:320.0 131:658.0 132:835.0 133:1894.0 134:477.0 136:515.0 137:128.0 139:82.0 140:98.0 141:460.0 145:269.0 146:79.0 147:4568.0 148:451.0 153:48.0 158:165.0 159:162.0 160:1561.0 161:254.0 162:96.0 163:46.0 164:51.0 165:34.0 168:56.0 172:155.0 174:132.0 175:76.0 178:50.0 188:322.0 189:2784.0 190:337.0 191:329.0 193:31.0 198:97.0 200:81.0 201:83.0 202:59.0 207:64.0 216:158.0 218:175.0 219:158.0 221:60.0 231:435.0 232:126.0 233:441.0 234:43.0 235:30.0 258:124.0 259:40.0 262:186.0 272:44.0 274:83.0 277:453.0 278:157.0 279:84.0 287:21.0 291:71.0 303:22.0 305:53.0 306:60.0 307:2269.0 308:661.0 309:268.0 310:43.0 333:39.0 334:104.0 362:40.0 424:16.0 432:16.0 ribonic acid 597646 292 84543 5460677 C01685 90% 100% 90% 100% 86:34.0 87:189.0 88:350.0 89:1206.0 93:89.0 97:163.0 99:271.0 101:1055.0 102:1149.0 103:14449.0 104:1343.0 105:510.0 111:142.0 113:391.0 114:65.0 115:244.0 116:292.0 117:4183.0 118:357.0 119:78.0 125:85.0 129:1808.0 130:1437.0 131:1358.0 132:316.0 133:4108.0 134:646.0 135:379.0 141:281.0 142:49.0 143:1809.0 144:219.0 145:92.0 147:15767.0 148:2552.0 149:1820.0 150:145.0 151:61.0 157:484.0 159:32.0 161:10.0 163:23.0 169:25.0 170:30.0 173:26.0 175:356.0 176:76.0 177:116.0 178:27.0 185:120.0 187:38.0 189:2428.0 190:352.0 191:906.0 192:80.0 193:89.0 194:28.0 198:15.0 201:107.0 203:52.0 204:1478.0 205:1536.0 206:430.0 207:527.0 208:79.0 209:67.0 213:47.0 214:37.0 215:139.0 216:37.0 217:6180.0 218:1237.0 219:846.0 220:195.0 221:756.0 222:185.0 223:103.0 224:26.0 229:102.0 230:37.0 231:118.0 232:57.0 233:49.0 245:11.0 246:35.0 252:17.0 257:359.0 258:107.0 259:19.0 262:13.0 263:31.0 266:90.0 267:31.0 276:8.0 277:441.0 278:178.0 279:107.0 280:13.0 289:32.0 290:12.0 291:188.0 292:4938.0 293:1422.0 294:700.0 295:175.0 296:14.0 303:73.0 305:792.0 306:277.0 307:714.0 308:242.0 309:84.0 317:13.0 319:63.0 320:41.0 331:186.0 332:87.0 333:1015.0 334:203.0 335:172.0 348:36.0 349:17.0 379:32.0 380:6.0 393:47.0 394:7.0 421:17.0 422:28.0 424:39.0 470:24.0 ribitol 575497 217 7362 827 C00474 100% 100% 70% 100% 85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0 raffinose 1120886 361 3190 439242 C00492 100% 100% 90% 100% 85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 293:16.0 294:7.0 305:51.0 313:9.0 317:6.0 319:155.0 320:74.0 322:1.0 325:10.0 327:112.0 331:56.0 333:31.0 341:47.0 345:9.0 355:13.0 361:3329.0 362:1057.0 363:522.0 364:42.0 433:5.0 437:412.0 438:132.0 439:69.0 451:206.0 452:56.0 453:36.0 489:9.0 quinic acid 632897 345 16691 6508 C00296 90% 90% 0% 100% 85:2409.0 86:555.0 87:2017.0 88:587.0 89:1610.0 90:40.0 91:3677.0 92:677.0 93:3206.0 94:756.0 95:2018.0 96:319.0 97:1896.0 98:778.0 99:3313.0 100:594.0 101:8629.0 102:1689.0 103:10852.0 104:1036.0 105:3199.0 106:542.0 107:799.0 108:50.0 109:1347.0 110:285.0 111:2354.0 112:514.0 113:2216.0 114:444.0 115:14476.0 116:5495.0 117:9742.0 118:1360.0 119:4015.0 120:771.0 121:1528.0 122:198.0 123:731.0 124:191.0 125:1343.0 126:441.0 127:1924.0 128:861.0 129:10956.0 130:1665.0 131:16726.0 132:3207.0 133:35806.0 134:5042.0 135:3644.0 136:456.0 137:597.0 138:168.0 139:1102.0 140:632.0 141:10269.0 142:2478.0 143:11295.0 144:1347.0 145:2008.0 146:595.0 147:141819.0 148:22093.0 149:17023.0 150:1869.0 151:4493.0 152:641.0 153:1092.0 154:430.0 155:3250.0 156:1568.0 157:2161.0 158:209.0 159:1125.0 160:144.0 161:1606.0 162:356.0 163:1006.0 164:192.0 165:832.0 166:930.0 167:5900.0 168:984.0 169:5676.0 170:825.0 171:977.0 172:393.0 173:1208.0 174:263.0 175:2244.0 176:444.0 177:1833.0 178:303.0 179:428.0 180:205.0 181:1359.0 182:525.0 183:8038.0 184:1316.0 185:980.0 186:136.0 187:466.0 188:213.0 189:6884.0 190:3072.0 191:24887.0 192:4571.0 193:5733.0 194:899.0 195:1256.0 196:230.0 197:262.0 198:25.0 199:310.0 200:278.0 201:1851.0 202:1143.0 203:3717.0 204:20632.0 205:6316.0 206:2027.0 207:3741.0 208:818.0 209:652.0 210:257.0 211:698.0 212:99.0 213:274.0 214:81.0 215:5833.0 216:2379.0 217:6544.0 218:1325.0 219:618.0 220:320.0 221:5181.0 222:1174.0 223:1555.0 224:373.0 225:880.0 226:217.0 227:283.0 228:91.0 229:1364.0 230:1269.0 231:2362.0 232:554.0 233:235.0 234:73.0 235:62.0 237:121.0 238:84.0 239:10704.0 240:2961.0 241:1835.0 242:972.0 243:4384.0 244:4262.0 245:1601.0 246:514.0 247:202.0 248:101.0 249:101.0 250:121.0 251:250.0 252:45.0 253:161.0 254:743.0 255:62770.0 256:15214.0 257:10174.0 258:2187.0 259:1178.0 260:244.0 261:142.0 262:81.0 263:119.0 264:86.0 265:453.0 266:143.0 267:2012.0 268:360.0 269:357.0 270:57.0 271:123.0 272:159.0 273:540.0 274:198.0 275:138.0 276:48.0 277:38.0 278:487.0 279:232.0 280:79.0 282:539.0 283:2358.0 284:768.0 285:927.0 286:296.0 287:102.0 288:34.0 289:536.0 290:196.0 291:856.0 292:467.0 293:179.0 294:99.0 295:10.0 297:60.0 298:54.0 299:253.0 300:118.0 301:65.0 302:84.0 303:166.0 304:187.0 305:1709.0 306:553.0 307:326.0 308:142.0 309:63.0 310:35.0 311:62.0 312:56.0 313:2695.0 314:862.0 315:479.0 316:183.0 317:172.0 318:369.0 319:218.0 320:519.0 321:237.0 322:85.0 323:63.0 324:30.0 325:12.0 327:30.0 328:80.0 329:2421.0 330:803.0 331:1906.0 332:721.0 333:1822.0 334:6026.0 335:1977.0 336:786.0 337:189.0 338:11.0 340:18.0 341:100.0 342:18.0 343:470.0 344:2002.0 345:78996.0 346:28042.0 347:12956.0 348:3341.0 349:692.0 350:168.0 351:44.0 352:15.0 353:11.0 354:3.0 355:70.0 356:104.0 357:1089.0 358:393.0 359:243.0 360:56.0 362:38.0 363:4.0 366:35.0 369:43.0 371:123.0 372:3806.0 373:1601.0 374:663.0 375:306.0 376:63.0 379:10.0 380:6.0 381:18.0 382:25.0 383:3.0 384:47.0 385:28.0 386:11.0 391:19.0 397:12.0 398:1.0 400:8.0 402:2.0 403:8.0 405:43.0 406:13.0 408:10.0 411:1.0 415:4.0 418:129.0 419:3383.0 420:1557.0 421:883.0 422:240.0 423:45.0 425:5.0 433:72.0 434:200.0 435:2721.0 436:1443.0 437:583.0 438:283.0 439:73.0 440:3.0 447:435.0 448:181.0 449:133.0 450:38.0 452:21.0 455:3.0 460:3.0 461:6.0 462:536.0 463:264.0 464:98.0 465:23.0 466:13.0 472:5.0 476:7.0 482:4.0 483:47.0 484:10.0 485:3.0 499:2.0 pyruvic acid 211668 174 583 1060 C00022 50% 30% 90% 100% 86:1271.0 87:3393.0 88:4939.0 89:36864.0 90:3575.0 91:1545.0 99:11670.0 100:9133.0 101:3760.0 102:2314.0 111:260.0 112:118.0 114:1389.0 115:16515.0 116:2607.0 117:44546.0 118:6205.0 119:2711.0 128:303.0 129:840.0 131:2446.0 133:6730.0 143:730.0 144:225.0 145:87.0 149:5066.0 150:761.0 154:28.0 157:97.0 158:2571.0 159:990.0 160:146.0 168:28.0 169:66.0 174:40280.0 175:5050.0 176:1835.0 181:83.0 182:28.0 183:36.0 185:216.0 189:703.0 190:4602.0 191:8324.0 192:1498.0 193:703.0 195:107.0 197:23.0 202:42.0 210:15.0 213:58.0 219:1694.0 220:469.0 232:35.0 236:42.0 237:32.0 238:50.0 243:29.0 245:46.0 246:32.0 253:39.0 257:38.0 278:34.0 284:30.0 285:38.0 287:51.0 316:32.0 319:42.0 324:44.0 325:44.0 326:34.0 331:12.0 332:16.0 336:45.0 343:19.0 345:11.0 346:22.0 347:29.0 349:36.0 359:15.0 362:46.0 371:52.0 372:41.0 391:38.0 398:51.0 400:32.0 401:13.0 432:35.0 443:42.0 464:67.0 485:32.0 486:47.0 490:29.0 492:41.0 pyrophosphate 327517 110 88181 1023 C00013 0% 0% 10% 25% 85:59.0 86:424.0 88:3996.0 89:1099.0 90:521.0 91:2992.0 92:542.0 93:556.0 94:176.0 95:7.0 98:486.0 99:22.0 100:644.0 101:127.0 102:321.0 103:699.0 104:316.0 105:878.0 106:720.0 107:2656.0 108:521.0 109:1698.0 110:90323.0 111:3584.0 113:74.0 114:44.0 115:1098.0 116:32.0 117:291.0 118:249.0 119:1334.0 120:399.0 121:1855.0 122:318.0 123:1116.0 124:21.0 125:322.0 131:709.0 132:202.0 133:5324.0 134:2658.0 135:4880.0 136:799.0 137:6154.0 138:647.0 139:743.0 140:282.0 141:256.0 142:44.0 143:64.0 147:2214.0 148:31.0 149:472.0 150:244.0 151:1513.0 152:174.0 153:243.0 154:62.0 155:329.0 157:30.0 159:1066.0 160:155.0 161:169.0 162:4.0 163:771.0 164:234.0 165:333.0 166:81.0 167:269.0 168:44.0 169:254.0 170:38.0 172:207.0 174:69.0 175:10.0 177:129.0 178:92.0 179:199.0 180:5.0 181:909.0 182:162.0 183:227.0 184:488.0 185:162.0 186:52.0 187:46.0 188:12.0 189:7.0 190:6.0 193:35.0 194:661.0 195:1742.0 196:252.0 197:324.0 198:48.0 199:289.0 200:6.0 201:26.0 209:486.0 210:432.0 211:5501.0 212:852.0 213:510.0 214:47.0 215:118.0 216:562.0 217:55.0 218:16.0 220:23.0 223:9.0 224:36.0 225:2749.0 226:562.0 227:3063.0 228:664.0 229:897.0 230:167.0 231:96.0 236:19.0 238:471.0 239:108.0 240:249.0 241:6516.0 242:1162.0 243:900.0 244:222.0 245:33.0 246:18.0 248:20.0 250:7.0 254:745.0 255:195.0 256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0 putrescine 588872 174 281 1045 C00138 100% 100% 0% 100% 85:106.0 86:1644.0 87:360.0 90:37.0 91:47.0 93:72.0 97:52.0 98:91.0 99:275.0 100:967.0 101:186.0 102:150.0 103:37.0 109:33.0 112:104.0 113:119.0 114:216.0 115:58.0 116:210.0 117:183.0 120:49.0 122:31.0 124:24.0 126:119.0 129:53.0 130:512.0 131:209.0 132:150.0 133:84.0 136:45.0 138:29.0 139:37.0 142:233.0 143:70.0 144:75.0 146:99.0 149:45.0 151:30.0 152:18.0 154:31.0 156:39.0 158:99.0 159:27.0 160:62.0 161:42.0 164:30.0 168:34.0 170:51.0 172:352.0 174:6578.0 175:890.0 176:445.0 181:26.0 185:11.0 187:84.0 197:19.0 200:334.0 208:41.0 214:411.0 215:45.0 220:34.0 224:46.0 231:24.0 241:41.0 242:28.0 245:28.0 247:13.0 260:37.0 263:31.0 267:37.0 275:24.0 279:19.0 280:30.0 281:41.0 284:28.0 287:26.0 291:31.0 292:29.0 293:44.0 301:33.0 306:26.0 309:23.0 313:23.0 314:14.0 321:37.0 324:23.0 325:24.0 326:17.0 327:26.0 328:17.0 329:39.0 330:43.0 331:19.0 336:24.0 337:16.0 338:40.0 342:49.0 347:22.0 348:23.0 350:41.0 352:35.0 356:32.0 361:56.0 363:44.0 365:24.0 367:10.0 368:52.0 369:32.0 371:25.0 373:21.0 374:78.0 375:38.0 376:46.0 378:34.0 379:33.0 380:13.0 381:43.0 382:24.0 383:12.0 385:29.0 392:18.0 393:44.0 394:39.0 396:21.0 398:34.0 399:27.0 400:13.0 401:40.0 404:31.0 409:23.0 410:57.0 412:6.0 416:24.0 418:17.0 419:43.0 420:34.0 424:24.0 437:40.0 440:13.0 445:23.0 462:26.0 467:36.0 469:12.0 471:26.0 483:13.0 485:25.0 487:17.0 489:54.0 490:37.0 492:38.0 494:22.0 499:40.0 pseudo uridine 813899 217 1688 15047 C02067 0% 0% 100% 100% 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 propane-1,3-diol NIST 214380 177 282 10442 C02457 40% 40% 0% 100% 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 proline 364523 142 171970 145742 C00148 100% 100% 100% 25% 85:1055.0 86:1908.0 87:916.0 88:634.0 95:165.0 96:356.0 97:345.0 99:1005.0 100:3118.0 101:1393.0 103:251.0 106:185.0 107:211.0 108:134.0 113:1037.0 114:294.0 115:1417.0 118:96.0 121:64.0 126:275.0 128:58.0 131:365.0 133:1875.0 140:1177.0 142:96461.0 143:13706.0 144:4081.0 145:234.0 147:1734.0 148:505.0 155:204.0 170:1119.0 174:120.0 175:34.0 176:111.0 181:141.0 184:74.0 196:36.0 204:70.0 215:33.0 216:2269.0 217:809.0 218:458.0 230:99.0 244:377.0 256:31.0 275:25.0 302:25.0 317:34.0 347:29.0 390:25.0 piperidone 275603 156 34023 12665 N/A 100% 100% 0% 25% 85:313.0 86:2133.0 87:100.0 89:10.0 91:1.0 92:54.0 93:54.0 94:68.0 95:129.0 97:4.0 98:339.0 99:78.0 100:2441.0 101:229.0 102:141.0 103:160.0 104:41.0 105:172.0 106:216.0 107:648.0 109:93.0 110:545.0 111:5.0 112:96.0 113:22.0 114:137.0 115:193.0 116:188.0 117:101.0 118:56.0 119:47.0 122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0 pipecolinic acid 404121 156 2448 6931662 N/A 40% 10% 40% 50% 85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0 pinitol 624716 260 115876 164619 N/A 100% 100% 100% 100% 85:27527.0 86:4683.0 87:14913.0 88:5884.0 89:254617.0 90:20627.0 91:17537.0 92:1460.0 93:1599.0 94:1068.0 95:4330.0 96:1471.0 97:4068.0 98:3359.0 99:22494.0 100:3764.0 101:35311.0 102:9344.0 103:180413.0 104:17703.0 105:17623.0 106:1685.0 107:2299.0 108:600.0 109:8287.0 110:1289.0 111:18539.0 112:2705.0 113:11331.0 114:2434.0 115:17660.0 116:44863.0 117:30996.0 118:5614.0 119:24018.0 120:2859.0 121:1838.0 122:535.0 123:1407.0 124:558.0 125:3141.0 126:2363.0 127:14876.0 128:3537.0 129:234236.0 130:30188.0 131:111470.0 132:15995.0 133:359550.0 134:47302.0 135:26576.0 136:2410.0 137:1434.0 138:482.0 139:2838.0 140:1213.0 141:4835.0 142:6866.0 143:66644.0 144:12616.0 145:20622.0 146:28146.0 147:706658.0 148:112089.0 149:72366.0 150:7691.0 151:5614.0 152:925.0 153:4677.0 154:1903.0 155:9014.0 156:5005.0 157:28732.0 158:4421.0 159:178764.0 160:22689.0 161:17609.0 162:2340.0 163:68049.0 164:11127.0 165:6551.0 166:1467.0 167:1564.0 168:762.0 169:6031.0 170:1832.0 171:2223.0 172:6291.0 173:6657.0 174:1409.0 175:9616.0 176:1834.0 177:43302.0 178:8081.0 179:4624.0 180:1074.0 181:3229.0 182:1238.0 183:2547.0 184:875.0 185:7427.0 186:1470.0 187:3026.0 188:1146.0 189:24400.0 190:21280.0 191:199890.0 192:37143.0 193:18772.0 194:2555.0 195:1170.0 196:497.0 197:2998.0 198:701.0 199:1640.0 200:522.0 201:3099.0 202:898.0 203:12519.0 204:74769.0 205:45832.0 206:12498.0 207:94678.0 208:17309.0 209:8306.0 210:998.0 211:1165.0 212:518.0 213:2443.0 214:783.0 215:7915.0 216:2972.0 217:325125.0 218:65175.0 219:30882.0 220:5506.0 221:29694.0 222:6612.0 223:3627.0 224:612.0 225:523.0 226:193.0 227:1464.0 228:1150.0 229:2376.0 230:14138.0 231:12367.0 232:3141.0 233:61150.0 234:13735.0 235:7346.0 236:1090.0 237:1322.0 238:443.0 239:2825.0 240:726.0 241:1242.0 242:1066.0 243:15753.0 244:4655.0 245:13941.0 246:5498.0 247:83983.0 248:18919.0 249:8565.0 250:1408.0 251:1031.0 252:447.0 253:608.0 254:1042.0 255:5215.0 256:1589.0 257:2354.0 258:1064.0 259:3665.0 260:211770.0 261:51759.0 262:21120.0 263:3319.0 264:796.0 265:29298.0 266:7313.0 267:3634.0 268:837.0 269:975.0 270:1155.0 271:4889.0 272:1662.0 273:1298.0 274:381.0 275:297.0 276:157.0 277:771.0 278:529.0 279:488.0 280:263.0 281:164.0 282:123.0 283:134.0 284:338.0 285:4628.0 286:1362.0 287:1638.0 288:458.0 289:420.0 290:290.0 291:7624.0 292:2918.0 293:4438.0 294:1196.0 295:526.0 296:226.0 297:114.0 298:71.0 299:124.0 300:121.0 301:378.0 302:326.0 303:846.0 304:2360.0 305:66081.0 306:21262.0 307:10932.0 308:2328.0 309:1829.0 310:475.0 311:307.0 312:118.0 313:244.0 314:166.0 315:249.0 316:478.0 317:5542.0 318:96059.0 319:34787.0 320:16698.0 321:4310.0 322:983.0 323:250.0 324:108.0 325:41.0 326:53.0 327:509.0 328:455.0 329:1058.0 330:448.0 331:2154.0 332:1092.0 333:774.0 334:951.0 335:5045.0 336:1491.0 337:667.0 338:211.0 339:52.0 340:74.0 341:195.0 342:1269.0 343:27610.0 344:10534.0 345:8990.0 346:2381.0 347:1154.0 348:906.0 349:402.0 350:127.0 351:60.0 352:74.0 353:42.0 354:41.0 355:98.0 357:64.0 358:194.0 359:5070.0 360:2035.0 361:1980.0 362:741.0 363:354.0 364:174.0 365:115.0 366:149.0 367:4581.0 368:1703.0 369:950.0 370:289.0 371:88.0 373:551.0 374:13741.0 375:9129.0 376:3759.0 377:1147.0 378:353.0 379:316.0 380:100.0 381:116.0 382:33.0 383:35.0 384:74.0 385:64.0 386:78.0 387:39.0 388:41.0 389:44.0 390:82.0 391:140.0 392:148.0 393:783.0 394:368.0 395:252.0 396:106.0 397:80.0 398:12.0 399:28.0 400:78.0 401:90.0 403:73.0 404:94.0 405:170.0 406:205.0 407:157.0 408:80.0 409:72.0 410:32.0 412:38.0 413:29.0 414:40.0 415:70.0 416:118.0 417:1503.0 418:853.0 419:1037.0 420:497.0 421:248.0 422:108.0 423:127.0 424:25.0 425:19.0 426:39.0 429:40.0 430:46.0 431:628.0 432:7827.0 433:10467.0 434:5280.0 435:2180.0 436:618.0 437:220.0 438:86.0 439:49.0 441:13.0 442:9.0 444:42.0 445:20.0 446:34.0 447:49.0 448:538.0 449:7927.0 450:3892.0 451:1929.0 452:550.0 453:190.0 454:67.0 455:20.0 456:21.0 458:33.0 463:56.0 464:150.0 465:71.0 467:58.0 468:38.0 470:26.0 471:6.0 472:6.0 473:18.0 474:33.0 475:40.0 477:16.0 478:20.0 479:60.0 480:24.0 484:32.0 486:35.0 491:11.0 493:46.0 494:36.0 495:10.0 496:18.0 497:26.0 498:9.0 500:10.0 pimelic acid 523205 155 33429 385 C02656 0% 0% 100% 75% 85:401.0 86:767.0 87:6.0 88:84.0 93:6.0 95:185.0 96:65.0 97:1110.0 98:147.0 99:197.0 100:40.0 101:333.0 102:57.0 103:160.0 104:5.0 105:28.0 107:362.0 108:52.0 110:38.0 111:119.0 112:3.0 113:401.0 115:115.0 116:422.0 117:2566.0 118:134.0 119:71.0 122:1.0 124:204.0 125:2198.0 127:220.0 128:25.0 129:1610.0 130:615.0 131:483.0 133:564.0 134:57.0 135:84.0 137:56.0 138:18.0 139:8.0 140:14.0 141:43.0 142:31.0 143:377.0 144:297.0 145:3.0 147:2837.0 148:762.0 149:464.0 150:47.0 154:3.0 155:2418.0 156:474.0 157:436.0 158:162.0 159:170.0 160:11.0 168:20.0 169:123.0 170:64.0 171:158.0 172:151.0 173:850.0 174:1138.0 175:159.0 177:1.0 182:2.0 184:59.0 185:57.0 186:263.0 187:15.0 189:16.0 190:18.0 197:29.0 199:174.0 200:18.0 202:44.0 203:55.0 204:94.0 205:15.0 209:9.0 211:272.0 212:10.0 213:100.0 214:78.0 215:27.0 216:12.0 217:197.0 218:15.0 219:83.0 225:2.0 227:82.0 228:32.0 231:41.0 239:110.0 241:36.0 243:9.0 244:294.0 245:160.0 254:5.0 255:47.0 256:89.0 257:23.0 259:5.0 277:8.0 283:2.0 289:288.0 290:58.0 295:3.0 298:10.0 309:1.0 313:4.0 314:22.0 315:47.0 328:9.0 329:53.0 330:114.0 331:111.0 418:3.0 437:1.0 468:1.0 500:1.0 p-hydroxylphenyllactic acid 654036 308 131590 9378 C03672 50% 70% 10% 100% 85:2215.0 86:1344.0 87:2899.0 88:519.0 89:13136.0 90:2723.0 93:1102.0 94:158.0 95:1201.0 96:579.0 97:851.0 98:588.0 99:2702.0 101:4568.0 102:3343.0 103:11556.0 104:2403.0 105:4745.0 106:1128.0 107:1523.0 111:585.0 113:567.0 115:4542.0 116:3517.0 117:5703.0 119:16411.0 120:1714.0 121:1683.0 122:355.0 123:440.0 124:169.0 125:376.0 127:228.0 129:2603.0 130:2580.0 131:12108.0 132:3257.0 133:19695.0 134:2799.0 135:6217.0 136:885.0 137:1458.0 138:55.0 139:917.0 140:260.0 141:1638.0 143:1658.0 144:678.0 145:2175.0 146:4261.0 147:54976.0 148:14632.0 149:15778.0 150:2588.0 151:2627.0 152:500.0 153:245.0 156:671.0 157:3191.0 159:1733.0 161:2570.0 162:961.0 163:6403.0 164:1809.0 165:1334.0 166:649.0 167:416.0 172:739.0 175:2101.0 176:791.0 177:4768.0 178:1278.0 179:180002.0 180:29248.0 181:8670.0 182:687.0 185:289.0 187:1125.0 188:2185.0 190:641.0 192:1536.0 193:5584.0 194:823.0 195:596.0 196:303.0 197:309.0 203:1042.0 205:7627.0 206:983.0 207:2172.0 208:414.0 209:1335.0 210:259.0 211:141.0 213:104.0 219:2799.0 220:827.0 222:151.0 223:1595.0 224:463.0 225:444.0 231:637.0 233:497.0 235:425.0 236:175.0 237:273.0 238:145.0 239:397.0 249:1828.0 250:598.0 251:1170.0 252:450.0 253:1368.0 254:198.0 263:124.0 264:191.0 265:1535.0 266:532.0 267:1035.0 268:172.0 270:321.0 273:245.0 278:128.0 279:298.0 280:932.0 281:4183.0 282:1255.0 283:816.0 284:184.0 292:2692.0 293:8819.0 294:3872.0 295:1298.0 296:488.0 297:2406.0 298:999.0 299:438.0 300:205.0 301:143.0 303:160.0 304:185.0 307:340.0 308:22663.0 309:7507.0 310:2848.0 311:637.0 312:1483.0 313:740.0 314:318.0 321:168.0 322:46.0 324:66.0 325:105.0 327:1913.0 328:697.0 329:480.0 337:14.0 339:126.0 340:180.0 342:836.0 343:283.0 344:200.0 354:170.0 355:2842.0 356:1775.0 363:77.0 364:109.0 369:218.0 371:24.0 383:870.0 384:477.0 385:140.0 386:53.0 395:6.0 398:299.0 399:162.0 400:66.0 421:29.0 422:153.0 423:1453.0 424:755.0 425:307.0 426:97.0 438:36.0 439:8.0 465:17.0 480:10.0 481:14.0 phosphoethanolamine 603912 299 1723 1015 C00346 0% 0% 100% 13% 85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0 phenylpyruvate 517753 91 107909 N/A 0% 0% 0% 100% 85:160.0 86:79.0 87:307.0 89:9069.0 90:3468.0 91:10324.0 92:589.0 95:162.0 101:183.0 102:107.0 104:284.0 105:458.0 116:12276.0 117:4183.0 118:365.0 121:205.0 122:290.0 125:97.0 129:333.0 130:177.0 131:159.0 132:169.0 133:393.0 134:28.0 140:13.0 142:62.0 143:238.0 144:258.0 147:3274.0 148:850.0 149:280.0 150:56.0 151:255.0 152:42.0 153:28.0 155:163.0 158:376.0 159:332.0 160:96.0 174:358.0 175:463.0 176:94.0 179:20.0 185:33.0 188:54.0 189:3167.0 190:374.0 191:702.0 193:121.0 200:207.0 204:372.0 205:167.0 215:18.0 219:555.0 220:121.0 232:54.0 250:2114.0 251:169.0 252:43.0 265:855.0 266:30.0 268:19.0 389:21.0 phenylalanine 537804 218 33 6140 C00079 90% 90% 100% 0% 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 phenylacetic acid 368081 164 1733 999 C07086 40% 30% 0% 75% 85:15.0 86:1825.0 87:567.0 88:240.0 89:6578.0 90:5347.0 91:20552.0 92:1827.0 93:126.0 94:19.0 95:266.0 97:74.0 100:1526.0 101:518.0 102:229.0 103:171.0 105:671.0 106:137.0 108:56.0 112:135.0 116:127.0 117:4352.0 118:2311.0 119:769.0 120:88.0 121:1111.0 122:24.0 123:38.0 124:38.0 130:280.0 131:53.0 132:343.0 133:940.0 135:497.0 136:21.0 137:6176.0 138:606.0 139:203.0 140:14.0 144:86.0 146:76.0 148:623.0 149:1102.0 150:506.0 151:25.0 152:34.0 156:43.0 157:2.0 158:34.0 159:26.0 160:168.0 161:94.0 162:105.0 164:16859.0 165:5950.0 166:1200.0 167:158.0 168:38.0 175:2817.0 176:1132.0 177:373.0 178:27.0 186:4.0 187:14.0 190:30.0 192:62.0 193:12034.0 194:2080.0 195:483.0 204:31.0 206:39.0 208:821.0 209:171.0 216:2.0 225:69.0 248:6.0 249:424.0 250:524.0 251:86.0 257:1.0 258:1.0 260:19.0 276:129.0 279:12.0 282:16.0 285:8.0 296:1.0 300:178.0 301:93.0 306:7.0 314:101.0 316:59.0 326:18.0 327:2.0 328:1.0 334:41.0 349:12.0 352:26.0 355:26.0 365:3.0 376:1.0 394:9.0 396:1.0 407:9.0 416:1.0 427:9.0 453:21.0 454:1.0 455:1.0 464:22.0 479:1.0 480:11.0 phenaceturic acid 654351 91 104452 68144 C05598 0% 0% 0% 38% 86:359.0 88:417.0 89:1213.0 90:890.0 91:13002.0 92:1738.0 93:39.0 100:265.0 101:304.0 102:1798.0 104:819.0 106:204.0 107:54.0 108:46.0 116:546.0 117:453.0 118:1798.0 120:114.0 126:37.0 128:22.0 130:1532.0 131:374.0 132:752.0 146:438.0 148:469.0 162:48.0 172:31.0 174:216.0 175:264.0 178:192.0 192:158.0 202:16.0 204:169.0 206:76.0 209:90.0 220:423.0 221:478.0 222:61.0 241:7.0 250:590.0 251:93.0 265:338.0 266:113.0 277:27.0 364:15.0 pentitol 563801 307 3469 827 D00061 100% 100% 0% 100% 88:123.0 89:928.0 90:108.0 98:69.0 99:137.0 100:7.0 101:8.0 102:154.0 103:5399.0 104:501.0 105:177.0 111:32.0 113:1.0 115:213.0 116:137.0 117:1282.0 118:98.0 119:45.0 120:2.0 123:3.0 127:233.0 130:1217.0 131:731.0 132:207.0 133:669.0 134:177.0 135:78.0 136:8.0 141:13.0 142:18.0 143:369.0 146:76.0 147:4380.0 148:590.0 149:104.0 150:28.0 151:35.0 157:1254.0 158:93.0 159:28.0 161:15.0 163:15.0 168:39.0 169:17.0 175:35.0 176:5.0 177:11.0 178:1.0 182:6.0 184:28.0 185:55.0 188:43.0 189:637.0 190:39.0 191:432.0 192:60.0 201:5.0 202:18.0 203:403.0 204:529.0 205:1046.0 206:264.0 207:19.0 213:8.0 215:117.0 217:3906.0 218:769.0 219:387.0 220:34.0 221:107.0 225:9.0 227:13.0 229:373.0 230:53.0 231:88.0 233:33.0 242:9.0 243:239.0 244:50.0 247:35.0 248:28.0 250:3.0 261:59.0 263:2.0 274:21.0 277:312.0 278:52.0 279:49.0 280:14.0 291:77.0 301:1.0 302:12.0 303:13.0 304:18.0 305:77.0 306:12.0 307:1367.0 308:404.0 309:137.0 310:30.0 311:17.0 317:109.0 318:6.0 319:1308.0 320:421.0 321:114.0 322:22.0 330:7.0 333:15.0 338:28.0 345:8.0 346:13.0 347:15.0 348:38.0 349:1.0 351:12.0 359:8.0 362:3.0 368:23.0 370:7.0 372:1.0 378:24.0 381:4.0 386:18.0 388:5.0 390:9.0 393:23.0 395:17.0 397:8.0 402:11.0 410:4.0 419:18.0 422:22.0 428:18.0 433:15.0 437:1.0 448:14.0 454:12.0 456:8.0 458:1.0 465:11.0 469:8.0 474:5.0 480:24.0 486:11.0 495:29.0 497:21.0 pelargonic acid 399229 117 50 8158 C01601 100% 100% 100% 100% 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 parabanic acid NIST 464991 100 4944 67126 C00802 100% 100% 50% 88% 86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0 pantothenic acid 690887 291 31356 6613 C12276 0% 0% 100% 75% 86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0 palmitoleic acid 704511 311 31379 445638 C08362 100% 90% 100% 0% 85:95.0 86:95.0 89:132.0 91:227.0 92:75.0 93:348.0 94:171.0 95:893.0 96:1339.0 97:784.0 98:663.0 99:107.0 101:129.0 103:146.0 105:89.0 107:131.0 109:362.0 110:406.0 111:217.0 112:50.0 115:92.0 116:450.0 117:7088.0 118:479.0 119:360.0 120:51.0 121:116.0 122:41.0 123:218.0 124:151.0 126:42.0 129:2986.0 130:332.0 131:398.0 132:473.0 133:198.0 134:90.0 137:123.0 138:51.0 143:53.0 145:807.0 146:119.0 151:91.0 152:234.0 153:42.0 155:232.0 159:175.0 165:16.0 167:23.0 169:76.0 171:146.0 172:24.0 173:67.0 183:20.0 185:327.0 186:47.0 187:38.0 192:99.0 193:64.0 194:185.0 195:34.0 198:40.0 199:246.0 205:104.0 208:49.0 209:16.0 213:59.0 215:45.0 219:42.0 220:24.0 224:13.0 227:23.0 235:22.0 236:137.0 237:23.0 242:21.0 244:26.0 245:20.0 248:13.0 253:15.0 256:21.0 258:20.0 261:16.0 263:22.0 268:34.0 269:19.0 270:13.0 274:22.0 283:25.0 299:15.0 308:36.0 311:264.0 312:88.0 327:11.0 328:19.0 342:20.0 345:29.0 346:15.0 347:13.0 371:17.0 372:25.0 375:15.0 379:17.0 396:13.0 416:15.0 420:19.0 424:13.0 426:13.0 428:23.0 488:15.0 489:16.0 494:23.0 499:15.0 palmitic acid 713809 313 11 985 C00249 100% 100% 100% 100% 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 oxoproline 490513 156 34039 7405 C01879 100% 100% 100% 100% 85:946.0 86:1406.0 88:90.0 92:22.0 94:43.0 98:421.0 99:348.0 100:1360.0 101:12.0 102:4.0 108:102.0 110:312.0 111:140.0 112:1434.0 113:766.0 114:829.0 120:31.0 122:218.0 126:47.0 128:68.0 131:505.0 132:73.0 133:950.0 134:246.0 135:45.0 136:11.0 138:23.0 139:186.0 140:1791.0 141:533.0 142:494.0 144:14.0 147:9615.0 148:1422.0 149:592.0 150:86.0 152:117.0 153:34.0 154:550.0 156:67386.0 157:9187.0 158:3410.0 159:273.0 160:144.0 161:25.0 168:209.0 170:359.0 171:308.0 172:210.0 174:409.0 175:6.0 176:10.0 182:12.0 184:40.0 190:5.0 199:12.0 208:109.0 214:415.0 215:244.0 216:18.0 224:2.0 228:241.0 230:4391.0 232:18.0 233:18.0 235:5.0 240:70.0 241:11.0 254:59.0 255:79.0 256:183.0 258:3955.0 259:789.0 260:292.0 273:107.0 274:12.0 276:18.0 285:4.0 293:2.0 297:2.0 301:2.0 338:8.0 359:8.0 430:4.0 442:2.0 469:3.0 472:5.0 484:3.0 485:7.0 492:3.0 oxalic acid 260513 190 4923 971 C00209 90% 30% 80% 63% 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 orotic acid 586317 254 18492 967 C00295 60% 50% 0% 100% 86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0 ornithine 527113 142 1821 6262 C00077 0% 0% 100% 0% 85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0 oleic acid 779120 339 43 445639 C00712 100% 80% 50% 0% 85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0 oleamide NIST 849710 144 20961 5283387 C19670 20% 10% 70% 0% 85:426.0 86:402.0 87:144.0 89:353.0 90:711.0 91:1369.0 92:194.0 93:400.0 94:235.0 95:556.0 96:526.0 97:627.0 98:214.0 99:199.0 100:1197.0 101:249.0 102:259.0 104:85.0 105:184.0 106:90.0 107:124.0 108:222.0 109:239.0 110:336.0 111:154.0 113:111.0 114:132.0 115:2827.0 116:11090.0 117:1116.0 118:448.0 119:161.0 120:59.0 121:55.0 122:381.0 123:147.0 124:172.0 125:88.0 126:316.0 127:230.0 128:10813.0 129:1513.0 130:1017.0 131:15183.0 132:1523.0 133:646.0 134:92.0 135:85.0 136:279.0 137:96.0 138:70.0 139:73.0 140:126.0 141:24.0 142:1006.0 143:186.0 144:10128.0 145:1593.0 146:433.0 147:258.0 148:135.0 151:91.0 152:98.0 153:44.0 154:230.0 155:142.0 156:240.0 157:149.0 158:962.0 159:164.0 160:109.0 162:32.0 163:55.0 164:79.0 165:60.0 167:55.0 168:109.0 169:188.0 170:501.0 171:142.0 172:240.0 173:149.0 176:49.0 180:52.0 182:158.0 184:1169.0 185:228.0 186:431.0 187:150.0 188:43.0 193:36.0 195:18.0 196:83.0 198:1370.0 199:222.0 200:647.0 201:101.0 202:32.0 203:44.0 207:99.0 208:34.0 209:49.0 210:125.0 212:305.0 213:104.0 214:117.0 215:70.0 216:42.0 220:63.0 222:31.0 224:110.0 226:448.0 227:105.0 228:103.0 229:48.0 238:193.0 240:323.0 241:85.0 242:54.0 243:36.0 251:14.0 252:191.0 254:257.0 258:18.0 260:48.0 261:16.0 262:19.0 266:59.0 268:173.0 269:64.0 270:75.0 282:115.0 283:50.0 291:25.0 293:16.0 294:44.0 296:54.0 297:31.0 298:47.0 299:49.0 305:29.0 308:29.0 311:55.0 317:33.0 322:21.0 337:66.0 338:848.0 339:307.0 340:69.0 353:248.0 354:157.0 355:71.0 364:33.0 368:16.0 373:19.0 386:34.0 394:30.0 395:34.0 402:16.0 404:32.0 405:13.0 407:24.0 412:16.0 417:40.0 422:41.0 433:27.0 436:38.0 440:36.0 441:12.0 443:30.0 448:29.0 449:46.0 454:26.0 459:32.0 462:35.0 468:39.0 473:37.0 474:25.0 475:25.0 477:19.0 478:45.0 482:48.0 486:43.0 octadecanol 755409 327 997 8221 N/A 50% 50% 0% 0% 85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 417:26.0 424:33.0 437:20.0 439:30.0 441:8.0 445:33.0 446:29.0 462:39.0 465:44.0 470:11.0 473:39.0 N-methylalanine 285825 130 160842 5288725 C02721 100% 60% 100% 0% 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 nicotinic acid 353934 180 4939 938 C00253 100% 100% 0% 13% 85:4579.0 86:223.0 88:8.0 90:142.0 98:8.0 99:693.0 100:10.0 101:9.0 105:21.0 106:2144.0 107:301.0 110:168.0 111:102.0 112:155.0 113:493.0 114:7.0 126:118.0 130:94.0 134:346.0 136:1703.0 137:192.0 138:3.0 140:51.0 155:100.0 161:16.0 169:48.0 180:2720.0 181:403.0 182:76.0 184:62.0 185:26.0 195:29.0 211:96.0 228:204.0 299:269.0 395:1.0 nicotinamide 469827 179 1749 936 C00153 20% 0% 0% 75% 85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0 N-acetylmannosamine 722897 319 14817 439281 C00645 80% 50% 10% 63% 85:4.0 86:39.0 87:791.0 88:39.0 89:233.0 90:24.0 91:8.0 92:15.0 93:43.0 94:13.0 95:18.0 96:9.0 97:4.0 98:45.0 99:101.0 100:46.0 101:79.0 102:5.0 103:418.0 104:33.0 105:43.0 106:8.0 107:21.0 108:29.0 109:20.0 110:98.0 111:30.0 112:44.0 113:62.0 114:48.0 115:13.0 116:132.0 117:365.0 118:46.0 119:28.0 120:11.0 121:28.0 122:10.0 123:17.0 124:10.0 125:23.0 127:3.0 128:48.0 129:623.0 130:79.0 131:125.0 132:19.0 133:130.0 134:37.0 135:12.0 137:45.0 138:37.0 139:21.0 141:55.0 142:23.0 143:53.0 144:48.0 145:8.0 146:46.0 147:722.0 148:115.0 149:91.0 150:39.0 151:6.0 152:9.0 153:41.0 154:25.0 155:19.0 156:8.0 157:144.0 158:79.0 159:15.0 160:23.0 161:9.0 162:17.0 163:40.0 164:21.0 165:12.0 166:9.0 167:27.0 168:15.0 169:22.0 170:33.0 171:92.0 172:37.0 173:183.0 174:53.0 175:28.0 176:24.0 177:16.0 178:9.0 179:4.0 180:12.0 181:3.0 182:4.0 183:22.0 184:21.0 185:18.0 186:22.0 187:17.0 188:4.0 189:56.0 190:25.0 192:15.0 193:8.0 194:6.0 195:16.0 196:11.0 197:23.0 199:5.0 200:38.0 201:38.0 202:287.0 203:56.0 205:312.0 206:45.0 207:16.0 208:1.0 209:7.0 210:10.0 211:25.0 212:22.0 213:66.0 214:10.0 215:10.0 216:9.0 217:119.0 218:45.0 219:13.0 220:17.0 222:16.0 224:3.0 225:8.0 226:13.0 227:17.0 228:12.0 229:39.0 230:7.0 231:78.0 232:24.0 233:16.0 234:6.0 235:17.0 236:4.0 237:4.0 238:19.0 239:27.0 240:9.0 241:2.0 242:20.0 243:79.0 244:31.0 245:20.0 246:18.0 247:12.0 249:19.0 250:6.0 251:8.0 252:14.0 253:23.0 254:21.0 255:22.0 256:11.0 257:10.0 258:19.0 259:4.0 260:8.0 261:14.0 262:19.0 263:23.0 264:1.0 265:1.0 268:7.0 269:17.0 270:18.0 271:4.0 272:9.0 273:21.0 274:80.0 275:31.0 276:14.0 277:8.0 278:7.0 279:12.0 280:9.0 281:20.0 282:17.0 283:9.0 284:7.0 285:9.0 287:25.0 288:8.0 289:21.0 290:14.0 291:6.0 292:24.0 294:13.0 295:25.0 297:5.0 298:19.0 300:15.0 301:22.0 302:23.0 303:8.0 304:5.0 305:7.0 306:1.0 307:15.0 308:6.0 309:7.0 310:9.0 311:18.0 313:13.0 314:3.0 315:23.0 317:10.0 318:17.0 319:140.0 320:38.0 321:37.0 322:6.0 323:8.0 325:23.0 326:26.0 328:2.0 332:12.0 333:50.0 334:27.0 335:25.0 336:4.0 338:3.0 339:28.0 341:22.0 342:2.0 343:3.0 344:15.0 345:9.0 346:6.0 347:25.0 348:17.0 349:10.0 350:15.0 351:10.0 352:5.0 353:13.0 354:17.0 355:6.0 357:4.0 358:7.0 360:28.0 362:2.0 363:20.0 364:15.0 365:9.0 367:10.0 368:13.0 369:14.0 370:2.0 371:15.0 372:13.0 373:12.0 374:18.0 375:2.0 376:1.0 377:13.0 378:3.0 379:13.0 380:4.0 381:11.0 382:10.0 385:13.0 386:6.0 387:22.0 388:13.0 389:20.0 390:13.0 391:1.0 392:3.0 393:6.0 394:11.0 395:5.0 396:9.0 397:3.0 398:1.0 399:3.0 403:6.0 405:9.0 406:2.0 407:17.0 408:6.0 409:23.0 410:11.0 411:12.0 412:14.0 413:21.0 414:10.0 415:15.0 416:6.0 417:2.0 418:10.0 419:6.0 420:2.0 421:4.0 422:6.0 423:2.0 424:9.0 425:3.0 426:12.0 427:1.0 428:11.0 429:3.0 430:22.0 431:9.0 432:13.0 433:12.0 435:6.0 436:6.0 437:9.0 438:19.0 439:1.0 440:4.0 441:7.0 442:2.0 444:16.0 445:13.0 446:11.0 447:11.0 449:13.0 450:2.0 451:10.0 452:6.0 453:8.0 454:26.0 456:13.0 457:9.0 458:25.0 460:8.0 461:12.0 462:6.0 463:19.0 464:11.0 465:5.0 466:10.0 467:6.0 468:3.0 469:2.0 470:13.0 471:7.0 472:13.0 473:10.0 474:4.0 475:2.0 476:7.0 477:4.0 478:4.0 479:8.0 480:13.0 481:6.0 483:14.0 484:3.0 485:15.0 486:10.0 488:3.0 489:5.0 490:16.0 491:20.0 493:10.0 494:10.0 496:21.0 497:3.0 498:4.0 499:19.0 500:4.0 N-acetylglutamate 604748 216 62256 70914 C00624 20% 30% 0% 0% 85:107814.0 86:18458.0 87:11769.0 88:11138.0 89:14892.0 90:2982.0 91:3720.0 92:524.0 93:740.0 94:486.0 95:6384.0 96:2407.0 97:5303.0 98:35189.0 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0 n-acetyl-d-hexosamine 746341 319 1674 24139 C03878 0% 0% 10% 88% 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 N-acetylaspartic acid 548028 158 4081 65065 C01042 80% 60% 0% 0% 85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 myristic acid 634414 285 127 11005 C06424 50% 60% 100% 13% 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 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241 5393 13130 N/A 10% 10% 60% 0% 91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0 melezitose 1146704 361 16664 92817 C08243 100% 90% 0% 0% 85:2882.0 86:356.0 87:1453.0 88:717.0 89:2493.0 90:260.0 94:146.0 95:522.0 96:449.0 97:1475.0 98:147.0 99:1815.0 100:130.0 101:4813.0 102:1108.0 103:59199.0 104:5259.0 105:2332.0 106:118.0 108:29.0 109:3609.0 110:126.0 111:1525.0 112:231.0 113:2422.0 114:582.0 115:2067.0 116:2464.0 117:12895.0 118:1303.0 119:1375.0 120:19.0 121:68.0 123:27.0 125:469.0 126:29.0 127:1837.0 128:405.0 129:57490.0 130:6758.0 131:7719.0 132:1136.0 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475:104.0 476:67.0 477:55.0 479:47.0 480:9.0 488:37.0 489:102.0 490:81.0 491:100.0 493:2.0 mannose 645856 205 70 18950 C00159 90% 90% 100% 75% 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 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D04845 40% 40% 0% 0% 85:3520.0 86:1058.0 87:4048.0 88:2717.0 89:13864.0 90:1254.0 91:1100.0 92:224.0 93:536.0 94:531.0 95:1398.0 96:393.0 97:5331.0 98:793.0 99:3677.0 100:559.0 101:13808.0 102:2729.0 103:123175.0 104:12108.0 105:5982.0 106:394.0 107:504.0 108:158.0 109:3358.0 110:352.0 111:3577.0 112:570.0 113:4772.0 114:1142.0 115:4247.0 116:5894.0 117:73813.0 118:7390.0 119:5408.0 120:474.0 121:357.0 122:75.0 123:224.0 124:33.0 125:800.0 126:381.0 127:2611.0 128:633.0 129:64647.0 130:8478.0 131:15384.0 132:2277.0 133:28770.0 134:4006.0 135:3121.0 136:358.0 137:306.0 138:40.0 139:1498.0 140:427.0 141:2437.0 142:2396.0 143:13677.0 144:1977.0 145:3505.0 146:691.0 147:177479.0 148:28568.0 149:20650.0 150:2481.0 151:1793.0 152:330.0 153:2297.0 154:783.0 155:10481.0 156:1996.0 157:10864.0 158:1694.0 159:2384.0 160:410.0 161:2045.0 162:465.0 163:3512.0 164:623.0 165:401.0 166:252.0 167:1763.0 168:415.0 169:34689.0 170:5550.0 171:3237.0 172:495.0 173:1827.0 174:429.0 175:3288.0 176:589.0 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376:23.0 377:42.0 378:8.0 379:86.0 380:46.0 381:47.0 382:2.0 383:29.0 384:29.0 385:69.0 386:119.0 387:91.0 388:4.0 389:21.0 391:2.0 393:102.0 394:16.0 395:21.0 396:2.0 397:13.0 398:12.0 399:17.0 403:23.0 405:67.0 406:21.0 407:81.0 408:52.0 409:374.0 410:157.0 411:76.0 412:3.0 415:20.0 416:38.0 417:16.0 418:55.0 419:1046.0 420:533.0 421:1400.0 422:610.0 423:267.0 424:54.0 427:32.0 428:23.0 429:32.0 431:12.0 433:165.0 434:137.0 435:625.0 436:300.0 437:171.0 438:87.0 445:8.0 447:20.0 449:71.0 450:261.0 451:2355.0 452:1155.0 453:568.0 454:198.0 455:6.0 461:27.0 462:16.0 463:388.0 464:504.0 465:256.0 466:100.0 467:27.0 468:20.0 473:1.0 475:281.0 476:210.0 477:95.0 478:28.0 481:8.0 489:7.0 malonic acid 305372 233 16918 867 C00383 70% 60% 0% 13% 85:1026.0 86:1326.0 87:4220.0 88:2045.0 89:1145.0 90:185.0 91:256.0 93:120.0 94:177.0 95:78.0 96:135.0 97:304.0 98:370.0 99:12693.0 100:1810.0 101:5145.0 102:1329.0 103:2418.0 104:448.0 105:1540.0 107:59.0 108:167.0 109:3011.0 110:122.0 111:448.0 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124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0 maleimide 245118 154 1743 10935 C07272 100% 90% 20% 0% 85:294.0 86:375.0 87:61.0 88:60.0 92:7.0 93:188.0 94:171.0 96:191.0 97:130.0 99:129.0 100:1406.0 101:44.0 102:144.0 103:750.0 105:72.0 107:179.0 110:1243.0 111:89.0 114:287.0 115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 134:886.0 135:5.0 141:1.0 144:9.0 146:57.0 147:1899.0 149:79.0 150:32.0 154:6151.0 155:630.0 156:263.0 157:17.0 160:56.0 167:18.0 168:5.0 169:26.0 174:58.0 184:406.0 187:80.0 188:53.0 190:183.0 191:64.0 201:20.0 218:40.0 219:68.0 226:2.0 229:3.0 265:23.0 283:2.0 330:19.0 350:7.0 370:3.0 392:2.0 467:2.0 lyxitol 573587 217 233 439255 C00532 100% 100% 70% 100% 85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0 lysine 663483 156 12 5962 C00047 100% 100% 100% 0% 85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 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416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0 linolenic acid 780376 108 4704 5280934 C06427 60% 10% 30% 0% 85:8263.0 86:3076.0 87:2638.0 88:1997.0 89:7764.0 90:1581.0 91:88210.0 92:18165.0 93:106470.0 94:49681.0 95:90232.0 96:13310.0 97:12053.0 98:4717.0 99:6412.0 100:1262.0 101:3274.0 102:1160.0 103:5418.0 104:2581.0 105:34033.0 106:9798.0 107:47500.0 108:55116.0 109:22200.0 110:3750.0 111:4531.0 112:1209.0 113:1357.0 114:277.0 115:3868.0 116:10630.0 117:51242.0 118:6917.0 119:21073.0 120:8375.0 121:31307.0 122:19978.0 123:7843.0 124:1772.0 125:1926.0 126:296.0 127:1163.0 128:1880.0 129:68176.0 130:9951.0 131:31656.0 132:8470.0 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231:562.0 232:1027.0 233:339.0 234:72.0 235:278.0 236:101.0 237:463.0 238:135.0 239:552.0 240:97.0 241:991.0 242:399.0 243:839.0 244:321.0 245:148.0 246:94.0 247:190.0 248:46.0 249:813.0 250:115.0 251:363.0 252:217.0 253:452.0 254:162.0 255:1140.0 256:371.0 257:231.0 258:222.0 259:792.0 260:1325.0 261:348.0 262:154.0 263:863.0 264:297.0 265:597.0 266:339.0 267:179.0 268:183.0 269:233.0 270:134.0 271:128.0 273:66.0 274:15.0 275:60.0 277:792.0 278:290.0 279:1302.0 280:523.0 281:178.0 282:241.0 283:115.0 284:53.0 285:12.0 287:59.0 288:53.0 289:2.0 290:77.0 291:708.0 292:324.0 293:901.0 294:1360.0 295:559.0 296:198.0 298:119.0 300:23.0 302:55.0 304:49.0 305:848.0 306:426.0 307:1009.0 308:542.0 309:281.0 315:26.0 316:42.0 317:371.0 318:199.0 319:257.0 320:134.0 321:1145.0 322:515.0 323:222.0 324:54.0 325:77.0 326:39.0 327:81.0 328:48.0 329:67.0 331:11.0 333:967.0 334:487.0 335:7417.0 336:2728.0 337:1053.0 338:292.0 340:35.0 342:76.0 344:8.0 345:10.0 349:63.0 350:1385.0 351:529.0 352:101.0 357:5.0 369:58.0 370:42.0 373:38.0 378:28.0 379:5.0 386:17.0 388:12.0 389:25.0 391:43.0 392:17.0 393:38.0 406:43.0 415:31.0 419:1.0 420:4.0 421:2.0 439:10.0 453:4.0 454:226.0 455:41.0 456:16.0 457:2.0 460:29.0 461:1.0 462:22.0 476:53.0 linoleic acid 777414 150 165 5280450 C01595 100% 100% 100% 0% 85:1534.0 86:470.0 87:386.0 88:244.0 89:1256.0 90:176.0 91:6885.0 92:1525.0 93:8654.0 94:6153.0 95:14372.0 96:7918.0 97:3896.0 98:518.0 99:829.0 100:115.0 101:441.0 102:166.0 103:421.0 104:436.0 105:2615.0 106:995.0 107:4482.0 108:3591.0 109:5935.0 110:3865.0 111:1556.0 112:178.0 113:194.0 115:385.0 116:1903.0 117:9875.0 118:1041.0 119:1844.0 120:836.0 121:4850.0 122:2280.0 123:2389.0 124:1664.0 125:673.0 126:42.0 127:232.0 128:199.0 129:13385.0 130:1387.0 131:4194.0 132:1042.0 133:1290.0 134:413.0 135:4167.0 136:2766.0 137:1121.0 138:862.0 139:465.0 140:86.0 141:177.0 142:150.0 143:1084.0 144:165.0 145:1654.0 146:352.0 147:623.0 148:351.0 149:2323.0 150:3479.0 151:868.0 152:405.0 153:252.0 155:283.0 156:152.0 157:540.0 158:129.0 159:621.0 160:135.0 161:262.0 162:59.0 163:1049.0 164:1507.0 165:445.0 166:242.0 167:200.0 168:67.0 169:258.0 170:152.0 171:422.0 172:159.0 173:692.0 174:134.0 175:42.0 176:40.0 177:531.0 178:1897.0 179:358.0 180:74.0 181:164.0 183:292.0 184:118.0 185:304.0 186:110.0 187:539.0 188:97.0 189:23.0 190:39.0 191:266.0 192:184.0 193:88.0 195:45.0 196:38.0 197:91.0 198:69.0 199:336.0 201:311.0 202:78.0 203:20.0 205:146.0 206:99.0 207:54.0 208:60.0 209:75.0 211:64.0 213:134.0 214:34.0 215:218.0 216:58.0 218:48.0 219:22.0 220:632.0 221:168.0 224:25.0 225:53.0 226:39.0 227:123.0 228:25.0 229:121.0 230:15.0 233:58.0 234:246.0 235:67.0 239:71.0 241:83.0 242:26.0 243:69.0 244:45.0 245:41.0 246:28.0 253:62.0 254:43.0 255:28.0 257:28.0 260:16.0 261:77.0 262:1657.0 263:366.0 270:13.0 271:26.0 274:35.0 282:34.0 283:24.0 289:15.0 290:62.0 312:28.0 319:22.0 336:90.0 337:1947.0 338:619.0 352:40.0 353:20.0 354:22.0 363:15.0 364:30.0 373:14.0 378:18.0 382:21.0 389:13.0 395:24.0 398:12.0 406:19.0 412:19.0 421:15.0 426:17.0 429:23.0 430:20.0 432:13.0 439:21.0 440:17.0 442:16.0 448:30.0 450:22.0 466:20.0 471:18.0 472:28.0 477:16.0 482:14.0 496:14.0 levoglucosan 569637 204 3169 2724705 N/A 70% 50% 0% 75% 85:775.0 87:165.0 88:163.0 89:177.0 90:42.0 91:21.0 92:2.0 95:13.0 97:132.0 98:53.0 99:731.0 100:180.0 101:2830.0 102:212.0 103:5456.0 104:270.0 105:366.0 109:317.0 111:424.0 112:33.0 113:818.0 114:131.0 115:724.0 116:1575.0 117:3643.0 118:337.0 119:568.0 120:38.0 125:69.0 126:44.0 127:263.0 129:5991.0 130:703.0 131:1830.0 132:221.0 133:3867.0 134:297.0 135:293.0 136:48.0 139:2.0 140:20.0 141:67.0 142:707.0 143:2053.0 144:218.0 145:219.0 147:6558.0 148:1314.0 149:885.0 150:45.0 151:30.0 152:134.0 153:72.0 155:1046.0 156:182.0 157:445.0 158:17.0 159:278.0 160:29.0 161:875.0 162:43.0 163:220.0 167:4.0 169:385.0 170:170.0 171:723.0 172:115.0 173:207.0 174:103.0 175:87.0 177:350.0 178:62.0 179:1.0 183:160.0 184:145.0 185:57.0 187:32.0 189:3977.0 190:805.0 191:2782.0 192:423.0 193:60.0 197:9.0 199:273.0 200:41.0 201:12.0 203:130.0 204:14366.0 205:2838.0 206:1173.0 215:94.0 216:36.0 217:10683.0 218:2168.0 219:865.0 220:238.0 229:39.0 230:12.0 231:181.0 232:38.0 233:36.0 242:41.0 243:548.0 244:83.0 245:150.0 246:42.0 260:134.0 261:58.0 262:3.0 273:79.0 317:106.0 318:9.0 332:69.0 333:1176.0 334:345.0 335:138.0 leucine 345845 158 1794 6106 C00123 100% 100% 50% 0% 86:1186.0 91:1133.0 94:62.0 97:1860.0 98:2022.0 99:683.0 100:12586.0 101:4444.0 102:32478.0 104:6759.0 105:3088.0 107:2866.0 108:496.0 109:4719.0 111:327.0 113:1591.0 114:423.0 115:2890.0 116:9750.0 117:645.0 119:20827.0 120:3522.0 121:13548.0 122:1551.0 123:10368.0 124:1092.0 128:3884.0 129:571.0 130:3830.0 132:523.0 133:190410.0 134:12073.0 135:57164.0 136:2921.0 137:40880.0 138:3944.0 139:5217.0 140:1655.0 141:166.0 142:4192.0 143:2016.0 147:12.0 150:2573.0 153:4491.0 154:38.0 155:1312.0 156:2488.0 157:2096.0 158:302270.0 159:44711.0 160:14889.0 161:3240.0 162:909.0 163:4917.0 164:1684.0 165:11749.0 166:4207.0 167:24115.0 168:3364.0 169:3701.0 170:4122.0 171:2843.0 172:1618.0 173:2177.0 176:3732.0 178:1349.0 179:7277.0 180:4833.0 181:64443.0 182:10285.0 183:22752.0 184:2406.0 185:1379.0 186:948.0 187:1238.0 188:1756.0 189:5141.0 190:2667.0 191:44146.0 192:1978.0 193:95445.0 194:8811.0 195:26061.0 196:4647.0 197:8910.0 198:3704.0 199:2703.0 200:1213.0 201:2059.0 202:3030.0 203:2672.0 204:2304.0 205:13092.0 206:3786.0 207:66746.0 208:12271.0 209:13413.0 210:7411.0 211:290047.0 212:37548.0 213:18955.0 214:3102.0 215:1873.0 216:824.0 217:506.0 218:11956.0 219:4716.0 220:1924.0 221:4247.0 222:1451.0 223:2595.0 224:861.0 225:56041.0 226:12961.0 227:19278.0 228:1759.0 229:2154.0 230:564.0 231:868.0 232:15350.0 233:4654.0 234:1790.0 235:1133.0 236:310.0 237:1748.0 238:1023.0 239:3059.0 240:805.0 241:671.0 242:159.0 244:755.0 245:447.0 246:744.0 247:189.0 248:362.0 249:220.0 250:467.0 251:774.0 252:1631.0 253:10227.0 254:3922.0 255:9048.0 256:2685.0 257:1654.0 258:71.0 259:943.0 260:3692.0 261:1249.0 262:235.0 263:657.0 264:213.0 266:372.0 267:9494.0 268:6102.0 269:14249.0 270:5542.0 271:418.0 272:1628.0 273:838.0 274:285.0 275:450.0 276:528.0 277:628.0 279:394.0 280:222.0 281:64.0 282:341.0 283:51277.0 284:17145.0 285:5815.0 286:1132.0 287:174.0 289:854.0 290:205.0 291:347.0 292:181.0 293:236.0 294:344.0 295:18.0 296:907.0 297:665.0 298:15496.0 299:456383.0 300:110054.0 301:61789.0 302:14983.0 303:5340.0 304:606.0 305:2408.0 306:1592.0 307:2406.0 308:2105.0 309:1767.0 310:1653.0 311:598.0 312:1260.0 313:7094.0 314:221935.0 315:50554.0 316:23916.0 317:4570.0 318:967.0 319:28.0 320:67.0 322:162.0 333:33.0 334:182.0 335:33.0 348:118.0 349:125.0 359:159.0 361:454.0 373:642.0 374:460.0 375:23.0 377:57.0 379:2.0 386:57.0 390:248.0 391:37.0 410:12.0 420:41.0 437:155.0 447:339.0 449:21.0 454:4.0 461:20.0 462:20.0 lauric acid 547906 117 49 3893 C02679 30% 30% 100% 88% 85:168.0 86:141.0 87:101.0 89:291.0 93:60.0 95:377.0 96:145.0 97:251.0 98:244.0 101:191.0 104:48.0 105:176.0 109:155.0 111:88.0 115:37.0 116:428.0 117:7512.0 118:665.0 119:226.0 120:42.0 122:42.0 129:2879.0 130:369.0 131:1222.0 132:1823.0 133:146.0 134:55.0 139:64.0 143:180.0 145:762.0 146:42.0 147:217.0 153:16.0 154:30.0 157:84.0 160:63.0 169:49.0 171:95.0 176:32.0 179:30.0 185:98.0 186:22.0 187:100.0 201:77.0 202:43.0 215:71.0 232:37.0 233:29.0 245:67.0 249:19.0 253:12.0 256:32.0 257:1156.0 258:137.0 269:48.0 272:35.0 273:24.0 286:16.0 350:23.0 389:23.0 393:27.0 412:26.0 417:29.0 426:21.0 436:21.0 442:29.0 444:44.0 451:21.0 457:30.0 459:32.0 461:33.0 464:14.0 473:19.0 490:25.0 495:40.0 496:35.0 lactic acid 217657 191 80 612 C01432 90% 80% 100% 88% 85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0 lactamide 265698 232 415 94220 N/A 0% 0% 40% 0% 85:1749.0 87:1762.0 89:31131.0 90:2897.0 91:1945.0 92:184.0 94:441.0 95:287.0 97:1518.0 98:396.0 99:628.0 100:51033.0 101:14200.0 102:5426.0 105:918.0 106:175.0 107:253.0 109:199.0 111:174.0 114:3184.0 115:2023.0 116:1645.0 117:30102.0 118:3480.0 119:2258.0 120:148.0 121:163.0 123:194.0 124:623.0 125:101.0 126:730.0 128:628.0 129:423.0 130:2586.0 136:194.0 137:92.0 140:32.0 141:54.0 144:2161.0 145:390.0 147:8890.0 151:572.0 153:61.0 156:15.0 158:1103.0 159:213.0 163:1095.0 164:72.0 165:186.0 168:31.0 169:199.0 170:80.0 172:93.0 173:190.0 175:251.0 177:106.0 178:68.0 179:177.0 181:82.0 183:37.0 186:119.0 188:1259.0 189:361.0 190:3313.0 191:2908.0 192:787.0 193:560.0 194:110.0 195:43.0 200:170.0 201:75.0 202:64.0 203:104.0 204:571.0 208:38.0 209:23.0 210:24.0 215:30.0 216:219.0 217:385.0 218:117.0 219:107.0 228:31.0 230:47.0 231:38.0 232:9768.0 233:1998.0 234:820.0 244:20.0 248:4919.0 249:1028.0 250:480.0 251:341.0 252:90.0 258:53.0 263:449.0 264:84.0 267:1470.0 268:359.0 269:224.0 271:36.0 273:23.0 303:21.0 311:32.0 312:16.0 324:25.0 330:32.0 351:26.0 355:236.0 357:150.0 376:17.0 381:15.0 405:30.0 409:32.0 427:21.0 442:26.0 447:17.0 448:19.0 450:32.0 453:19.0 456:18.0 458:13.0 468:19.0 475:26.0 477:55.0 479:26.0 481:21.0 483:41.0 496:15.0 499:16.0 kynurenic acid 726186 231 119053 3845 C01717 0% 0% 0% 63% 85:781.0 86:1357.0 87:2492.0 88:5156.0 89:8929.0 90:1258.0 91:2822.0 92:862.0 93:1829.0 94:778.0 97:206.0 98:494.0 99:2711.0 100:5342.0 101:5061.0 102:2351.0 103:4503.0 104:1702.0 105:4045.0 106:602.0 107:467.0 108:840.0 109:259.0 110:618.0 112:77.0 113:2061.0 114:5278.0 115:19413.0 116:5389.0 117:3059.0 118:859.0 119:2308.0 120:604.0 121:700.0 122:3920.0 123:620.0 124:82.0 125:88.0 126:859.0 127:5496.0 128:4252.0 129:2312.0 130:7007.0 131:6317.0 132:1888.0 133:4529.0 134:1027.0 135:728.0 136:134.0 137:718.0 139:221.0 140:5172.0 141:2340.0 142:3249.0 143:4592.0 144:7873.0 145:4417.0 146:1737.0 147:5877.0 148:1499.0 150:112.0 151:258.0 152:2492.0 153:270.0 154:1147.0 155:556.0 156:3861.0 157:1525.0 158:7568.0 159:2894.0 160:1533.0 161:140.0 162:340.0 163:87.0 164:51.0 166:54.0 167:260.0 168:439.0 169:627.0 170:3758.0 171:993.0 172:3506.0 173:1488.0 174:584.0 175:115.0 176:186.0 177:106.0 182:90.0 183:303.0 184:2339.0 185:1786.0 186:10156.0 187:2118.0 188:1597.0 189:429.0 190:295.0 192:51.0 193:116.0 196:185.0 197:144.0 198:760.0 199:604.0 200:6803.0 201:1781.0 202:8375.0 203:1501.0 204:959.0 206:59.0 208:72.0 210:130.0 211:96.0 212:257.0 213:427.0 214:9766.0 215:3199.0 216:14109.0 217:8804.0 218:3070.0 219:791.0 220:248.0 221:30.0 222:13.0 224:65.0 226:73.0 227:93.0 228:388.0 229:938.0 230:2698.0 231:78816.0 232:17646.0 233:4266.0 234:271.0 235:74.0 240:35.0 241:39.0 242:579.0 243:450.0 244:1933.0 245:4723.0 246:3701.0 247:757.0 248:69.0 250:21.0 251:28.0 254:17.0 255:30.0 256:175.0 257:89.0 258:1178.0 259:403.0 260:506.0 261:335.0 263:20.0 272:1323.0 273:397.0 274:3763.0 275:1127.0 276:444.0 277:126.0 280:28.0 283:33.0 284:124.0 285:114.0 286:837.0 287:920.0 288:17273.0 289:12196.0 290:10670.0 291:3169.0 292:912.0 293:191.0 298:16.0 301:11.0 302:1899.0 303:1579.0 304:26467.0 305:10941.0 306:4016.0 307:954.0 308:198.0 309:40.0 316:886.0 317:2795.0 318:65275.0 319:22584.0 320:8040.0 321:1571.0 322:310.0 323:38.0 330:37.0 331:106.0 332:2755.0 333:5239.0 334:1884.0 335:392.0 336:130.0 337:22.0 341:16.0 401:37.0 402:10.0 482:15.0 ketohexose 627414 307 16813 439312 C00795 30% 40% 0% 0% 86:98.0 89:2433.0 90:52.0 100:571.0 103:21582.0 104:1949.0 105:850.0 110:64.0 113:20.0 114:86.0 117:1212.0 142:44.0 163:412.0 164:32.0 172:447.0 173:138.0 174:51.0 184:57.0 189:815.0 190:116.0 197:21.0 200:10.0 201:114.0 202:65.0 205:222.0 214:112.0 216:35.0 217:8093.0 218:1576.0 219:397.0 220:34.0 221:96.0 225:24.0 244:27.0 256:36.0 261:19.0 262:14.0 263:50.0 275:42.0 277:708.0 278:223.0 279:88.0 280:35.0 282:71.0 287:88.0 288:35.0 289:13.0 290:7.0 292:4.0 306:31.0 307:3070.0 308:838.0 309:356.0 310:48.0 316:22.0 328:12.0 335:33.0 341:21.0 345:2.0 360:10.0 364:260.0 365:33.0 366:5.0 378:14.0 387:14.0 399:2.0 401:2.0 435:3.0 444:13.0 475:2.0 481:16.0 keto-hexonic acid 645885 349 146263 50 N/A 0% 0% 0% 63% 85:1391.0 86:1422.0 87:353.0 89:11231.0 90:1548.0 92:116.0 99:339.0 101:3098.0 102:2126.0 103:53773.0 104:7160.0 105:3555.0 107:521.0 108:260.0 113:1610.0 114:1179.0 115:2081.0 116:1833.0 117:9104.0 118:1659.0 119:1164.0 124:293.0 127:1188.0 129:11958.0 131:3623.0 132:728.0 133:11302.0 134:1781.0 135:1041.0 142:483.0 143:2808.0 144:1110.0 145:1726.0 147:41093.0 148:5649.0 149:2975.0 150:786.0 151:1392.0 157:3308.0 158:1340.0 160:489.0 161:700.0 162:240.0 163:2332.0 166:121.0 167:250.0 168:316.0 169:948.0 170:158.0 171:235.0 172:5776.0 173:1585.0 174:1282.0 175:1121.0 177:1362.0 178:616.0 183:125.0 184:925.0 186:8469.0 187:1881.0 188:3067.0 189:5700.0 190:508.0 191:2412.0 192:603.0 194:393.0 200:489.0 201:9410.0 202:2457.0 203:1492.0 204:3188.0 205:1957.0 206:1299.0 207:1363.0 210:385.0 214:740.0 215:538.0 216:684.0 217:15279.0 218:2401.0 219:2078.0 221:2237.0 222:580.0 223:821.0 224:184.0 225:97.0 226:350.0 230:765.0 231:1491.0 232:283.0 233:159.0 235:694.0 236:193.0 237:190.0 238:114.0 239:92.0 240:388.0 242:643.0 249:133.0 253:48.0 254:23.0 255:223.0 256:372.0 258:569.0 259:529.0 260:120.0 261:134.0 265:99.0 268:249.0 269:258.0 275:130.0 276:640.0 277:1858.0 278:814.0 279:499.0 280:69.0 288:423.0 289:480.0 291:555.0 294:60.0 297:29.0 298:17.0 300:49.0 302:128.0 304:151.0 307:2260.0 308:750.0 309:390.0 314:430.0 320:1749.0 321:288.0 331:590.0 342:86.0 344:92.0 349:8903.0 350:2725.0 351:1286.0 352:296.0 353:82.0 357:130.0 363:95.0 373:60.0 374:50.0 377:85.0 378:891.0 379:371.0 380:160.0 388:48.0 390:243.0 391:45.0 423:36.0 462:46.0 isothreonic acid 489385 292 1679 151152 C00639 80% 40% 100% 100% 85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0 isoribose 558730 217 3252 10975657 N/A 0% 0% 0% 75% 86:74.0 88:53.0 89:761.0 90:49.0 91:78.0 100:426.0 101:99.0 102:35.0 103:5979.0 104:531.0 105:61.0 107:214.0 110:94.0 112:54.0 114:269.0 117:635.0 120:4.0 128:67.0 129:439.0 131:214.0 133:253.0 140:14.0 142:67.0 143:208.0 144:147.0 145:66.0 146:137.0 147:1373.0 148:298.0 152:1.0 156:3.0 157:93.0 166:2.0 167:13.0 170:66.0 174:316.0 175:65.0 182:39.0 184:244.0 185:68.0 186:10.0 189:281.0 190:66.0 191:134.0 198:60.0 202:70.0 204:143.0 205:42.0 211:9.0 212:30.0 217:2670.0 218:522.0 219:108.0 221:13.0 230:12.0 231:25.0 232:72.0 233:11.0 237:11.0 245:14.0 247:27.0 254:3.0 256:1.0 260:6.0 267:59.0 276:13.0 277:93.0 284:16.0 288:10.0 290:59.0 291:29.0 298:10.0 302:24.0 307:724.0 308:171.0 309:46.0 313:7.0 329:8.0 336:8.0 339:13.0 342:56.0 343:7.0 344:23.0 345:4.0 361:6.0 370:7.0 381:3.0 404:36.0 431:1.0 437:4.0 440:8.0 463:4.0 466:11.0 481:2.0 484:11.0 isoleucine 359251 158 15 6306 C00407 100% 100% 100% 0% 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 isohexonic acid 698302 333 100866 604 N/A 60% 100% 0% 38% 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 isocitric acid 616323 245 12267 5318532 C00451 0% 0% 80% 63% 89:522.0 90:180.0 95:584.0 97:191.0 98:207.0 99:600.0 101:378.0 102:3.0 103:489.0 106:964.0 109:156.0 112:78.0 113:859.0 114:122.0 116:611.0 118:39.0 119:171.0 121:116.0 125:52.0 127:331.0 128:413.0 129:390.0 133:1883.0 136:574.0 140:130.0 143:846.0 144:381.0 145:464.0 147:7317.0 148:543.0 149:1044.0 150:416.0 151:31.0 155:15.0 156:300.0 157:980.0 158:167.0 159:58.0 161:79.0 163:99.0 167:4.0 169:358.0 174:23.0 177:527.0 179:51.0 182:73.0 186:562.0 187:271.0 189:171.0 190:155.0 191:751.0 203:478.0 204:1106.0 205:217.0 206:37.0 209:96.0 212:147.0 213:334.0 214:84.0 215:194.0 217:603.0 218:16.0 219:418.0 221:318.0 222:144.0 225:13.0 230:115.0 232:51.0 234:1.0 237:28.0 241:124.0 243:85.0 245:8570.0 246:2271.0 247:891.0 248:163.0 249:9.0 251:4.0 252:3.0 256:29.0 259:158.0 260:70.0 261:13.0 262:5.0 265:158.0 268:5.0 269:1.0 271:22.0 272:235.0 274:378.0 275:413.0 276:136.0 282:1.0 283:17.0 284:12.0 285:346.0 286:125.0 287:187.0 289:72.0 290:20.0 291:63.0 292:1.0 297:26.0 298:2.0 299:57.0 303:320.0 304:99.0 306:54.0 308:37.0 310:49.0 313:28.0 317:41.0 318:40.0 319:3146.0 320:1387.0 321:547.0 322:126.0 323:20.0 325:164.0 331:31.0 334:73.0 337:59.0 338:19.0 339:3.0 341:157.0 347:108.0 348:287.0 349:44.0 351:12.0 356:1.0 362:1.0 365:106.0 374:20.0 375:437.0 376:528.0 377:261.0 378:55.0 379:33.0 384:10.0 388:1.0 389:6.0 390:207.0 391:62.0 394:46.0 395:19.0 398:32.0 401:44.0 410:1.0 413:1.0 419:9.0 429:2.0 434:2.0 438:32.0 444:1.0 460:1.0 464:62.0 465:82.0 466:49.0 467:32.0 468:41.0 475:8.0 477:1.0 480:1.0 481:31.0 483:1.0 489:1.0 499:1.0 inosine 897434 230 84524 6021 C00294 100% 100% 0% 0% 85:1568.0 86:780.0 87:1166.0 88:560.0 89:1904.0 91:15501.0 92:2918.0 93:6326.0 94:1647.0 95:2401.0 97:1081.0 98:220.0 99:1165.0 100:804.0 101:3341.0 102:808.0 103:15276.0 104:2320.0 105:6001.0 106:3197.0 107:1491.0 108:2478.0 109:746.0 110:1136.0 111:1921.0 112:413.0 113:1448.0 114:353.0 115:3043.0 116:2998.0 117:9407.0 118:1635.0 119:4572.0 120:1119.0 121:826.0 122:365.0 123:390.0 124:342.0 125:560.0 126:410.0 127:944.0 128:745.0 129:6916.0 130:1540.0 131:5401.0 132:1978.0 133:6175.0 134:1052.0 135:1120.0 136:222.0 137:272.0 138:1040.0 139:344.0 140:191.0 141:849.0 142:811.0 143:2861.0 144:777.0 145:2410.0 146:921.0 147:12798.0 148:2083.0 149:1405.0 150:419.0 151:246.0 152:120.0 153:663.0 154:185.0 155:440.0 156:241.0 157:1526.0 158:407.0 159:1184.0 160:321.0 161:428.0 162:405.0 163:457.0 164:145.0 165:346.0 166:1117.0 167:411.0 168:208.0 169:2730.0 170:519.0 171:882.0 173:691.0 174:54.0 175:375.0 176:164.0 177:435.0 178:113.0 179:219.0 180:252.0 181:424.0 182:97.0 183:269.0 185:224.0 187:237.0 189:984.0 190:216.0 191:464.0 192:533.0 193:8163.0 194:1429.0 195:390.0 196:128.0 197:189.0 198:108.0 199:326.0 200:119.0 201:222.0 202:120.0 203:192.0 204:365.0 205:434.0 206:405.0 207:1541.0 208:616.0 209:2943.0 210:178.0 211:105.0 212:99.0 213:151.0 215:648.0 216:149.0 217:14712.0 218:2569.0 219:1558.0 220:193.0 221:491.0 222:49.0 223:102.0 224:30.0 225:64.0 226:46.0 227:82.0 229:294.0 230:10605.0 231:2623.0 232:1108.0 233:219.0 234:54.0 235:174.0 236:65.0 237:4677.0 238:892.0 239:211.0 241:29.0 242:28.0 243:3063.0 244:783.0 245:7719.0 246:1654.0 247:734.0 248:192.0 249:188.0 250:21.0 251:82.0 252:42.0 254:26.0 257:230.0 258:750.0 259:3915.0 260:723.0 261:413.0 262:30.0 263:135.0 265:906.0 266:226.0 267:276.0 268:37.0 276:34.0 278:44.0 279:101.0 280:1223.0 281:4422.0 282:1184.0 283:433.0 284:94.0 291:143.0 292:91.0 293:26.0 294:88.0 295:35.0 296:32.0 299:31.0 305:29.0 306:92.0 307:1260.0 308:271.0 309:291.0 310:14.0 311:66.0 312:10.0 317:31.0 318:22.0 319:64.0 320:133.0 321:116.0 322:119.0 323:779.0 324:199.0 326:11.0 327:15.0 331:13.0 333:103.0 335:325.0 336:60.0 337:52.0 338:133.0 339:61.0 347:48.0 348:564.0 349:219.0 350:68.0 351:53.0 361:52.0 362:25.0 363:184.0 364:62.0 366:9.0 377:55.0 379:48.0 394:15.0 395:329.0 396:139.0 397:11.0 424:12.0 437:5.0 452:49.0 453:187.0 454:90.0 465:36.0 466:74.0 467:21.0 468:21.0 469:23.0 indole-3-propionate 732249 202 112556 N/A 50% 50% 50% 13% 87:70.0 88:158.0 89:68.0 90:41.0 91:71.0 92:64.0 95:39.0 97:42.0 98:35.0 99:26.0 100:39.0 101:366.0 102:341.0 103:158.0 105:171.0 106:49.0 107:35.0 110:22.0 112:28.0 115:425.0 116:1095.0 117:386.0 118:130.0 119:72.0 120:57.0 121:56.0 122:61.0 125:26.0 126:56.0 128:201.0 129:687.0 130:640.0 131:205.0 132:135.0 133:93.0 134:96.0 135:71.0 136:49.0 138:51.0 140:47.0 141:68.0 142:207.0 143:295.0 144:241.0 145:308.0 146:90.0 147:753.0 149:66.0 150:55.0 151:41.0 153:47.0 155:49.0 156:195.0 158:68.0 159:99.0 160:163.0 161:79.0 163:41.0 165:39.0 167:39.0 168:38.0 169:99.0 170:310.0 171:99.0 172:150.0 173:63.0 174:112.0 176:37.0 177:29.0 179:36.0 182:67.0 183:70.0 184:201.0 185:101.0 186:241.0 187:89.0 189:79.0 190:28.0 198:83.0 199:65.0 200:716.0 201:143.0 202:18044.0 203:3036.0 204:772.0 205:133.0 207:56.0 214:59.0 215:553.0 216:280.0 218:42.0 222:18.0 223:31.0 226:39.0 227:39.0 228:60.0 229:33.0 232:29.0 233:21.0 234:19.0 235:49.0 236:45.0 237:36.0 238:55.0 239:52.0 240:27.0 241:45.0 242:49.0 244:85.0 247:32.0 249:28.0 254:14.0 256:33.0 257:30.0 259:27.0 260:49.0 263:25.0 264:36.0 265:28.0 266:24.0 267:32.0 268:33.0 270:26.0 273:17.0 274:21.0 276:31.0 277:26.0 279:26.0 286:24.0 288:12.0 289:41.0 290:22.0 291:18.0 292:19.0 293:35.0 294:28.0 295:33.0 301:46.0 302:36.0 303:27.0 306:22.0 307:23.0 310:30.0 313:20.0 315:27.0 316:28.0 323:37.0 326:33.0 327:21.0 328:40.0 332:42.0 333:1256.0 334:580.0 335:210.0 336:92.0 337:24.0 338:41.0 339:30.0 340:25.0 341:32.0 343:14.0 347:21.0 350:25.0 351:39.0 354:49.0 355:24.0 356:25.0 361:32.0 363:25.0 370:50.0 376:33.0 389:24.0 392:28.0 396:15.0 402:24.0 403:15.0 406:32.0 408:23.0 410:27.0 411:32.0 413:21.0 415:19.0 417:41.0 419:35.0 423:34.0 426:38.0 427:34.0 428:17.0 432:30.0 433:23.0 434:20.0 436:37.0 438:41.0 439:20.0 440:34.0 442:37.0 443:28.0 445:51.0 446:32.0 448:35.0 449:32.0 450:35.0 451:20.0 452:42.0 454:27.0 456:62.0 457:29.0 458:42.0 460:23.0 461:25.0 464:34.0 466:18.0 467:35.0 470:17.0 471:42.0 472:42.0 475:43.0 481:29.0 482:25.0 484:25.0 487:44.0 493:38.0 495:34.0 497:27.0 498:32.0 499:22.0 indole-3-lactate 764586 202 724 92904 C02043 50% 50% 100% 100% 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 indole-3-acetate 684929 202 69 802 C00954 0% 0% 0% 88% 85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0 hypoxanthine 619128 265 1663 790 C00262 100% 100% 0% 0% 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 hydroxylamine 255241 146 139 787 C00192 100% 100% 100% 100% 85:633.0 86:2313.0 87:825.0 88:529.0 91:101.0 92:48.0 96:39.0 99:99.0 100:1181.0 101:208.0 103:445.0 105:237.0 109:19.0 116:169.0 117:579.0 118:114.0 119:2103.0 120:482.0 121:248.0 124:18.0 126:27.0 129:42.0 131:1281.0 132:298.0 133:4524.0 135:417.0 136:79.0 142:20.0 144:27.0 145:78.0 146:4294.0 147:2233.0 148:673.0 149:132.0 161:231.0 172:17.0 187:19.0 188:77.0 190:14.0 204:105.0 205:68.0 238:22.0 240:12.0 250:163.0 251:91.0 252:19.0 253:25.0 270:16.0 321:15.0 346:16.0 355:58.0 478:14.0 hydroxycarbamate NIST 325318 278 130396 16639161 N/A 100% 100% 100% 75% 86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0 hydrocinnamic acid 435454 104 20902 N/A 70% 60% 10% 0% 86:63.0 91:1145.0 95:19.0 97:37.0 99:104.0 100:175.0 103:353.0 104:3338.0 105:440.0 111:28.0 113:29.0 115:122.0 118:50.0 119:36.0 120:28.0 121:28.0 125:41.0 130:63.0 132:44.0 135:49.0 146:14.0 147:793.0 150:15.0 158:22.0 160:55.0 163:51.0 168:45.0 169:37.0 170:18.0 183:18.0 184:30.0 186:39.0 188:37.0 190:36.0 198:26.0 200:7.0 207:364.0 209:11.0 211:24.0 213:27.0 216:41.0 219:18.0 220:23.0 222:206.0 223:56.0 226:19.0 232:68.0 234:22.0 239:24.0 242:25.0 246:19.0 248:36.0 250:78.0 251:42.0 252:36.0 253:43.0 256:25.0 261:25.0 265:31.0 266:27.0 283:32.0 288:42.0 289:17.0 296:33.0 302:21.0 304:31.0 305:28.0 307:31.0 308:32.0 310:13.0 311:19.0 314:35.0 323:27.0 324:13.0 330:21.0 336:35.0 340:35.0 347:31.0 348:39.0 377:28.0 396:21.0 401:44.0 403:19.0 405:19.0 410:21.0 412:20.0 414:24.0 415:38.0 416:20.0 419:14.0 421:40.0 424:32.0 428:21.0 431:24.0 437:29.0 441:14.0 443:21.0 447:28.0 448:22.0 449:23.0 453:21.0 457:12.0 458:30.0 459:20.0 461:42.0 470:38.0 474:35.0 475:22.0 485:33.0 488:25.0 493:23.0 495:26.0 498:24.0 histidine 663790 154 150 6274 C00135 70% 30% 80% 0% 85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 hippuric acid 637795 206 12269 464 C01586 0% 0% 30% 63% 86:111.0 88:777.0 89:644.0 90:622.0 91:366.0 92:365.0 98:44.0 100:404.0 102:119.0 103:245.0 104:181.0 105:18740.0 106:1705.0 107:5165.0 109:390.0 110:541.0 114:316.0 116:175.0 117:617.0 118:529.0 122:30.0 126:299.0 127:468.0 128:143.0 130:3045.0 131:117.0 134:5847.0 135:151.0 136:281.0 137:24.0 139:65.0 140:29.0 146:258.0 161:24.0 163:17.0 169:80.0 171:181.0 177:191.0 178:25.0 184:275.0 185:19.0 186:148.0 187:1.0 189:93.0 190:1002.0 192:323.0 206:8243.0 207:1833.0 208:130.0 217:167.0 218:41.0 236:877.0 237:188.0 247:16.0 292:11.0 307:22.0 331:2.0 479:5.0 hexuronic acid 667373 160 4554 152867 N/A 100% 100% 100% 100% 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 hexitol 704741 217 255 453 C00392 30% 30% 100% 100% 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 hexadecane 525964 85 120765 11006 N/A 30% 30% 100% 0% 85:9049.0 86:474.0 96:64.0 97:771.0 98:732.0 99:2204.0 100:118.0 105:50.0 111:163.0 112:300.0 113:862.0 114:67.0 115:47.0 122:34.0 126:283.0 127:368.0 140:260.0 141:206.0 149:531.0 150:50.0 155:194.0 168:80.0 169:148.0 177:80.0 182:65.0 183:56.0 188:25.0 195:20.0 219:23.0 226:170.0 256:19.0 258:32.0 264:22.0 282:30.0 283:22.0 284:21.0 349:17.0 360:37.0 372:29.0 376:40.0 396:38.0 424:41.0 448:15.0 472:30.0 491:33.0 495:31.0 heptadecanoic acid 751309 117 727 10465 N/A 60% 50% 100% 0% 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 guanine 744307 352 2519 764 C00242 100% 80% 0% 0% 85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0 glycyl proline 691357 174 18496 3013625 N/A 0% 30% 0% 0% 85:52.0 86:302.0 100:252.0 103:30.0 172:26.0 173:12.0 174:1192.0 175:118.0 176:13.0 268:7.0 306:8.0 331:18.0 374:29.0 glycolic acid 227409 177 18228 757 C00160 100% 100% 100% 100% 86:54.0 87:18.0 88:223.0 91:17.0 95:5.0 99:3.0 100:52.0 101:27.0 102:2371.0 103:259.0 107:421.0 108:12.0 110:254.0 111:4.0 116:138.0 117:797.0 118:232.0 119:36.0 120:30.0 128:19.0 129:67.0 130:218.0 131:416.0 132:203.0 133:578.0 134:528.0 135:212.0 145:22.0 146:20.0 147:5456.0 148:881.0 149:494.0 159:3.0 161:210.0 162:6.0 173:956.0 174:58.0 175:18.0 177:675.0 178:165.0 179:2.0 184:133.0 185:18.0 205:434.0 206:11.0 309:25.0 316:1.0 320:2.0 424:19.0 glycocyamine 511016 171 34141 763 C00581 0% 0% 0% 63% 85:96.0 86:63.0 87:87.0 88:98.0 89:214.0 90:47.0 91:59.0 98:116.0 99:304.0 100:1350.0 101:81.0 102:142.0 103:293.0 108:32.0 110:406.0 111:68.0 113:244.0 114:142.0 115:2023.0 116:301.0 117:175.0 119:17.0 126:75.0 127:282.0 128:123.0 129:126.0 130:567.0 131:241.0 132:104.0 134:496.0 136:20.0 139:131.0 140:18.0 141:351.0 142:61.0 143:1019.0 144:221.0 146:39.0 147:284.0 148:157.0 149:3.0 152:7.0 155:81.0 157:145.0 158:192.0 159:60.0 170:36.0 171:5616.0 172:956.0 173:491.0 174:90.0 176:7.0 182:6.0 183:34.0 184:222.0 185:1121.0 186:839.0 187:168.0 188:50.0 198:681.0 199:226.0 200:89.0 201:22.0 205:12.0 216:7.0 226:77.0 227:1.0 229:60.0 241:70.0 242:4.0 243:33.0 245:29.0 254:13.0 256:72.0 258:10.0 259:56.0 273:26.0 275:13.0 284:6.0 286:290.0 287:76.0 288:39.0 291:8.0 300:7.0 302:30.0 314:346.0 315:75.0 316:56.0 329:1315.0 330:332.0 331:93.0 332:24.0 363:1.0 365:12.0 368:9.0 371:45.0 388:23.0 423:9.0 485:4.0 491:8.0 494:29.0 glycine 368707 248 6 750 C00037 100% 100% 100% 100% 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 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0% 85:591.0 86:125.0 87:230.0 89:1529.0 90:113.0 91:74.0 92:56.0 96:110.0 99:117.0 100:444.0 101:1245.0 102:434.0 103:1045.0 104:171.0 105:356.0 106:154.0 107:109.0 110:75.0 111:55.0 113:138.0 114:339.0 115:308.0 116:297.0 117:400.0 118:107.0 119:221.0 120:45.0 124:58.0 126:145.0 127:71.0 129:2122.0 130:618.0 131:783.0 133:2214.0 134:310.0 135:456.0 136:19.0 137:135.0 138:115.0 139:40.0 142:86.0 143:360.0 145:279.0 147:5009.0 148:755.0 149:587.0 150:102.0 151:178.0 152:18.0 154:80.0 155:76.0 157:1154.0 158:100.0 159:162.0 160:2812.0 161:575.0 162:149.0 165:73.0 167:58.0 168:23.0 169:49.0 172:20.0 174:74.0 177:47.0 181:196.0 183:41.0 184:28.0 185:34.0 186:167.0 189:316.0 190:94.0 191:434.0 192:71.0 193:159.0 195:227.0 199:9.0 200:33.0 201:52.0 203:100.0 204:293.0 205:197.0 207:344.0 208:92.0 209:96.0 211:1031.0 212:238.0 213:88.0 215:103.0 216:149.0 217:833.0 218:159.0 219:113.0 224:22.0 225:84.0 227:117.0 228:146.0 229:98.0 230:128.0 231:43.0 232:76.0 235:19.0 238:23.0 240:28.0 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230:6.0 231:2.0 232:8.0 234:10.0 236:5.0 237:2.0 238:2.0 239:3.0 240:4.0 241:6.0 242:25.0 243:5.0 244:25.0 245:6144.0 246:1209.0 247:492.0 248:77.0 249:8.0 250:5.0 251:13.0 252:2.0 253:6.0 254:6.0 255:2.0 256:8.0 258:4.0 259:12.0 260:9.0 261:2.0 263:1.0 264:6.0 265:3.0 266:4.0 269:2.0 270:3.0 272:4.0 273:6.0 275:1.0 276:3.0 277:3.0 279:5.0 280:19.0 281:7.0 283:19.0 284:2.0 285:7.0 287:1.0 288:2.0 290:2.0 291:7.0 296:3.0 297:3.0 298:2.0 299:1.0 300:7.0 301:5.0 302:1.0 304:3.0 305:5.0 306:4.0 307:14.0 308:6.0 310:2.0 311:4.0 312:5.0 313:5.0 315:5.0 316:3.0 317:1.0 318:5.0 319:1.0 320:6.0 322:1.0 323:10.0 325:12.0 327:9.0 328:3.0 332:1.0 334:2.0 335:9.0 336:2.0 338:3.0 339:3.0 340:6.0 341:3.0 342:1.0 343:2.0 344:6.0 346:5.0 347:1.0 351:2.0 352:3.0 355:1.0 358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0 fucose 578299 160 3009 439650 C02095 100% 90% 100% 100% 85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0 ferulic acid 732779 338 14814 445858 C01494 90% 100% 0% 63% 85:35.0 86:52.0 87:36.0 88:252.0 89:926.0 90:120.0 91:235.0 92:43.0 93:27.0 94:29.0 95:40.0 97:6.0 98:21.0 99:29.0 101:30.0 102:222.0 103:196.0 104:38.0 105:67.0 106:8.0 107:131.0 109:38.0 110:53.0 111:14.0 112:24.0 114:2.0 115:318.0 116:103.0 117:412.0 118:150.0 119:161.0 120:2.0 121:50.0 122:3.0 123:12.0 125:13.0 126:30.0 127:39.0 128:15.0 129:111.0 130:123.0 131:114.0 132:24.0 133:221.0 134:130.0 135:188.0 136:22.0 137:52.0 138:16.0 139:213.0 140:21.0 141:16.0 142:4.0 143:7.0 144:3.0 145:368.0 146:87.0 147:263.0 148:120.0 149:121.0 150:26.0 151:20.0 154:178.0 156:4.0 158:16.0 159:52.0 160:288.0 161:215.0 162:6.0 163:109.0 164:32.0 165:43.0 166:11.0 168:1.0 169:6.0 170:1.0 171:3.0 173:37.0 174:31.0 175:429.0 176:75.0 177:68.0 178:31.0 179:340.0 180:59.0 181:2.0 182:9.0 184:7.0 185:1.0 186:3.0 187:15.0 188:34.0 189:102.0 190:274.0 191:459.0 192:229.0 193:108.0 194:2.0 195:12.0 196:13.0 199:5.0 200:2.0 201:5.0 202:27.0 203:230.0 204:96.0 205:94.0 206:20.0 207:62.0 208:13.0 209:126.0 210:16.0 211:2.0 212:1.0 215:8.0 216:5.0 217:60.0 218:268.0 219:506.0 220:104.0 221:80.0 222:42.0 223:27.0 224:3.0 226:8.0 227:2.0 228:14.0 231:6.0 232:20.0 233:104.0 234:25.0 235:15.0 236:30.0 238:12.0 239:2.0 241:4.0 242:2.0 243:9.0 244:1.0 247:20.0 248:23.0 249:1141.0 250:206.0 251:91.0 252:1.0 253:6.0 254:10.0 255:9.0 261:3.0 262:9.0 263:51.0 264:59.0 265:49.0 266:10.0 267:1.0 268:14.0 272:6.0 273:16.0 274:1.0 275:5.0 276:6.0 279:275.0 280:111.0 281:79.0 282:18.0 283:7.0 284:18.0 285:5.0 289:5.0 290:2.0 291:5.0 292:7.0 293:924.0 294:259.0 295:115.0 296:25.0 297:12.0 300:8.0 301:9.0 302:10.0 305:18.0 306:10.0 307:56.0 308:1042.0 309:369.0 310:109.0 311:34.0 312:18.0 313:4.0 314:10.0 316:2.0 318:9.0 319:3.0 322:31.0 323:1043.0 324:356.0 325:113.0 326:29.0 327:5.0 328:2.0 329:14.0 330:7.0 331:23.0 332:20.0 334:5.0 335:3.0 336:16.0 337:44.0 338:1248.0 339:374.0 340:144.0 341:46.0 342:2.0 343:5.0 345:5.0 346:1.0 347:9.0 349:7.0 354:4.0 356:1.0 357:1.0 358:13.0 359:4.0 360:3.0 362:5.0 363:1.0 366:8.0 367:12.0 369:4.0 370:12.0 371:1.0 372:4.0 373:5.0 375:6.0 377:4.0 378:3.0 379:6.0 381:2.0 387:6.0 390:1.0 392:7.0 394:1.0 397:2.0 398:3.0 399:7.0 406:2.0 412:13.0 414:2.0 415:1.0 416:2.0 417:5.0 418:6.0 421:2.0 422:3.0 423:6.0 424:5.0 428:12.0 431:10.0 432:1.0 434:3.0 437:4.0 438:3.0 439:2.0 440:6.0 441:3.0 442:1.0 444:1.0 447:1.0 448:2.0 449:13.0 450:11.0 451:13.0 452:3.0 455:5.0 458:9.0 459:1.0 460:7.0 461:1.0 464:2.0 466:4.0 468:9.0 469:16.0 470:4.0 471:5.0 472:4.0 474:10.0 475:1.0 477:2.0 479:1.0 480:1.0 481:2.0 485:9.0 486:6.0 487:10.0 488:2.0 489:3.0 490:6.0 491:3.0 497:5.0 499:9.0 500:4.0 ethanolamine 344719 174 3212 700 C00189 90% 100% 0% 38% 85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0 erythrose 443306 205 102661 439574 C01796 90% 80% 0% 25% 85:252.0 86:309.0 87:286.0 88:262.0 89:3396.0 90:347.0 98:95.0 99:207.0 100:1047.0 101:1152.0 102:512.0 103:2966.0 104:321.0 105:570.0 111:37.0 112:126.0 113:92.0 114:259.0 115:522.0 116:243.0 117:8801.0 118:811.0 119:677.0 120:43.0 121:19.0 125:24.0 126:85.0 127:101.0 128:90.0 129:712.0 130:1223.0 131:821.0 132:198.0 133:2835.0 134:401.0 135:233.0 140:40.0 141:30.0 142:111.0 143:111.0 144:41.0 145:75.0 146:37.0 147:12953.0 148:2079.0 149:1057.0 150:150.0 151:63.0 154:58.0 155:51.0 156:30.0 157:39.0 158:165.0 160:395.0 161:1979.0 162:253.0 163:560.0 164:55.0 169:17.0 170:38.0 172:75.0 173:90.0 174:34.0 175:128.0 177:231.0 178:37.0 179:24.0 182:25.0 183:24.0 184:38.0 185:26.0 186:132.0 188:50.0 189:213.0 190:44.0 192:28.0 193:35.0 195:19.0 200:94.0 201:105.0 202:64.0 203:124.0 204:154.0 205:5285.0 206:1027.0 207:402.0 208:61.0 215:24.0 216:165.0 217:158.0 218:79.0 219:24.0 221:59.0 223:21.0 228:52.0 229:28.0 230:19.0 231:94.0 232:55.0 233:175.0 234:112.0 244:42.0 245:21.0 260:113.0 261:26.0 262:156.0 263:41.0 287:19.0 288:16.0 291:42.0 298:20.0 303:19.0 304:12.0 307:21.0 319:34.0 327:22.0 329:18.0 335:18.0 350:32.0 357:23.0 400:19.0 470:17.0 erythritol 471922 217 92 222285 C00503 100% 100% 20% 100% 86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0 enolpyruvate NIST 234394 217 16823 1005 C00074 90% 70% 0% 25% 85:72.0 86:319.0 87:712.0 88:700.0 89:28.0 90:24.0 91:16.0 92:32.0 93:3.0 97:16.0 99:126.0 100:271.0 101:92.0 102:495.0 103:57.0 104:47.0 105:38.0 106:90.0 107:819.0 108:294.0 110:702.0 111:342.0 113:543.0 114:39.0 115:324.0 118:82.0 120:96.0 124:11.0 125:301.0 126:257.0 127:693.0 130:102.0 131:827.0 133:419.0 134:585.0 136:215.0 137:19.0 143:30.0 144:43.0 146:3.0 147:26175.0 148:4289.0 149:2351.0 150:45.0 151:100.0 152:39.0 153:16.0 166:2.0 168:74.0 171:16.0 173:92.0 180:3.0 184:366.0 185:177.0 186:52.0 189:740.0 190:150.0 198:30.0 199:85.0 201:124.0 202:1.0 209:13.0 213:32.0 215:31.0 217:3207.0 218:576.0 219:243.0 228:13.0 244:71.0 245:10.0 246:7.0 253:4.0 255:35.0 262:4.0 266:6.0 269:4.0 274:14.0 277:3.0 280:18.0 288:14.0 318:18.0 326:4.0 331:11.0 332:3.0 336:24.0 340:10.0 346:2.0 359:21.0 361:4.0 363:1.0 367:7.0 376:18.0 379:3.0 380:1.0 382:2.0 385:12.0 387:2.0 391:5.0 395:1.0 399:4.0 402:10.0 404:5.0 407:2.0 412:1.0 413:20.0 414:3.0 415:1.0 427:1.0 429:22.0 431:6.0 435:2.0 441:13.0 445:2.0 448:2.0 449:14.0 457:10.0 464:9.0 466:3.0 468:1.0 469:19.0 497:7.0 docosahexaenoic acid 902819 91 87709 445580 C06429 70% 40% 70% 0% 89:153.0 91:4417.0 92:909.0 93:2453.0 94:871.0 95:942.0 96:135.0 97:156.0 98:30.0 99:74.0 103:158.0 104:148.0 105:1782.0 106:442.0 107:727.0 108:775.0 109:294.0 110:46.0 111:42.0 115:239.0 116:175.0 117:1938.0 118:276.0 119:1453.0 120:408.0 121:401.0 122:154.0 123:56.0 128:107.0 129:1147.0 130:243.0 131:1109.0 132:276.0 133:714.0 134:388.0 135:292.0 136:81.0 137:51.0 141:89.0 142:64.0 143:202.0 144:85.0 145:622.0 146:156.0 148:232.0 149:98.0 150:28.0 151:21.0 152:28.0 155:93.0 157:127.0 159:213.0 160:117.0 161:227.0 162:98.0 165:28.0 167:20.0 169:103.0 170:33.0 171:90.0 172:49.0 173:195.0 175:186.0 176:109.0 177:33.0 179:15.0 181:35.0 182:24.0 184:49.0 185:29.0 187:116.0 188:47.0 190:32.0 194:19.0 196:25.0 199:52.0 201:55.0 203:30.0 209:18.0 214:15.0 217:80.0 218:38.0 219:29.0 222:22.0 225:26.0 239:33.0 255:19.0 264:12.0 269:14.0 273:18.0 277:20.0 278:18.0 287:15.0 289:37.0 290:24.0 291:20.0 300:17.0 302:25.0 303:19.0 314:21.0 318:25.0 321:16.0 329:14.0 330:16.0 333:18.0 357:22.0 360:18.0 370:14.0 374:24.0 413:14.0 420:14.0 431:25.0 433:36.0 444:26.0 445:27.0 447:16.0 452:16.0 453:23.0 464:22.0 465:12.0 469:16.0 473:17.0 dihydrocholesterol 1082070 215 42937 66066 C12978 80% 80% 20% 0% 85:915.0 86:94.0 87:34.0 89:485.0 91:4176.0 92:787.0 93:4869.0 94:1228.0 95:5414.0 96:299.0 97:914.0 98:121.0 99:603.0 100:190.0 101:817.0 103:357.0 104:284.0 105:3131.0 106:3045.0 107:4872.0 108:1660.0 109:2455.0 110:512.0 111:1052.0 112:39.0 113:254.0 115:321.0 116:86.0 117:909.0 118:257.0 119:2448.0 120:1216.0 121:2904.0 122:777.0 123:1040.0 124:179.0 125:446.0 128:124.0 129:1634.0 130:938.0 131:1705.0 132:154.0 133:1616.0 134:708.0 135:1659.0 136:493.0 137:319.0 138:409.0 139:126.0 141:95.0 142:1017.0 143:354.0 145:1900.0 146:599.0 147:3576.0 148:758.0 149:596.0 150:80.0 151:144.0 152:206.0 153:137.0 155:1281.0 156:236.0 157:222.0 159:1136.0 160:696.0 161:1256.0 162:346.0 163:185.0 165:289.0 166:92.0 167:70.0 168:10.0 169:216.0 171:145.0 173:651.0 174:150.0 175:574.0 176:116.0 177:293.0 179:440.0 180:87.0 181:299.0 182:87.0 183:170.0 184:110.0 186:20.0 187:318.0 188:82.0 189:301.0 190:92.0 191:229.0 192:75.0 193:1038.0 194:336.0 195:149.0 196:297.0 197:208.0 198:5.0 199:28.0 201:828.0 202:203.0 203:314.0 204:59.0 205:13.0 206:90.0 207:2300.0 208:483.0 209:296.0 210:143.0 211:421.0 212:13.0 213:58.0 214:39.0 215:3526.0 216:2044.0 217:991.0 218:148.0 219:96.0 221:302.0 222:32.0 223:118.0 224:82.0 225:9.0 226:85.0 227:1078.0 228:118.0 229:214.0 230:540.0 231:222.0 233:60.0 234:12.0 235:113.0 237:321.0 238:7.0 241:18.0 243:615.0 244:45.0 245:119.0 247:98.0 249:174.0 250:100.0 251:84.0 252:21.0 253:93.0 255:63.0 256:66.0 257:183.0 258:6.0 261:4.0 262:210.0 263:158.0 264:74.0 265:240.0 267:184.0 268:68.0 271:3.0 275:88.0 276:1.0 280:14.0 281:361.0 282:194.0 283:206.0 284:22.0 285:163.0 286:56.0 287:14.0 288:23.0 291:26.0 296:13.0 298:119.0 299:641.0 300:275.0 301:204.0 302:17.0 305:486.0 306:527.0 307:135.0 308:11.0 309:94.0 310:46.0 312:28.0 313:28.0 314:44.0 315:191.0 316:55.0 317:55.0 319:13.0 320:57.0 325:95.0 327:175.0 328:235.0 329:275.0 330:26.0 331:30.0 332:1.0 339:9.0 340:19.0 341:549.0 342:182.0 345:9.0 353:54.0 355:1023.0 356:80.0 357:18.0 359:34.0 361:2.0 367:32.0 369:191.0 370:353.0 371:185.0 373:118.0 374:2.0 375:8.0 384:7.0 385:13.0 387:45.0 389:32.0 399:19.0 400:5.0 401:31.0 402:182.0 403:273.0 404:137.0 405:11.0 410:4.0 413:37.0 415:168.0 416:116.0 417:64.0 429:17.0 430:85.0 434:21.0 443:18.0 444:42.0 445:521.0 446:298.0 447:17.0 448:16.0 453:22.0 456:4.0 459:18.0 460:402.0 461:375.0 462:16.0 463:29.0 468:12.0 475:134.0 476:78.0 477:61.0 478:9.0 488:8.0 489:69.0 490:124.0 491:67.0 492:33.0 493:3.0 deoxypentitol 528774 231 33037 270738 N/A 80% 50% 20% 0% 87:25.0 89:344.0 90:21.0 101:747.0 102:136.0 103:1141.0 104:17.0 105:123.0 111:54.0 113:68.0 114:9.0 115:1403.0 117:1187.0 118:109.0 119:126.0 128:82.0 129:1844.0 130:246.0 131:413.0 132:69.0 133:945.0 134:35.0 135:18.0 140:208.0 141:182.0 142:167.0 144:282.0 145:197.0 147:3278.0 148:300.0 149:544.0 151:15.0 155:310.0 156:93.0 157:179.0 158:52.0 159:66.0 163:39.0 164:96.0 165:2.0 171:3.0 172:76.0 173:64.0 175:73.0 177:82.0 183:1.0 185:1.0 188:69.0 189:132.0 190:39.0 191:125.0 199:35.0 201:61.0 203:233.0 204:108.0 205:830.0 206:129.0 215:1046.0 216:190.0 217:1206.0 218:249.0 219:103.0 221:6.0 226:16.0 229:38.0 230:553.0 231:2073.0 232:468.0 233:167.0 234:11.0 241:5.0 244:31.0 245:77.0 246:15.0 257:36.0 328:9.0 329:11.0 330:10.0 332:7.0 384:1.0 415:14.0 427:2.0 449:7.0 dehydroascorbic acid 633423 173 3163 440667 C05422 0% 0% 70% 75% 85:4938.0 86:2632.0 87:3842.0 88:1599.0 89:36445.0 90:4196.0 91:3962.0 92:500.0 94:671.0 95:633.0 96:448.0 97:1730.0 98:1823.0 99:5999.0 100:7321.0 101:16741.0 102:6187.0 103:11081.0 104:1207.0 105:674.0 106:1178.0 108:899.0 109:458.0 110:290.0 111:2948.0 112:1836.0 113:6752.0 114:2900.0 115:4370.0 116:6371.0 117:18187.0 118:3044.0 119:4528.0 120:1247.0 121:273.0 124:120.0 126:1913.0 127:3252.0 128:2063.0 129:59775.0 130:9498.0 131:9760.0 132:131.0 133:22246.0 134:1052.0 135:2576.0 136:211.0 137:421.0 138:246.0 139:110.0 140:936.0 141:1379.0 142:1853.0 143:103.0 144:1400.0 145:546.0 146:4235.0 147:64962.0 148:12890.0 149:11517.0 150:976.0 151:1319.0 152:101.0 153:298.0 154:685.0 155:1102.0 156:4854.0 157:135674.0 158:20234.0 159:8162.0 160:1416.0 161:514.0 162:564.0 163:4118.0 164:697.0 165:455.0 166:137.0 167:206.0 168:525.0 169:1695.0 170:1317.0 171:1335.0 172:4396.0 173:156842.0 174:23128.0 175:8648.0 176:7986.0 177:704.0 178:519.0 179:190.0 181:207.0 182:701.0 183:1427.0 184:1461.0 185:732.0 186:1670.0 187:1007.0 188:765.0 189:2473.0 190:1301.0 191:2771.0 192:955.0 197:85.0 198:992.0 199:207.0 200:577.0 201:1021.0 202:432.0 203:1345.0 204:1770.0 205:1439.0 206:369.0 207:1122.0 208:41.0 209:296.0 210:84.0 211:399.0 212:362.0 213:479.0 214:2337.0 215:1352.0 216:1979.0 217:2013.0 218:2196.0 219:875.0 220:35.0 221:1058.0 222:271.0 223:206.0 224:173.0 226:640.0 227:361.0 228:1440.0 229:1497.0 230:2769.0 231:10058.0 232:2822.0 233:871.0 234:1293.0 235:656.0 237:163.0 238:191.0 239:168.0 240:130.0 241:220.0 242:154.0 243:217.0 244:1846.0 245:22607.0 246:8560.0 247:4348.0 248:1236.0 249:258.0 250:230.0 251:86.0 252:271.0 255:279.0 256:992.0 257:2289.0 258:1377.0 259:598.0 260:291.0 261:281.0 262:240.0 263:267.0 265:132.0 268:49.0 270:128.0 271:280.0 272:1614.0 273:263.0 274:730.0 275:390.0 276:162.0 277:358.0 278:212.0 279:135.0 282:15.0 283:48.0 284:46.0 286:446.0 287:149.0 288:1672.0 289:536.0 290:444.0 291:110.0 292:226.0 293:99.0 300:431.0 301:753.0 302:153.0 303:322.0 304:459.0 305:83.0 306:277.0 307:48.0 308:135.0 313:175.0 314:174.0 315:204.0 316:27590.0 317:6583.0 318:3779.0 319:716.0 320:526.0 321:258.0 322:144.0 323:139.0 329:90.0 330:187.0 331:193.0 332:615.0 333:567.0 335:211.0 337:69.0 338:16.0 340:69.0 344:20.0 345:265.0 346:224.0 347:461.0 348:407.0 349:444.0 350:128.0 351:235.0 352:62.0 353:199.0 356:45.0 358:49.0 359:60.0 361:211.0 362:177.0 363:178.0 364:256.0 366:149.0 367:82.0 371:20.0 374:8.0 376:135.0 377:36.0 378:709.0 380:275.0 381:127.0 382:133.0 383:121.0 385:82.0 387:61.0 390:416.0 391:161.0 392:123.0 393:237.0 394:95.0 395:16.0 397:99.0 400:2.0 403:8.0 404:4.0 405:114.0 406:431.0 407:248.0 408:53.0 411:55.0 412:37.0 413:61.0 414:142.0 416:12.0 418:32.0 419:10.0 421:25.0 422:110.0 423:387.0 424:7.0 425:22.0 426:92.0 430:24.0 432:172.0 434:127.0 437:21.0 440:32.0 441:24.0 442:39.0 444:24.0 445:52.0 448:138.0 450:11.0 455:74.0 458:55.0 460:31.0 462:24.0 463:111.0 466:19.0 468:74.0 470:69.0 471:57.0 478:46.0 480:197.0 482:69.0 483:164.0 486:5.0 490:57.0 497:13.0 499:4.0 dehydroabietic acid 850374 239 8917 94391 C12078 40% 30% 0% 0% 86:3.0 91:5.0 95:52.0 100:123.0 103:154.0 113:7.0 115:48.0 116:270.0 117:458.0 118:31.0 128:458.0 129:250.0 130:43.0 131:210.0 138:6.0 141:353.0 142:165.0 143:325.0 144:453.0 152:58.0 153:66.0 154:107.0 155:66.0 157:196.0 158:79.0 159:89.0 165:156.0 166:55.0 167:86.0 169:91.0 170:38.0 171:308.0 173:234.0 177:29.0 178:30.0 179:24.0 181:24.0 183:94.0 184:22.0 186:29.0 187:73.0 191:34.0 195:36.0 197:137.0 203:2.0 204:67.0 206:47.0 207:191.0 208:54.0 210:17.0 211:23.0 212:6.0 217:257.0 218:31.0 223:45.0 225:23.0 227:7.0 230:6.0 237:1.0 238:8.0 239:2015.0 240:491.0 241:28.0 242:37.0 249:31.0 250:57.0 254:12.0 255:112.0 256:28.0 264:9.0 267:21.0 280:35.0 282:19.0 287:19.0 292:11.0 299:49.0 300:15.0 307:6.0 308:68.0 314:20.0 324:42.0 325:57.0 327:23.0 330:7.0 352:5.0 357:102.0 358:75.0 359:76.0 364:2.0 371:22.0 372:36.0 373:43.0 374:3.0 427:12.0 476:19.0 489:9.0 daidzein 1013259 398 115854 5281708 C10208 100% 100% 0% 0% 88:418.0 89:2048.0 90:422.0 91:1774.0 93:588.0 94:218.0 95:506.0 98:126.0 99:106.0 100:61.0 101:497.0 102:129.0 105:469.0 107:338.0 108:179.0 109:180.0 111:379.0 112:23.0 113:149.0 114:101.0 115:2219.0 117:592.0 118:164.0 119:1360.0 120:245.0 121:680.0 123:14.0 124:76.0 125:177.0 128:41.0 132:354.0 133:410.0 134:45.0 135:845.0 137:337.0 139:376.0 141:219.0 145:844.0 146:246.0 147:3151.0 149:1208.0 150:369.0 151:577.0 152:1120.0 153:223.0 154:340.0 155:43.0 159:197.0 161:210.0 162:399.0 163:1192.0 164:311.0 166:183.0 167:135.0 168:80.0 169:674.0 170:496.0 171:220.0 174:187.0 175:2733.0 176:979.0 177:814.0 178:64.0 181:164.0 182:49.0 184:4389.0 185:435.0 186:76.0 187:19.0 189:128.0 190:1239.0 191:347.0 193:349.0 194:175.0 195:128.0 199:16.0 203:51.0 206:76.0 207:488.0 208:358.0 209:297.0 210:14.0 221:225.0 222:29.0 223:143.0 225:118.0 235:365.0 236:92.0 237:321.0 240:10.0 241:117.0 252:29.0 253:682.0 265:64.0 266:218.0 269:127.0 279:40.0 280:38.0 281:288.0 282:274.0 283:520.0 293:29.0 294:92.0 295:69.0 299:35.0 309:222.0 310:166.0 311:753.0 312:67.0 313:43.0 323:157.0 324:148.0 325:576.0 326:96.0 327:212.0 339:54.0 341:126.0 354:133.0 355:1920.0 356:915.0 357:137.0 358:119.0 367:52.0 368:20.0 369:149.0 381:98.0 382:629.0 383:10319.0 384:3799.0 385:1052.0 386:110.0 387:102.0 391:41.0 392:9.0 396:119.0 397:2264.0 398:11304.0 399:4087.0 400:1375.0 401:20.0 cytosin 486724 254 2186 597 C00380 30% 10% 0% 0% 85:305.0 86:945.0 88:631.0 89:66.0 91:93.0 92:12.0 93:60.0 94:50.0 95:688.0 96:493.0 97:996.0 98:12707.0 99:1818.0 100:5096.0 101:1193.0 102:433.0 103:101.0 104:99.0 105:431.0 106:204.0 107:67.0 108:20.0 109:92.0 110:178.0 111:229.0 112:504.0 113:1713.0 114:980.0 115:589.0 116:686.0 117:327.0 118:47.0 120:75.0 123:207.0 124:149.0 125:2555.0 126:219.0 127:121.0 128:47.0 129:459.0 130:1719.0 131:511.0 132:336.0 133:465.0 134:102.0 135:97.0 136:71.0 137:73.0 138:109.0 139:59.0 140:535.0 141:151.0 143:279.0 144:73.0 145:109.0 146:1329.0 147:3418.0 148:489.0 149:94.0 150:439.0 151:64.0 152:193.0 153:99.0 154:59.0 155:231.0 161:6.0 164:11.0 166:71.0 167:184.0 168:1124.0 169:155.0 170:6298.0 171:1452.0 172:635.0 173:122.0 178:2.0 181:40.0 182:790.0 183:354.0 184:187.0 186:38.0 187:37.0 189:35.0 190:76.0 192:1.0 194:11.0 197:439.0 198:127.0 199:69.0 201:1.0 204:5.0 205:9.0 206:2.0 207:1.0 208:207.0 210:10.0 211:33.0 212:33.0 213:61.0 215:67.0 219:2.0 220:8.0 221:5.0 223:57.0 224:390.0 225:98.0 228:12.0 230:550.0 238:2174.0 239:405.0 240:10337.0 241:2300.0 242:765.0 243:156.0 246:4.0 247:3.0 248:1.0 249:3.0 252:3.0 253:1.0 254:11187.0 255:5242.0 256:1410.0 257:386.0 258:231.0 268:2.0 273:21.0 275:28.0 288:2.0 291:1.0 293:2.0 307:6.0 326:27.0 349:21.0 412:13.0 424:21.0 482:19.0 485:24.0 cystine 796604 218 4903 595 C01420 0% 0% 60% 0% 86:126.0 87:2.0 88:12.0 100:1260.0 101:142.0 102:134.0 103:39.0 104:37.0 114:85.0 115:270.0 116:146.0 130:247.0 131:146.0 132:302.0 133:14.0 134:7.0 144:117.0 146:2402.0 147:349.0 148:711.0 149:59.0 160:33.0 161:16.0 163:3.0 174:95.0 176:15.0 178:56.0 188:101.0 216:271.0 218:1614.0 219:305.0 220:192.0 222:23.0 232:278.0 233:28.0 249:22.0 250:88.0 251:2.0 256:5.0 264:12.0 266:19.0 339:144.0 340:25.0 341:2.0 471:3.0 cysteine 500158 220 65 5862 C00097 90% 70% 60% 0% 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 creatinine 502599 115 31 588 C00791 80% 80% 100% 100% 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 conduritol-beta-epoxide 675635 318 2670 9989541 N/A 80% 90% 40% 38% 85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0 citric acid 617342 273 288 311 C00158 100% 90% 100% 63% 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 cis-gondoic acid 847372 367 87783 5282768 C16526 40% 40% 20% 0% 85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0 cholesterol 1078536 129 19 5997 C00187 100% 100% 100% 63% 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 cellobiose 932179 204 1373 6255 C01971 0% 0% 0% 38% 85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0 capric acid 452386 229 50422 2969 C01571 100% 100% 100% 100% 86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0 butyrolactam NIST 277199 142 2047 12025 N/A 100% 100% 0% 38% 85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0 beta-sitosterol 1128225 129 3174 222284 C01753 90% 100% 50% 0% 85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 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235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0 beta-gentiobiose 965404 160 4831 441422 C08240 70% 40% 0% 0% 85:106.0 87:19.0 89:512.0 94:69.0 95:27.0 99:17.0 100:282.0 101:406.0 102:90.0 103:1363.0 105:108.0 107:68.0 108:17.0 111:2.0 112:45.0 113:84.0 114:145.0 115:162.0 116:330.0 117:877.0 118:149.0 119:29.0 126:7.0 128:94.0 129:1369.0 130:311.0 131:848.0 132:5.0 133:63.0 134:76.0 138:35.0 139:27.0 142:229.0 143:213.0 144:56.0 145:29.0 147:1562.0 148:104.0 149:89.0 152:16.0 153:289.0 154:96.0 155:257.0 156:290.0 157:280.0 159:126.0 160:1411.0 161:672.0 162:35.0 163:106.0 164:82.0 165:99.0 167:71.0 169:1085.0 170:60.0 171:9.0 172:47.0 173:266.0 174:206.0 175:111.0 176:47.0 178:19.0 179:140.0 181:105.0 183:73.0 186:45.0 189:382.0 190:100.0 191:744.0 192:59.0 193:644.0 195:141.0 196:69.0 197:59.0 199:30.0 202:420.0 203:297.0 204:4738.0 205:1130.0 206:589.0 207:145.0 208:345.0 212:25.0 214:48.0 215:1.0 216:68.0 217:1678.0 218:458.0 219:348.0 220:78.0 221:447.0 222:161.0 223:161.0 224:37.0 225:33.0 228:96.0 229:173.0 230:6.0 231:252.0 232:94.0 233:84.0 237:53.0 238:28.0 239:20.0 241:86.0 242:29.0 243:395.0 244:78.0 245:111.0 246:144.0 247:119.0 248:23.0 249:107.0 250:135.0 251:246.0 253:198.0 254:92.0 256:34.0 259:120.0 264:88.0 265:194.0 266:15.0 267:51.0 268:218.0 269:180.0 270:81.0 271:420.0 272:156.0 273:34.0 274:48.0 275:59.0 276:53.0 277:39.0 278:1.0 280:2.0 282:248.0 283:10.0 284:94.0 285:113.0 288:15.0 291:81.0 294:13.0 297:44.0 298:65.0 299:27.0 300:134.0 305:126.0 306:47.0 307:58.0 308:15.0 310:18.0 311:75.0 312:69.0 313:89.0 314:51.0 317:56.0 318:55.0 319:134.0 320:42.0 323:28.0 326:56.0 327:180.0 328:105.0 329:119.0 330:9.0 331:140.0 332:16.0 333:92.0 334:2.0 336:6.0 339:63.0 341:106.0 342:85.0 343:58.0 344:3.0 345:46.0 346:54.0 347:39.0 352:18.0 353:16.0 354:85.0 355:133.0 357:40.0 358:20.0 359:35.0 360:61.0 361:1596.0 362:842.0 363:226.0 364:109.0 365:32.0 369:14.0 370:6.0 371:17.0 374:27.0 382:4.0 383:48.0 384:36.0 385:21.0 386:26.0 388:3.0 393:17.0 397:8.0 399:7.0 401:259.0 402:31.0 403:42.0 411:16.0 415:24.0 416:111.0 426:7.0 431:37.0 446:25.0 448:12.0 449:25.0 457:12.0 459:25.0 460:57.0 461:67.0 463:63.0 466:22.0 468:1.0 470:12.0 473:2.0 474:32.0 475:39.0 476:9.0 477:44.0 481:20.0 488:66.0 489:52.0 490:54.0 491:47.0 492:5.0 beta-alanine 435564 248 148 239 C00099 10% 10% 20% 100% 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 behenic acid 920648 117 46315 8215 C08281 80% 50% 0% 0% 89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0 aspartic acid 480387 232 79 5960 C00049 100% 100% 100% 0% 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 asparagine 553078 188 146 6267 C00152 80% 80% 90% 0% 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 ascorbic acid 672898 332 238 54670067 C00072 0% 0% 0% 100% 85:135.0 86:135.0 87:248.0 88:196.0 89:2251.0 90:375.0 93:178.0 94:27.0 95:496.0 97:119.0 98:172.0 99:591.0 101:524.0 103:2328.0 104:337.0 105:143.0 109:261.0 111:411.0 113:46.0 114:178.0 115:672.0 116:132.0 117:10603.0 118:841.0 119:893.0 121:54.0 122:44.0 123:190.0 125:19.0 126:59.0 127:410.0 128:196.0 131:1308.0 132:231.0 133:3873.0 134:556.0 135:442.0 136:83.0 137:62.0 139:81.0 140:1.0 141:157.0 142:744.0 143:700.0 144:82.0 145:57.0 146:50.0 147:19514.0 148:3661.0 149:2433.0 150:152.0 151:220.0 153:208.0 154:158.0 155:197.0 156:112.0 157:353.0 159:216.0 162:17.0 163:100.0 164:12.0 165:72.0 168:24.0 169:429.0 170:323.0 171:66.0 172:84.0 173:193.0 175:197.0 176:63.0 177:37.0 178:58.0 179:40.0 181:45.0 183:127.0 187:86.0 188:54.0 189:181.0 190:67.0 191:360.0 192:79.0 193:103.0 197:84.0 199:147.0 200:73.0 201:301.0 202:14.0 204:36.0 205:2659.0 206:590.0 207:356.0 208:64.0 209:71.0 210:37.0 211:98.0 212:22.0 214:88.0 215:715.0 216:151.0 217:362.0 219:146.0 220:33.0 221:636.0 222:161.0 223:45.0 224:7.0 227:67.0 228:52.0 230:23.0 231:110.0 232:64.0 234:27.0 235:28.0 236:29.0 237:14.0 242:66.0 243:214.0 244:125.0 245:73.0 246:28.0 247:47.0 248:29.0 250:33.0 252:13.0 254:42.0 255:29.0 257:242.0 258:289.0 259:370.0 260:198.0 261:75.0 262:33.0 267:18.0 268:8.0 269:78.0 271:85.0 275:48.0 276:36.0 277:19.0 282:26.0 285:60.0 287:14.0 288:22.0 294:37.0 296:17.0 297:24.0 298:38.0 299:53.0 300:11.0 301:29.0 303:316.0 304:324.0 305:286.0 306:106.0 307:62.0 308:25.0 311:23.0 314:27.0 315:49.0 317:61.0 319:56.0 320:26.0 323:18.0 324:24.0 329:8.0 330:75.0 331:480.0 332:4247.0 333:1407.0 334:376.0 335:36.0 337:43.0 343:35.0 345:378.0 346:188.0 350:25.0 354:48.0 357:22.0 358:46.0 359:337.0 360:139.0 361:205.0 362:97.0 363:45.0 371:23.0 374:391.0 382:27.0 394:7.0 395:28.0 398:8.0 408:33.0 410:15.0 415:21.0 419:87.0 421:42.0 422:33.0 425:31.0 437:25.0 438:8.0 447:39.0 448:36.0 449:145.0 451:35.0 462:12.0 473:41.0 475:30.0 499:18.0 arachidonic acid 834339 91 6529 444899 C00219 100% 100% 100% 0% 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 arachidic acid 856421 117 291 10467 C06425 100% 90% 100% 25% 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 aminomalonate 455754 218 413 100714 C00872 100% 90% 100% 0% 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 alpha-ketoglutarate 507392 198 294 51 C00026 100% 90% 100% 100% 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 alpha-aminoadipic acid 573295 260 125502 92136 C00956 0% 0% 30% 0% 85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0 alloxanoic acid NIST 584472 331 5488 94146 N/A 30% 20% 0% 0% 85:90.0 86:216.0 88:12.0 90:29.0 91:60.0 92:647.0 93:31.0 98:94.0 99:71.0 100:928.0 101:142.0 103:181.0 105:46.0 106:30.0 107:34.0 110:73.0 114:97.0 115:268.0 116:505.0 117:248.0 118:33.0 120:196.0 128:88.0 130:65.0 131:771.0 132:188.0 133:599.0 134:186.0 136:10.0 140:42.0 141:51.0 142:42.0 143:25.0 144:271.0 145:19.0 147:2447.0 148:355.0 149:217.0 150:54.0 152:12.0 153:35.0 154:1.0 156:107.0 157:65.0 158:275.0 159:61.0 160:49.0 161:17.0 170:36.0 171:33.0 172:841.0 173:236.0 174:411.0 175:25.0 176:68.0 177:51.0 178:6.0 184:48.0 187:29.0 188:510.0 189:209.0 190:35.0 191:28.0 192:37.0 193:7.0 198:2.0 200:57.0 201:1.0 202:16.0 203:23.0 204:127.0 212:15.0 216:20.0 218:9.0 224:26.0 225:10.0 227:5.0 231:29.0 232:369.0 233:52.0 234:18.0 242:10.0 243:92.0 244:6.0 246:90.0 256:8.0 259:13.0 262:10.0 269:98.0 275:2.0 276:46.0 277:17.0 288:11.0 298:30.0 303:188.0 304:2.0 305:22.0 306:106.0 307:31.0 308:4.0 312:12.0 317:3.0 320:6.0 330:45.0 331:1466.0 332:526.0 333:242.0 334:44.0 350:10.0 353:1.0 357:4.0 371:19.0 378:59.0 404:38.0 405:64.0 406:12.0 407:1.0 408:7.0 411:8.0 419:7.0 433:29.0 436:13.0 446:4.0 448:8.0 464:10.0 484:1.0 487:13.0 allantoic acid 726050 259 117021 203 C00499 100% 100% 90% 100% 85:9202.0 86:13527.0 87:6721.0 88:2646.0 89:3219.0 90:881.0 91:267.0 92:306.0 93:763.0 94:240.0 95:279.0 96:330.0 97:473.0 98:1578.0 99:17000.0 100:119531.0 101:43572.0 102:14466.0 103:2967.0 104:591.0 105:379.0 106:147.0 107:115.0 108:53.0 109:92.0 110:262.0 111:598.0 112:367.0 113:1495.0 114:2528.0 115:12227.0 116:26372.0 117:15426.0 118:2713.0 119:1020.0 120:394.0 121:150.0 124:100.0 125:271.0 126:703.0 127:3756.0 128:2169.0 129:13432.0 130:8899.0 131:9186.0 132:13342.0 133:6934.0 134:1708.0 135:470.0 136:124.0 137:83.0 139:323.0 140:198.0 141:1173.0 142:1873.0 143:4610.0 144:2788.0 145:1222.0 146:2306.0 147:34156.0 148:6387.0 149:3484.0 150:386.0 151:152.0 154:320.0 155:1304.0 156:654.0 157:6297.0 158:3963.0 159:3181.0 160:1313.0 161:515.0 162:167.0 164:88.0 167:62.0 168:594.0 169:827.0 170:946.0 171:7863.0 172:7214.0 173:18071.0 174:11157.0 175:4765.0 176:1291.0 177:342.0 178:90.0 182:184.0 183:143.0 184:500.0 185:1166.0 186:2949.0 187:3609.0 188:6037.0 189:53945.0 190:9682.0 191:4136.0 192:461.0 196:54.0 197:155.0 198:897.0 199:989.0 200:3080.0 201:2189.0 202:893.0 203:612.0 204:282.0 205:225.0 208:79.0 209:59.0 210:42.0 211:117.0 212:102.0 213:213.0 214:708.0 215:1391.0 216:1525.0 217:273.0 225:100.0 226:153.0 227:339.0 228:1848.0 229:933.0 230:905.0 231:766.0 232:251.0 233:99.0 238:49.0 241:392.0 242:1967.0 243:8930.0 244:3165.0 245:1204.0 246:267.0 254:71.0 257:776.0 258:2709.0 259:66275.0 260:14644.0 261:6018.0 262:832.0 263:174.0 267:50.0 268:69.0 269:170.0 270:302.0 271:885.0 272:204.0 284:246.0 285:1341.0 286:416.0 287:204.0 306:23.0 311:24.0 316:35.0 318:81.0 327:165.0 329:202.0 330:359.0 331:654.0 332:242.0 333:103.0 334:46.0 335:30.0 340:13.0 341:67.0 342:64.0 357:580.0 358:513.0 359:5884.0 360:1945.0 361:819.0 362:214.0 363:58.0 367:19.0 373:163.0 374:3390.0 375:1307.0 376:562.0 377:150.0 378:37.0 381:24.0 406:17.0 408:17.0 417:18.0 418:29.0 441:13.0 458:24.0 464:11.0 475:14.0 487:11.0 alanine 244189 116 2 5950 C00041 100% 100% 100% 100% 85:3158.0 86:13644.0 87:4068.0 88:3439.0 89:983.0 90:196.0 91:253.0 93:372.0 94:6680.0 95:665.0 97:207.0 98:1020.0 99:805.0 100:24444.0 101:7141.0 102:7827.0 103:18348.0 104:1762.0 105:2019.0 107:860.0 110:602.0 112:751.0 113:917.0 114:4190.0 115:4871.0 116:395401.0 117:48488.0 118:16494.0 119:2692.0 120:172.0 127:1339.0 128:5915.0 129:862.0 130:2771.0 131:6829.0 132:2965.0 133:10359.0 134:1720.0 135:1132.0 136:81.0 142:62.0 143:39.0 144:1251.0 145:101.0 146:927.0 147:78930.0 148:12646.0 149:6222.0 150:478.0 151:105.0 158:147.0 160:155.0 161:51.0 167:26.0 172:139.0 174:823.0 175:285.0 176:139.0 178:14.0 188:186.0 190:14341.0 191:3102.0 192:1175.0 193:187.0 199:27.0 200:71.0 203:85.0 216:93.0 218:3500.0 219:651.0 220:269.0 223:21.0 229:19.0 230:13.0 232:73.0 233:81.0 234:29.0 242:26.0 261:24.0 271:29.0 277:32.0 282:19.0 288:15.0 301:22.0 303:30.0 304:32.0 308:16.0 318:26.0 319:31.0 328:24.0 334:37.0 338:19.0 340:31.0 342:29.0 343:17.0 355:18.0 359:33.0 360:27.0 366:25.0 367:47.0 370:28.0 373:46.0 376:15.0 386:28.0 387:21.0 388:33.0 391:42.0 396:20.0 398:12.0 399:25.0 404:33.0 410:40.0 413:31.0 415:13.0 416:30.0 418:30.0 420:30.0 422:42.0 423:18.0 425:19.0 427:22.0 432:36.0 434:48.0 446:16.0 447:34.0 449:29.0 451:15.0 461:22.0 463:16.0 464:21.0 471:24.0 495:27.0 498:30.0 adipic acid 474435 111 125 196 C06104 20% 10% 100% 88% 85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0 adenosine 918039 236 290 60961 C00212 0% 0% 0% 88% 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 aconitic acid 586815 229 29 643757 C00417 0% 0% 10% 100% 85:823.0 86:194.0 87:662.0 88:337.0 89:711.0 90:119.0 91:200.0 93:1018.0 94:224.0 95:1683.0 96:1733.0 97:6038.0 98:1174.0 99:1242.0 100:178.0 101:600.0 102:310.0 103:1548.0 104:242.0 105:655.0 107:259.0 108:172.0 109:241.0 110:546.0 111:911.0 112:674.0 113:694.0 115:1207.0 116:392.0 117:2280.0 118:273.0 119:1093.0 120:174.0 121:326.0 122:39.0 123:487.0 124:76.0 125:294.0 126:191.0 127:456.0 128:263.0 129:304.0 130:82.0 131:2456.0 132:433.0 133:12641.0 134:1547.0 135:1441.0 136:68.0 137:131.0 138:116.0 139:600.0 140:589.0 141:1958.0 142:188.0 143:858.0 144:141.0 145:165.0 146:30.0 147:68394.0 148:11613.0 149:12191.0 150:1479.0 151:543.0 152:95.0 154:177.0 155:698.0 156:491.0 157:1087.0 158:217.0 159:340.0 160:96.0 161:209.0 163:232.0 164:59.0 166:51.0 168:110.0 169:1152.0 170:278.0 171:563.0 172:174.0 173:223.0 174:29.0 175:113.0 176:36.0 177:524.0 178:117.0 179:97.0 180:39.0 182:241.0 183:650.0 184:1346.0 185:635.0 186:162.0 187:140.0 188:22.0 189:104.0 190:60.0 191:337.0 192:70.0 193:152.0 195:168.0 196:85.0 197:103.0 198:55.0 199:337.0 200:173.0 201:311.0 202:135.0 203:90.0 204:99.0 205:87.0 206:80.0 207:390.0 208:123.0 210:36.0 211:12535.0 212:1859.0 213:1080.0 214:289.0 215:5405.0 216:954.0 217:445.0 218:50.0 220:30.0 221:762.0 222:212.0 223:32.0 224:36.0 226:40.0 227:34.0 228:645.0 229:16572.0 230:3226.0 231:1403.0 232:208.0 233:41.0 236:38.0 237:26.0 239:42.0 240:42.0 241:84.0 242:57.0 243:239.0 245:375.0 246:93.0 248:41.0 252:30.0 253:28.0 254:37.0 255:48.0 256:268.0 257:983.0 258:264.0 259:335.0 260:89.0 263:47.0 265:50.0 268:45.0 270:20.0 271:53.0 272:697.0 273:455.0 274:62.0 275:105.0 278:53.0 284:97.0 285:4739.0 286:1085.0 287:966.0 288:254.0 289:118.0 291:52.0 292:28.0 293:30.0 294:29.0 295:47.0 296:28.0 297:35.0 298:27.0 300:778.0 301:231.0 302:136.0 303:364.0 304:149.0 305:28.0 306:58.0 307:36.0 308:19.0 310:41.0 311:38.0 312:52.0 313:29.0 314:22.0 316:32.0 317:53.0 318:44.0 323:34.0 324:22.0 327:39.0 328:51.0 330:85.0 331:69.0 332:44.0 333:92.0 337:36.0 338:51.0 339:31.0 340:34.0 342:33.0 344:59.0 346:533.0 347:88.0 348:80.0 349:54.0 351:45.0 353:45.0 356:24.0 359:39.0 360:23.0 364:32.0 366:23.0 370:12.0 371:29.0 374:261.0 375:3283.0 376:1199.0 377:532.0 378:147.0 379:88.0 380:60.0 381:50.0 383:60.0 386:48.0 391:63.0 392:31.0 394:35.0 397:36.0 398:50.0 399:15.0 400:39.0 402:27.0 403:20.0 404:55.0 405:27.0 408:39.0 410:25.0 414:19.0 415:50.0 416:36.0 417:27.0 419:31.0 420:12.0 422:26.0 425:38.0 426:34.0 427:43.0 429:25.0 430:48.0 431:21.0 432:50.0 433:21.0 434:53.0 435:17.0 437:21.0 438:51.0 439:35.0 440:37.0 443:31.0 444:35.0 445:62.0 446:40.0 448:28.0 451:37.0 452:27.0 453:51.0 455:36.0 456:47.0 458:23.0 459:33.0 460:25.0 462:40.0 463:20.0 465:53.0 467:31.0 468:24.0 469:53.0 471:36.0 472:20.0 473:30.0 474:23.0 475:30.0 476:35.0 477:39.0 481:40.0 482:48.0 485:25.0 487:25.0 489:38.0 490:20.0 491:33.0 493:18.0 494:18.0 497:19.0 499:30.0 500:27.0 abietic acid 862614 256 41809 10569 C06087 70% 70% 0% 0% 86:61.0 91:1611.0 92:335.0 93:971.0 94:31.0 95:364.0 96:57.0 97:76.0 98:123.0 99:42.0 100:125.0 103:152.0 104:104.0 105:2087.0 106:218.0 107:123.0 109:479.0 110:83.0 112:36.0 115:394.0 116:254.0 117:612.0 119:281.0 121:333.0 122:60.0 123:259.0 124:7.0 128:418.0 129:724.0 131:424.0 132:32.0 133:141.0 134:190.0 135:322.0 136:295.0 137:21.0 139:13.0 141:259.0 142:203.0 143:933.0 144:174.0 145:412.0 148:159.0 150:69.0 151:75.0 152:107.0 153:41.0 154:75.0 155:150.0 156:88.0 157:401.0 158:108.0 159:156.0 160:150.0 161:31.0 163:4.0 165:137.0 167:46.0 168:33.0 169:32.0 170:55.0 171:157.0 172:120.0 173:166.0 174:31.0 176:136.0 177:27.0 178:48.0 181:50.0 183:30.0 185:1446.0 186:172.0 187:125.0 188:13.0 189:4.0 190:12.0 192:17.0 193:31.0 195:99.0 197:1.0 199:159.0 200:56.0 201:14.0 204:208.0 205:3.0 208:128.0 209:97.0 211:19.0 212:52.0 213:799.0 214:165.0 216:40.0 219:41.0 220:9.0 224:26.0 227:14.0 229:1.0 230:50.0 231:51.0 232:6.0 239:33.0 240:26.0 241:1501.0 242:344.0 243:94.0 244:55.0 245:72.0 246:17.0 247:4.0 251:30.0 252:44.0 253:52.0 254:62.0 255:55.0 256:2159.0 257:554.0 258:22.0 262:7.0 265:43.0 266:28.0 268:6.0 272:28.0 273:29.0 276:17.0 280:47.0 281:144.0 282:67.0 284:24.0 285:13.0 286:11.0 288:9.0 291:1.0 292:1.0 293:14.0 294:160.0 295:43.0 296:28.0 297:29.0 298:4.0 300:32.0 302:8.0 305:29.0 308:15.0 309:14.0 311:5.0 312:1.0 313:89.0 314:20.0 317:16.0 321:7.0 322:38.0 324:13.0 326:22.0 328:19.0 331:7.0 332:10.0 335:38.0 336:22.0 340:2.0 341:25.0 342:8.0 344:11.0 345:5.0 347:39.0 349:41.0 351:1.0 354:5.0 355:17.0 356:14.0 358:23.0 359:201.0 360:21.0 361:17.0 365:6.0 366:2.0 368:32.0 369:1.0 370:39.0 373:21.0 374:224.0 375:61.0 376:18.0 378:10.0 380:35.0 382:22.0 384:18.0 388:17.0 391:40.0 393:32.0 397:9.0 398:12.0 399:23.0 400:9.0 402:41.0 403:7.0 405:30.0 407:4.0 408:4.0 410:7.0 411:22.0 412:45.0 414:26.0 418:42.0 422:1.0 423:4.0 424:28.0 426:2.0 427:12.0 429:3.0 430:21.0 432:31.0 435:35.0 437:15.0 442:11.0 444:24.0 445:4.0 447:32.0 448:5.0 449:6.0 453:18.0 455:19.0 458:15.0 459:2.0 460:26.0 462:15.0 463:11.0 464:1.0 465:4.0 471:26.0 473:1.0 475:13.0 481:7.0 482:14.0 485:33.0 486:53.0 487:18.0 488:11.0 489:15.0 494:1.0 495:18.0 496:27.0 499:27.0 500:23.0 7-methylguanine NIST 768706 294 31651 11361 C02242 0% 0% 0% 63% 85:262.0 86:94.0 90:13.0 93:4.0 94:3.0 95:30.0 98:44.0 99:972.0 100:521.0 101:141.0 102:55.0 110:97.0 111:141.0 112:12.0 113:8.0 114:24.0 115:22.0 117:134.0 123:31.0 124:48.0 125:597.0 128:42.0 129:29.0 130:588.0 131:283.0 132:12.0 138:11.0 139:46.0 140:31.0 141:31.0 143:15.0 144:12.0 145:13.0 147:46.0 150:9.0 151:57.0 153:14.0 155:25.0 156:3.0 157:93.0 158:174.0 159:10.0 168:11.0 169:21.0 171:300.0 172:45.0 173:44.0 179:23.0 180:1241.0 181:130.0 182:70.0 183:31.0 188:109.0 189:15.0 196:3.0 197:2.0 200:16.0 202:17.0 203:12.0 204:33.0 206:13.0 217:41.0 218:102.0 219:14.0 220:113.0 221:52.0 222:24.0 231:30.0 236:28.0 237:12.0 242:6.0 246:6.0 247:25.0 262:2.0 264:2.0 273:45.0 274:15.0 276:19.0 278:58.0 279:16.0 291:10.0 292:117.0 293:72.0 294:2442.0 295:644.0 296:231.0 297:34.0 307:14.0 308:52.0 309:300.0 310:85.0 311:1.0 313:2.0 316:9.0 320:4.0 322:21.0 327:9.0 334:7.0 351:6.0 367:8.0 378:1.0 380:224.0 381:73.0 382:43.0 385:2.0 394:13.0 395:78.0 396:14.0 397:9.0 406:1.0 417:9.0 459:6.0 470:1.0 476:4.0 479:14.0 487:1.0 498:3.0 5-methyluridine NIST 872353 259 105216 N/A N/A 40% 20% 0% 0% 85:104.0 87:335.0 89:87.0 95:80.0 96:68.0 97:624.0 101:766.0 102:272.0 103:2679.0 104:549.0 109:52.0 111:174.0 113:190.0 115:317.0 117:935.0 118:93.0 119:62.0 127:127.0 129:2709.0 130:14.0 133:1078.0 134:130.0 141:217.0 142:127.0 145:56.0 146:57.0 147:5705.0 148:282.0 149:666.0 150:85.0 154:41.0 157:57.0 158:91.0 159:99.0 160:48.0 162:31.0 165:17.0 169:683.0 170:237.0 177:83.0 183:114.0 187:52.0 190:78.0 192:52.0 196:23.0 203:277.0 215:116.0 217:3624.0 218:464.0 219:293.0 220:40.0 221:107.0 222:42.0 228:14.0 230:19.0 231:212.0 232:108.0 234:53.0 241:59.0 243:483.0 244:79.0 246:50.0 252:21.0 253:33.0 254:8.0 256:9.0 257:352.0 259:2925.0 260:782.0 261:239.0 268:18.0 270:23.0 287:20.0 305:53.0 306:19.0 311:17.0 318:23.0 319:54.0 320:34.0 321:30.0 322:29.0 328:18.0 331:33.0 345:59.0 347:39.0 349:181.0 360:215.0 361:560.0 363:544.0 364:16.0 365:31.0 386:35.0 394:15.0 401:31.0 405:12.0 408:13.0 412:15.0 413:12.0 414:39.0 417:16.0 420:26.0 436:165.0 437:162.0 438:166.0 439:27.0 440:58.0 450:56.0 452:123.0 453:50.0 454:13.0 5-methoxytryptamine 864466 174 284 1833 C05659 0% 0% 100% 13% 86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0 5-hydroxy-3-indoleacetic acid 777606 290 31552 1826 C05635 0% 0% 0% 100% 95:15.0 101:72.0 106:26.0 134:100.0 141:29.0 142:43.0 145:9.0 146:79.0 154:6.0 168:12.0 172:17.0 174:37.0 184:6.0 186:85.0 187:14.0 188:4.0 196:11.0 198:9.0 200:12.0 202:266.0 203:46.0 204:40.0 214:15.0 216:53.0 217:147.0 218:82.0 226:9.0 234:29.0 244:6.0 247:17.0 260:59.0 264:1.0 274:15.0 288:59.0 289:8.0 290:2213.0 291:624.0 292:226.0 293:29.0 304:17.0 325:60.0 328:3.0 335:2.0 340:53.0 364:26.0 366:18.0 392:61.0 407:434.0 408:132.0 409:67.0 410:12.0 448:1.0 450:15.0 452:12.0 460:11.0 479:5.0 5-aminovaleric acid 536657 174 1698 138 C00431 100% 100% 60% 100% 85:189.0 86:2159.0 87:251.0 97:75.0 98:42.0 99:58.0 100:1189.0 101:180.0 102:422.0 107:116.0 109:25.0 112:223.0 114:52.0 115:46.0 116:194.0 117:280.0 123:29.0 125:1.0 126:134.0 128:21.0 129:828.0 130:249.0 131:289.0 132:190.0 133:45.0 135:16.0 146:99.0 148:253.0 152:19.0 154:184.0 156:230.0 157:40.0 158:71.0 160:40.0 170:64.0 172:165.0 174:8981.0 175:1547.0 176:642.0 177:54.0 186:31.0 188:42.0 192:384.0 193:33.0 195:1.0 198:27.0 200:625.0 201:121.0 202:86.0 218:6.0 219:369.0 220:128.0 221:13.0 226:6.0 228:130.0 230:59.0 232:4.0 241:35.0 244:82.0 260:20.0 272:53.0 275:35.0 312:6.0 318:150.0 319:46.0 320:50.0 325:6.0 355:3.0 358:2.0 383:6.0 389:15.0 399:1.0 407:18.0 415:3.0 425:3.0 439:16.0 491:2.0 4-hydroxyphenylacetic acid 542795 179 31555 127 C00642 50% 50% 20% 25% 85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0 4-hydroxymandelic acid 601658 267 131944 328 C11527 0% 10% 0% 100% 85:296.0 90:109.0 91:971.0 92:169.0 93:182.0 95:1095.0 97:117.0 100:86.0 105:907.0 107:182.0 109:74.0 110:92.0 115:487.0 116:91.0 119:550.0 121:117.0 122:52.0 127:281.0 128:39.0 131:58.0 133:2349.0 134:292.0 135:1394.0 136:116.0 137:112.0 140:71.0 147:4696.0 149:1655.0 150:258.0 151:1492.0 152:72.0 153:52.0 161:720.0 162:67.0 163:1228.0 164:205.0 165:191.0 171:120.0 174:72.0 176:61.0 177:414.0 178:509.0 179:2530.0 180:471.0 184:10.0 187:52.0 193:2787.0 194:600.0 195:341.0 200:18.0 206:346.0 207:170.0 209:845.0 210:133.0 211:52.0 223:26.0 224:34.0 228:9.0 233:604.0 234:135.0 235:146.0 236:105.0 237:782.0 238:242.0 241:22.0 243:17.0 251:616.0 252:490.0 253:220.0 254:65.0 265:327.0 266:354.0 267:24561.0 268:6636.0 269:2541.0 270:481.0 271:64.0 283:31.0 284:25.0 296:151.0 311:170.0 326:225.0 327:44.0 340:29.0 341:1305.0 342:468.0 343:124.0 344:42.0 360:35.0 369:219.0 371:41.0 376:22.0 4-hydroxyhippuric acid NIST 784581 294 12284 151012 N/A 0% 0% 0% 75% 92:132.0 95:144.0 106:27.0 107:57.0 109:177.0 110:119.0 112:79.0 116:94.0 118:2.0 120:138.0 121:266.0 125:30.0 127:1.0 128:65.0 130:360.0 131:6.0 132:2.0 133:2.0 138:62.0 142:74.0 144:311.0 145:9.0 146:155.0 150:278.0 151:84.0 155:63.0 156:534.0 157:3.0 158:10.0 160:20.0 163:27.0 173:18.0 177:36.0 178:19.0 192:2.0 193:6207.0 194:855.0 195:180.0 201:1.0 206:51.0 208:4.0 209:15.0 219:3.0 227:9.0 239:44.0 249:25.0 253:34.0 256:32.0 267:107.0 274:2.0 278:46.0 279:33.0 280:32.0 291:26.0 294:2105.0 295:573.0 296:124.0 297:15.0 309:14.0 317:96.0 324:87.0 325:33.0 327:95.0 339:244.0 341:90.0 370:17.0 395:3.0 396:13.0 401:13.0 402:8.0 406:7.0 454:16.0 455:11.0 469:68.0 470:3.0 476:21.0 4-hydroxycinnamic acid 674616 219 18344 637542 C00811 40% 10% 0% 38% 85:285.0 86:47.0 87:121.0 88:438.0 89:864.0 90:289.0 91:428.0 92:82.0 93:28.0 95:131.0 97:29.0 98:43.0 99:28.0 100:9.0 101:300.0 102:497.0 103:743.0 104:43.0 105:190.0 106:31.0 107:61.0 109:80.0 110:11.0 114:56.0 115:958.0 116:264.0 117:909.0 118:346.0 119:211.0 120:37.0 121:141.0 122:34.0 124:7.0 125:95.0 128:23.0 129:539.0 130:117.0 131:283.0 132:208.0 133:476.0 134:53.0 135:364.0 136:14.0 137:25.0 139:782.0 140:25.0 141:63.0 142:70.0 143:163.0 144:67.0 145:362.0 146:126.0 147:936.0 148:315.0 149:169.0 150:63.0 151:25.0 157:129.0 159:197.0 160:74.0 161:277.0 162:23.0 163:15.0 169:69.0 170:47.0 172:19.0 173:30.0 174:52.0 175:519.0 176:122.0 177:224.0 178:7.0 179:1037.0 180:149.0 181:5.0 182:5.0 185:69.0 186:23.0 189:83.0 190:107.0 191:471.0 192:299.0 193:39.0 194:10.0 201:5.0 203:525.0 204:218.0 205:85.0 208:7.0 209:9.0 210:22.0 212:3.0 216:24.0 217:716.0 218:97.0 219:3716.0 220:783.0 221:230.0 222:18.0 223:247.0 224:57.0 225:14.0 229:13.0 231:9.0 233:336.0 234:112.0 235:23.0 237:3.0 243:63.0 245:27.0 247:18.0 248:11.0 249:2291.0 250:588.0 251:242.0 252:67.0 255:49.0 271:3.0 272:6.0 280:3.0 287:12.0 292:6.0 293:2830.0 294:820.0 295:276.0 296:54.0 299:41.0 300:11.0 303:15.0 307:123.0 308:1654.0 309:405.0 310:167.0 317:10.0 326:10.0 333:20.0 335:5.0 342:1.0 361:94.0 362:7.0 363:35.0 380:5.0 394:12.0 397:13.0 404:3.0 417:1.0 437:7.0 4-hydroxybutyric acid 325027 233 85123 10413 C00989 100% 90% 40% 0% 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 4-hydroxybenzoate 537925 223 34016 135 C00156 0% 10% 0% 88% 85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0 4-aminobutyric acid 488730 304 1842 119 C00334 90% 60% 0% 0% 85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0 3-phenyllactic acid 516011 193 113643 3848 N/A 50% 90% 50% 75% 90:151.0 91:4047.0 92:276.0 93:36.0 101:283.0 103:861.0 104:675.0 105:348.0 115:199.0 117:554.0 118:76.0 119:236.0 120:23.0 121:151.0 123:19.0 131:1334.0 132:204.0 133:1618.0 134:213.0 135:228.0 137:22.0 144:30.0 147:9562.0 148:1737.0 149:951.0 150:54.0 161:262.0 163:188.0 164:41.0 169:74.0 175:49.0 176:17.0 177:84.0 178:39.0 190:53.0 191:160.0 192:127.0 193:7922.0 194:979.0 195:193.0 205:277.0 217:136.0 218:26.0 219:350.0 220:1026.0 221:153.0 222:28.0 226:29.0 232:19.0 251:15.0 267:371.0 268:120.0 269:30.0 283:16.0 295:194.0 296:48.0 297:24.0 350:16.0 362:15.0 363:22.0 371:17.0 387:22.0 401:18.0 444:17.0 482:14.0 3-hydroxypropionic acid 269265 177 1977 68152 C01013 90% 80% 0% 25% 85:317.0 87:1774.0 88:555.0 89:599.0 90:145.0 92:72.0 94:12.0 97:21.0 98:250.0 99:13.0 100:2863.0 101:1816.0 102:1129.0 103:1749.0 104:165.0 105:296.0 106:148.0 107:346.0 108:79.0 110:47.0 111:3.0 112:18.0 114:15.0 115:504.0 116:1895.0 117:741.0 118:214.0 124:3.0 125:97.0 127:452.0 128:11.0 129:912.0 130:261.0 131:1035.0 132:105.0 133:1862.0 134:111.0 135:188.0 139:1.0 140:13.0 142:22.0 143:205.0 144:26.0 145:66.0 147:28646.0 148:4716.0 149:2312.0 150:189.0 151:130.0 156:17.0 158:75.0 159:18.0 160:20.0 163:149.0 164:23.0 167:2.0 173:17.0 175:24.0 177:5981.0 178:1098.0 179:469.0 180:75.0 182:13.0 183:24.0 184:78.0 190:2.0 199:68.0 203:2.0 204:5.0 217:43.0 219:3455.0 220:745.0 221:260.0 222:17.0 226:17.0 233:18.0 234:34.0 240:11.0 249:15.0 251:10.0 258:16.0 264:3.0 266:19.0 273:26.0 274:11.0 280:20.0 283:9.0 301:2.0 302:13.0 304:12.0 311:16.0 312:10.0 316:26.0 319:25.0 320:6.0 324:8.0 326:8.0 332:25.0 334:5.0 335:49.0 341:17.0 343:16.0 344:13.0 346:10.0 348:18.0 354:11.0 355:18.0 357:16.0 373:5.0 374:10.0 376:13.0 378:4.0 385:17.0 388:13.0 391:15.0 394:26.0 400:2.0 405:1.0 408:20.0 412:20.0 413:12.0 415:16.0 422:3.0 426:2.0 434:9.0 441:12.0 444:12.0 452:6.0 459:5.0 461:33.0 462:12.0 464:31.0 468:20.0 472:5.0 477:3.0 480:4.0 482:42.0 485:15.0 487:26.0 489:18.0 490:17.0 494:24.0 3-hydroxyphenylacetic acid 527648 164 32360 12122 C05593 0% 0% 0% 100% 88:403.0 89:1968.0 90:785.0 91:466.0 92:69.0 94:4.0 95:264.0 96:6.0 97:9.0 98:68.0 99:48.0 100:15.0 101:501.0 102:233.0 103:1057.0 104:282.0 105:1724.0 106:281.0 107:122.0 108:247.0 109:95.0 110:133.0 111:66.0 112:213.0 113:330.0 114:171.0 115:2107.0 116:239.0 117:2387.0 118:279.0 119:250.0 121:128.0 122:5.0 123:17.0 124:48.0 126:30.0 127:55.0 128:255.0 129:2636.0 130:687.0 131:1253.0 132:157.0 133:2529.0 134:464.0 135:827.0 136:58.0 137:96.0 138:2.0 139:13.0 140:103.0 141:74.0 142:87.0 143:273.0 145:211.0 146:25.0 147:10238.0 148:1447.0 149:2379.0 150:323.0 151:221.0 152:37.0 153:8.0 155:199.0 157:64.0 159:477.0 160:8.0 161:630.0 162:131.0 163:1010.0 164:5265.0 165:1085.0 166:353.0 167:169.0 168:57.0 169:71.0 171:315.0 172:30.0 175:261.0 177:339.0 178:126.0 179:462.0 180:210.0 181:72.0 182:9.0 183:77.0 184:79.0 185:29.0 187:23.0 188:92.0 189:499.0 190:79.0 191:876.0 192:57.0 193:238.0 195:29.0 197:47.0 200:71.0 203:473.0 204:311.0 205:2356.0 206:533.0 207:273.0 208:56.0 209:179.0 210:15.0 211:64.0 212:8.0 213:55.0 214:12.0 216:146.0 217:148.0 221:202.0 222:57.0 224:35.0 225:41.0 226:138.0 227:202.0 228:20.0 231:5552.0 232:1187.0 233:535.0 234:50.0 235:36.0 236:31.0 237:108.0 240:70.0 241:120.0 242:31.0 243:54.0 244:146.0 245:141.0 250:6.0 252:932.0 253:221.0 254:31.0 255:58.0 256:203.0 257:12.0 259:9.0 263:39.0 265:119.0 272:24.0 274:48.0 277:13.0 278:19.0 281:1424.0 282:278.0 283:111.0 286:2.0 287:48.0 292:6.0 296:1302.0 297:241.0 298:140.0 299:13.0 300:64.0 301:20.0 314:176.0 315:27.0 319:12.0 325:19.0 337:1.0 344:12.0 347:16.0 352:23.0 362:3.0 363:15.0 368:28.0 374:35.0 383:28.0 387:23.0 390:17.0 396:9.0 410:1.0 413:10.0 415:23.0 421:5.0 423:7.0 434:4.0 440:5.0 451:35.0 453:23.0 455:7.0 461:6.0 465:12.0 470:17.0 473:47.0 484:31.0 492:10.0 495:21.0 3-hydroxybutyric acid 278829 191 46 92135 C01089 100% 50% 100% 100% 85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0 3-aminoisobutyric acid 452655 248 12265 64956 C05145 20% 40% 0% 88% 85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0 3,6-anhydro-D-galactose 588886 231 102714 16069996 C06474 100% 90% 20% 0% 85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0 3,4-dihydroxyhydrocinnamic acid NIST 673176 179 34133 348154 C10447 0% 0% 0% 38% 86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0 3,4-dihydroxycinnamic acid 748847 219 16546 689043 C01197 20% 20% 0% 38% 85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0 3-(4-hydroxyphenyl)propionic acid 598147 179 110341 10394 C01744 60% 80% 60% 38% 85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0 2-picolinic acid 383668 180 121035 1018 C10164 40% 40% 0% 25% 86:84.0 92:84.0 93:239.0 95:84.0 106:547.0 108:158.0 109:135.0 115:87.0 120:119.0 122:176.0 124:29.0 125:35.0 128:45.0 136:2525.0 137:206.0 138:56.0 142:41.0 148:162.0 150:356.0 151:110.0 152:531.0 153:126.0 157:71.0 166:36.0 167:140.0 180:3764.0 181:391.0 182:142.0 204:31.0 219:28.0 226:18.0 232:21.0 257:32.0 267:68.0 287:53.0 288:18.0 289:25.0 293:23.0 294:25.0 298:27.0 322:15.0 332:14.0 472:15.0 487:14.0 2-monopalmitin 890356 129 2080 123409 N/A 10% 10% 10% 0% 85:1173.0 86:178.0 88:144.0 89:1066.0 90:126.0 91:140.0 94:99.0 95:941.0 96:63.0 97:733.0 98:502.0 99:592.0 100:60.0 101:2348.0 102:302.0 103:7151.0 104:680.0 105:645.0 107:102.0 109:408.0 111:290.0 112:75.0 113:755.0 115:765.0 116:501.0 117:1096.0 118:156.0 119:207.0 123:127.0 125:88.0 127:131.0 128:189.0 129:12972.0 130:1803.0 131:2768.0 132:385.0 133:1642.0 134:217.0 135:186.0 137:85.0 139:19.0 143:108.0 145:474.0 146:204.0 147:7648.0 148:1225.0 149:1173.0 150:133.0 151:73.0 159:196.0 160:26.0 161:43.0 162:41.0 163:508.0 164:87.0 165:50.0 173:110.0 174:175.0 175:227.0 177:209.0 179:23.0 185:65.0 188:20.0 189:108.0 191:1803.0 192:340.0 194:31.0 201:119.0 202:39.0 203:2064.0 204:417.0 205:200.0 206:21.0 213:55.0 217:1104.0 218:3952.0 219:901.0 220:246.0 221:159.0 239:235.0 240:28.0 244:19.0 257:48.0 266:28.0 312:20.0 313:564.0 314:155.0 315:34.0 327:24.0 342:17.0 360:15.0 370:15.0 401:22.0 402:14.0 403:45.0 420:21.0 2-monoolein 941794 129 84531 5319879 N/A 100% 90% 80% 0% 85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0 2-ketoisocaproic acid 310761 89 208 70 C00233 20% 30% 100% 100% 85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0 2-hydroxyvaleric acid 309587 131 25922 98009 N/A 100% 70% 100% 100% 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 493127 121 62821 5371086 N/A 10% 50% 0% 0% 92:7296.0 93:18612.0 94:2112.0 109:1051.0 120:2288.0 121:105237.0 122:13422.0 137:1363.0 138:27592.0 149:35355.0 150:4587.0 151:3263.0 165:1168.0 166:14358.0 167:1926.0 179:1198.0 180:554.0 182:393.0 193:965.0 194:18878.0 195:2730.0 196:401.0 197:781.0 198:281.0 220:247.0 256:723.0 266:129.0 284:240.0 302:53.0 324:16.0 329:21.0 336:12.0 338:145.0 339:19.0 352:23.0 353:445.0 354:152.0 367:7.0 383:8.0 394:2.0 398:6.0 444:5.0 466:5.0 474:10.0 2-hydroxyhexanoic acid 323093 159 106285 99824 N/A 50% 30% 0% 0% 85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0 2-hydroxyglutaric acid 506306 247 2000 43 C02630 0% 0% 100% 50% 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 2-hydroxybutanoic acid 259536 131 49389 440864 C05984 40% 10% 90% 0% 95:139.0 99:123.0 105:75.0 116:201.0 117:132.0 130:517.0 131:18532.0 132:2151.0 133:1385.0 135:129.0 143:687.0 149:227.0 151:13.0 161:13.0 174:55.0 188:47.0 189:36.0 190:200.0 192:36.0 205:1363.0 206:211.0 207:9.0 217:29.0 233:504.0 234:48.0 235:11.0 2-deoxytetronic acid 433456 189 1208 150929 N/A 0% 10% 10% 100% 85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0 2,5-dihydroxypyrazine NIST 397526 241 2254 23368901 N/A 30% 10% 0% 25% 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 2,3-dihydroxybutanoic acid NIST 384796 292 31743 250402 N/A 0% 0% 50% 88% 87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0 1-monostearin 959214 203 648 24699 D01947 20% 0% 90% 0% 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 1-monopalmitin 901749 129 2070 14900 C01885 80% 20% 100% 0% 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 1-methyladenosine 829921 259 106901 27476 C02494 20% 40% 0% 38% 87:114.0 88:94.0 89:616.0 90:83.0 92:43.0 94:28.0 95:82.0 96:126.0 97:728.0 98:68.0 99:269.0 101:792.0 102:237.0 103:9854.0 104:917.0 105:242.0 107:72.0 108:259.0 110:108.0 111:203.0 113:300.0 115:2852.0 116:626.0 117:1680.0 118:221.0 119:192.0 121:27.0 122:69.0 125:51.0 126:88.0 129:1501.0 130:201.0 131:876.0 132:134.0 133:1144.0 134:156.0 136:64.0 138:159.0 139:43.0 140:48.0 141:303.0 142:133.0 143:936.0 144:111.0 145:485.0 147:2738.0 148:297.0 149:394.0 150:47.0 151:181.0 152:68.0 153:330.0 155:102.0 156:152.0 157:573.0 158:147.0 159:187.0 163:70.0 167:26.0 169:1612.0 170:265.0 171:273.0 172:23.0 173:77.0 174:86.0 175:51.0 176:35.0 177:68.0 178:33.0 181:71.0 182:54.0 183:30.0 187:29.0 189:444.0 190:145.0 191:182.0 197:30.0 202:28.0 203:151.0 204:418.0 205:126.0 206:108.0 214:48.0 215:135.0 216:23.0 217:1190.0 218:276.0 219:120.0 223:63.0 224:26.0 229:241.0 230:145.0 231:313.0 232:87.0 234:239.0 235:856.0 236:88.0 237:34.0 239:29.0 243:1087.0 244:321.0 245:282.0 246:67.0 247:94.0 248:56.0 249:78.0 250:68.0 258:29.0 259:3227.0 260:838.0 261:401.0 262:94.0 263:95.0 265:29.0 275:39.0 276:27.0 289:22.0 300:24.0 305:51.0 307:52.0 321:43.0 322:29.0 323:41.0 333:60.0 347:13.0 348:17.0 349:227.0 350:105.0 355:22.0 364:16.0 365:87.0 366:38.0 367:32.0 389:28.0 417:21.0 419:24.0 429:31.0 437:55.0 438:47.0 439:28.0 449:27.0 496:38.0 499:28.0 1-kestose 1123027 361 14692 440080 C03661 100% 100% 0% 100% 85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 180:18.0 181:61.0 182:17.0 183:177.0 184:45.0 185:75.0 186:16.0 187:23.0 188:6.0 189:390.0 190:88.0 191:825.0 192:130.0 193:45.0 194:39.0 195:11.0 196:9.0 197:33.0 198:11.0 199:80.0 200:3.0 201:77.0 202:1.0 203:110.0 204:487.0 205:275.0 206:42.0 207:91.0 208:52.0 209:55.0 210:18.0 212:15.0 213:21.0 214:15.0 215:184.0 216:62.0 217:6037.0 218:1228.0 219:541.0 220:116.0 221:129.0 222:35.0 223:33.0 224:19.0 225:19.0 226:11.0 227:35.0 228:30.0 229:165.0 230:531.0 231:268.0 232:92.0 233:126.0 234:43.0 235:16.0 236:14.0 237:9.0 238:16.0 239:30.0 240:1.0 241:50.0 242:11.0 243:591.0 244:172.0 245:175.0 246:62.0 247:62.0 248:14.0 249:24.0 250:21.0 251:36.0 252:6.0 253:14.0 254:4.0 255:60.0 256:40.0 257:231.0 258:57.0 259:135.0 260:37.0 261:25.0 262:37.0 263:27.0 264:7.0 265:31.0 266:24.0 268:12.0 269:2.0 270:6.0 271:758.0 272:177.0 273:152.0 274:50.0 275:35.0 276:28.0 277:27.0 278:16.0 279:21.0 280:5.0 281:12.0 282:8.0 283:30.0 284:7.0 285:31.0 286:9.0 287:15.0 288:9.0 289:35.0 290:26.0 291:78.0 292:38.0 293:24.0 294:18.0 295:10.0 296:20.0 297:9.0 298:7.0 299:13.0 300:4.0 301:15.0 302:22.0 303:13.0 304:21.0 305:110.0 306:34.0 307:35.0 308:18.0 309:8.0 310:9.0 311:13.0 312:12.0 313:20.0 314:13.0 315:25.0 316:8.0 317:46.0 318:21.0 319:202.0 320:113.0 321:59.0 322:26.0 323:7.0 324:2.0 325:13.0 326:3.0 327:28.0 328:10.0 329:10.0 330:3.0 331:113.0 332:71.0 333:35.0 334:28.0 335:18.0 336:20.0 337:23.0 338:8.0 339:13.0 340:20.0 341:19.0 342:22.0 343:15.0 344:13.0 345:29.0 346:38.0 347:24.0 348:15.0 349:6.0 350:16.0 352:18.0 353:6.0 354:3.0 355:12.0 356:5.0 357:9.0 358:1.0 359:15.0 360:197.0 361:3314.0 362:1293.0 363:560.0 364:160.0 365:42.0 366:8.0 367:12.0 368:3.0 369:24.0 370:15.0 371:14.0 372:17.0 373:4.0 374:19.0 375:8.0 376:3.0 377:10.0 378:11.0 379:27.0 380:8.0 381:6.0 382:7.0 383:3.0 384:16.0 385:25.0 386:8.0 387:22.0 388:17.0 389:4.0 390:9.0 391:6.0 392:5.0 393:12.0 394:6.0 397:2.0 399:13.0 400:6.0 401:25.0 402:17.0 403:36.0 404:9.0 405:5.0 406:1.0 407:28.0 408:14.0 409:10.0 410:3.0 411:11.0 412:17.0 413:5.0 414:11.0 416:5.0 417:15.0 418:11.0 420:17.0 421:29.0 422:7.0 423:3.0 424:18.0 425:18.0 426:14.0 427:4.0 428:4.0 429:31.0 430:18.0 431:6.0 432:19.0 433:8.0 434:19.0 435:20.0 436:76.0 437:442.0 438:232.0 439:130.0 440:47.0 441:33.0 442:18.0 443:6.0 444:5.0 445:12.0 446:19.0 447:8.0 448:13.0 449:15.0 450:63.0 451:343.0 452:198.0 453:118.0 454:44.0 455:15.0 456:21.0 457:10.0 459:29.0 461:25.0 462:12.0 463:12.0 464:1.0 465:3.0 466:14.0 467:2.0 468:5.0 469:16.0 470:7.0 471:15.0 472:8.0 473:3.0 475:30.0 476:3.0 477:3.0 478:2.0 479:7.0 480:7.0 481:5.0 482:4.0 483:6.0 484:7.0 485:10.0 486:15.0 487:3.0 488:6.0 489:5.0 490:8.0 491:6.0 492:16.0 494:5.0 495:12.0 496:9.0 497:6.0 498:6.0 500:19.0 1,2-cyclohexanedione 552422 129 103838 13006 C06105 0% 0% 0% 100% 86:186.0 98:30.0 99:732.0 101:655.0 102:106.0 109:639.0 115:161.0 119:276.0 128:818.0 129:5735.0 130:758.0 131:731.0 133:1122.0 134:129.0 135:125.0 139:152.0 143:115.0 147:3211.0 148:439.0 149:1008.0 150:109.0 155:130.0 163:18.0 171:3182.0 172:346.0 183:13.0 199:20.0 203:564.0 220:24.0 234:228.0 235:17.0 236:33.0 245:203.0 246:36.0 247:38.0 261:1236.0 262:226.0 324:15.0 363:72.0 364:70.0 466:13.0