130729dlvsa01_1 130729dlvsa19_1 130729dlvsa21_1 130729dlvsa22_1 130729dlvsa24_1 130729dlvsa26_1 130729dlvsa28_1 130729dlvsa30_2 130729dlvsa32_2 130729dlvsa34_2 130729dlvsa36_2 130729dlvsa03_1 130729dlvsa38_2 130729dlvsa40_2 130729dlvsa42_3 130729dlvsa44_3 130729dlvsa46_3 130729dlvsa48_2 130729dlvsa50_2 130730dlvsa01_2 130730dlvsa03_2 130730dlvsa05_2 130729dlvsa05_1 130730dlvsa07_2 130730dlvsa09_1 130730dlvsa11_1 130730dlvsa13_1 130730dlvsa16_1 130730dlvsa18_1 130730dlvsa20_1 130730dlvsa22_1 130730dlvsa24_1 130729dlvsa07_1 130730dlvsa26_1 130730dlvsa28_1 130730dlvsa30_1 130730dlvsa32_1 130730dlvsa33_1 130730dlvsa35_1 130730dlvsa37_3 130730dlvsa38_3 130730dlvsa40_1 130730dlvsa42_1 130729dlvsa09_1 130730dlvsa44_1 130730dlvsa46_1 130730dlvsa48_2 130730dlvsa50_1 130731dlvsa02_1 130731dlvsa04_1 130731dlvsa06_1 130731dlvsa08_1 130731dlvsa10_2 130731dlvsa12_1 130729dlvsa11_1 130731dlvsa14_1 130731dlvsa16_1 130731dlvsa18_1 130731dlvsa20_1 130731dlvsa22_1 130731dlvsa24_1 130731dlvsa26_1 130731dlvsa28_1 130731dlvsa30_1 130731dlvsa32_1 130729dlvsa13_1 130731dlvsa34_1 130731dlvsa36_1 130731dlvsa38_1 130731dlvsa40_1 130731dlvsa42_1 130731dlvsa44_1 130731dlvsa46_1 130731dlvsa48_1 130731dlvsa50_1 130801dlvsa02_1 130729dlvsa15_1 130801dlvsa04_1 130801dlvsa06_1 130801dlvsa08_1 130801dlvsa10_1 130801dlvsa12_1 130729dlvsa17_1 130729dlvsa02_1 130729dlvsa20_1 130729dlvsa23_1 130729dlvsa25_1 130729dlvsa27_1 130729dlvsa29_1 130729dlvsa31_2 130729dlvsa33_2 130729dlvsa35_2 130729dlvsa37_2 130729dlvsa04_1 130729dlvsa39_2 130729dlvsa41_2 130729dlvsa43_3 130729dlvsa45_3 130729dlvsa47_3 130729dlvsa49_2 130730dlvsa02_2 130730dlvsa04_2 130730dlvsa06_2 130729dlvsa06_1 130730dlvsa08_2 130730dlvsa10_1 130730dlvsa12_1 130730dlvsa14_1 130730dlvsa15_1 130730dlvsa17_1 130730dlvsa19_1 130730dlvsa21_1 130730dlvsa23_1 130730dlvsa25_1 130729dlvsa08_1 130730dlvsa27_1 130730dlvsa29_1 130730dlvsa31_1 130730dlvsa34_1 130730dlvsa36_1 130730dlvsa39_3 130730dlvsa41_1 130730dlvsa43_1 130729dlvsa10_1 130730dlvsa45_1 130730dlvsa47_1 130730dlvsa49_1 130731dlvsa01_1 130731dlvsa03_1 130731dlvsa05_1 130731dlvsa07_1 130731dlvsa09_1 130731dlvsa11_1 130731dlvsa13_1 130729dlvsa12_1 130731dlvsa15_1 130731dlvsa17_1 130731dlvsa19_1 130731dlvsa21_1 130731dlvsa23_1 130731dlvsa25_1 130731dlvsa27_1 130731dlvsa29_1 130731dlvsa31_1 130731dlvsa33_1 130729dlvsa14_1 130731dlvsa35_1 130731dlvsa37_1 130731dlvsa39_1 130731dlvsa41_1 130731dlvsa43_1 130731dlvsa45_1 130731dlvsa47_1 130731dlvsa49_1 130801dlvsa01_1 130801dlvsa03_1 130729dlvsa16_1 130801dlvsa05_1 130801dlvsa07_1 130801dlvsa09_1 130801dlvsa11_1 130801dlvsa13_1 130729dlvsa18_1 130801dlvsa28_1 130801dlvsa27_1 130801dlvsa26_1 130801dlvsa25_1 130801dlvsa24_1 130801dlvsa23_1 130801dlvsa22_1 130801dlvsa21_1 130801dlvsa20_1 130801dlvsa19_2 130801dlvsa18_2 130801dlvsa17_2 130801dlvsa16_1 130801dlvsa15_1 130801dlvsa14_1 130801dlvsa29_1 130801dlvsa30_2 130801dlvsa31_1 xylose 91 155 194 120 215 223 104 360 101 392 96 321 190 148 241 191 170 203 362 165 145 142 429 462 123 220 182 222 197 178 334 206 115 178 111 542 212 128 75 131 114 208 147 233 5013 195 512 164 337 73 641 159 233 162 253 297 122 223 221 198 85 151 235 372 247 351 161 162 253 2545 1471 165 154 590 313 257 100 765 388 162 123 289 159 91 137 165 244 219 266 63 241 355 72 350 99 1172 274 228 204 246 214 85 124 305 437 130 192 149 177 179 223 96 301 380 113 304 115 589 110 54 233 329 169 28 256 320 480 465 303 174 493 253 135 98 77 244 125 99 177 125 267 144 265 205 191 193 132 228 439 2485 1337 124 130 284 386 100 11 646 932 403 93 151 44 187 178 175 259 237 233 245 186 203 103 187 235 164 132 143 166 250 202 xylitol 105 178 168 233 143 101 67 642 767 266 137 203 985 187 95 439 252 190 355 37 409 209 301 584 162 207 396 231 224 189 550 426 253 5827 141 158 531 227 136 165 169 133 138 173 836 338 285 1421 260 202 417 262 270 142 302 260 195 196 554 194 287 215 3517 137 223 218 316 267 511 279 199 257 124 302 310 187 170 143 256 321 155 1068 116 165 169 90 183 66 199 478 142 154 175 219 914 287 121 471 201 207 136 335 117 359 546 251 180 228 166 300 203 260 575 470 272 5740 159 273 405 161 142 276 197 178 509 987 201 1285 172 201 269 184 171 194 182 180 145 262 621 392 254 220 4725 182 343 307 243 232 394 170 284 234 146 215 266 247 174 225 417 205 144 1026 123 298 388 290 353 316 296 278 355 399 217 292 255 262 280 341 330 302 278 xanthine 84 86 77 166 154 49 45 82 25 120 95 57 65 72 42 62 92 80 79 99 64 107 61 70 83 85 69 137 45 78 60 103 110 86 35 50 65 49 99 83 67 79 109 70 119 65 44 107 269 41 81 60 44 42 90 138 113 71 60 50 76 74 97 45 87 72 83 37 50 197 50 96 32 66 100 91 84 37 75 66 39 49 62 108 147 115 73 95 52 116 109 214 105 115 223 116 193 142 211 263 138 157 111 104 275 109 132 118 173 102 177 109 73 209 168 214 40 86 258 136 63 190 91 144 149 123 109 124 325 84 92 119 104 72 152 244 122 146 112 133 138 131 128 107 223 74 167 180 115 124 46 97 123 87 118 73 139 154 112 166 129 80 104 69 62 59 50 65 47 59 122 130 64 72 65 94 54 60 81 82 42 valine 92093 81270 105985 92216 100462 101908 75301 42097 62866 59653 112346 76000 77743 86591 49075 104857 49766 61921 45590 82089 78112 68584 64564 59694 112517 107763 105039 91925 79217 67212 84642 118677 81413 62915 37476 68261 98089 59991 85652 54240 95642 49398 70668 55676 66850 97550 67031 112480 85858 82996 79736 81335 115830 59385 107037 92099 90443 85670 67303 82039 77704 55709 48947 55024 72743 74372 124005 73715 99342 88858 69290 154145 100322 116103 103278 66061 69923 67827 82625 84867 120837 100551 82694 104080 76406 87330 112382 91412 107275 36959 61199 59892 85477 83751 64542 79592 58255 106361 53349 65822 79730 72662 57140 59215 66452 109555 91917 91050 84412 88477 90308 62324 90863 119844 79000 62012 37429 66440 81073 80100 82321 79070 66274 53435 55296 75460 72247 98914 68950 80211 63674 84044 101632 53721 88078 81194 92795 86845 76004 84850 81251 61707 66332 54089 55230 81381 88801 50917 75180 93475 64874 113723 90856 87432 92567 51040 71868 74834 93978 85975 97832 105582 81369 53766 75780 75768 68845 69509 71846 73511 75373 76504 56015 61705 68593 69850 67678 72290 58814 76929 65113 uridine 117 242 118 204 133 99 94 84 199 41 168 176 170 111 133 82 166 120 94 122 261 250 122 143 214 72 314 204 223 173 113 184 83 224 138 152 231 63 125 141 123 106 88 135 187 144 146 291 135 142 245 212 159 80 169 54 221 76 148 131 115 108 67 258 142 163 151 184 189 155 154 158 169 140 178 180 60 53 172 116 72 92 60 102 110 108 120 68 131 25 88 195 75 113 123 61 78 68 71 141 76 147 221 64 92 97 91 112 233 109 98 123 60 92 116 30 112 181 116 117 123 83 16 120 203 87 102 106 89 128 122 88 46 60 69 148 134 42 27 61 83 97 270 71 75 74 30 99 141 153 98 50 78 108 128 105 63 50 128 92 119 50 52 90 136 140 92 33 136 134 118 214 75 157 167 24 142 24 116 36 128 uric acid 5687 23880 15489 17165 13534 12925 7390 50943 30589 58216 41987 24508 23865 18458 9451 18213 15682 8130 19855 17412 17541 12690 28574 18950 24620 10086 16926 15509 18188 19237 11332 8973 4966 23017 3741 13466 16426 7068 9243 13287 8645 12546 29796 7560 13351 21863 19990 16636 17220 21651 18672 8995 8345 8759 23711 15071 8494 22787 22461 20130 30189 13878 7436 26171 15456 26546 11609 6727 18051 17111 16950 19924 12662 17225 22368 19029 12862 12154 15453 7021 3965 26597 2123 4934 25317 19579 14819 7556 7289 37318 28855 58733 36299 22294 27699 16048 29692 19527 17100 14002 21052 25671 26348 22176 21138 25016 10602 12525 12118 8481 12275 20203 8217 8186 5257 26634 2438 9868 10934 11151 13068 10497 17379 7913 8203 19371 11773 10935 15254 8954 15064 8386 5599 7466 18311 10339 9265 11850 17727 12972 10076 12594 7253 14399 11785 20863 8439 6252 11684 8316 6231 16225 8616 9683 13806 13690 15913 10940 9300 6775 4388 15608 3076 17932 20087 20973 18413 19260 21617 22220 20296 24200 17156 21303 19233 19403 19426 24080 20936 20255 17112 urea 309480 194114 166416 353575 12818 79083 227147 83452 111154 210175 56353 182128 296819 232336 228482 164748 306413 15612 270391 245321 259324 157650 293217 48267 271549 279551 155857 233351 306085 305086 270828 285849 225727 250438 140020 319764 56302 1005 197368 229777 321000 253844 111400 261704 30384 290864 249039 9430 2078 192371 138390 235379 14655 194605 29232 16977 221364 239672 249328 258027 46636 173887 219458 123749 236817 126155 4795 34320 99052 221493 250141 122094 183507 109016 31746 132728 134362 205377 408685 253903 13166 213197 179204 194074 124554 302191 45248 218530 9160 265262 76414 139563 222206 28030 202246 76485 120416 117075 209950 57304 161924 218251 242865 188672 12907 8175 243759 215693 14178 181013 15783 260977 194006 9895 179414 146304 106268 246874 150770 154005 84343 192679 116232 134663 307959 228235 184438 147368 156265 197470 285048 174956 211315 129220 208738 175486 169409 199530 198929 260665 191183 142639 6850 150643 278339 245663 179973 271277 259496 30878 157773 201328 177695 316257 209996 302464 124607 180948 22193 197659 173253 11710 127488 216712 138706 227873 70776 93502 226225 141688 265465 150300 248810 125073 305354 256695 239044 87748 105358 191430 171407 tyrosine 28597 37790 42689 24756 22282 33698 17624 26447 29544 29621 41098 36963 20707 32236 18871 29242 22812 16235 13326 21773 24518 30043 15932 17218 34670 45486 39929 27727 39741 27069 23771 31781 24653 13029 26966 30385 26462 15487 25622 13441 27980 15214 26213 20087 16282 41547 18380 31430 27888 20930 25050 27983 46512 16600 23684 18107 24969 22710 23140 30436 28603 26328 19784 24914 22582 15027 60640 29600 53709 42964 30921 42910 49418 34732 27082 30713 12558 17981 21527 26176 57574 26319 25566 28402 32120 29260 22977 34805 26246 13777 22061 19863 31849 32366 15857 23222 30514 27391 23264 20113 22768 22266 26130 14938 18393 32151 33787 36822 30483 21910 38282 23955 21588 31817 23209 13925 24613 28581 27112 30249 20225 31337 21777 19713 11386 24151 20170 25244 28467 18235 18735 22947 41424 15510 20954 15726 28253 27327 23546 24199 22027 30810 30431 24680 23423 35052 47152 24705 41516 41840 31294 42562 40400 27818 27144 23173 14927 20972 33058 24763 50245 29912 29050 19687 22802 24447 20359 21118 26853 25191 29156 30577 19914 27627 27623 22253 19772 25953 22929 27400 18857 tryptophan 33647 35441 11493 15511 24940 22243 6960 12207 30580 40421 40802 40541 20152 22001 8318 28116 21068 6696 6043 20407 12215 24691 10323 13491 45633 33062 22756 18688 32507 30696 14586 20234 23548 11896 20660 14019 23716 1807 10170 2770 28162 4357 27990 17541 7951 43086 15041 36390 16745 18232 16706 31220 33544 12505 16742 19547 29030 19113 25707 27280 10993 6889 10708 17852 20916 5139 28920 17170 53870 36129 29535 20843 39366 28380 26502 22070 4759 4535 17901 12782 38606 17392 8845 42274 40393 20524 34312 30510 31248 9981 27561 39424 35874 41731 20629 17631 29376 39254 27552 27770 30407 19765 27336 14417 23137 49072 29566 21199 28703 16656 37190 30502 19886 27710 27325 21424 20176 15826 20503 37820 17375 23460 25232 21044 6243 24676 22361 35270 29622 17130 14169 31086 37553 15713 25358 21111 39182 30743 33444 29029 15142 28711 45922 23054 28709 38120 34647 22410 49432 40417 31663 23777 36804 32052 40106 21645 19793 12125 31866 21078 40966 37353 36108 8470 13966 21458 7708 9187 22712 20744 27738 29468 13670 24758 24742 15997 12911 23774 16285 21804 8467 trihydroxypyrazine NIST 85 217 81 219 138 32 66 88 53 141 80 101 72 57 142 130 114 179 188 184 96 122 94 179 123 108 159 60 52 145 91 74 148 142 52 92 140 80 170 157 55 218 43 61 81 72 78 88 59 54 124 103 112 95 138 148 96 116 123 166 203 262 188 116 53 199 74 128 53 102 81 122 60 132 126 45 99 125 113 119 138 172 114 43 29 88 104 79 54 53 67 53 25 83 58 75 29 80 75 111 41 59 54 44 111 57 114 83 48 29 76 44 37 74 72 85 42 72 41 28 196 65 29 28 112 48 46 90 26 39 95 91 61 53 50 69 53 55 76 108 55 81 69 42 53 60 36 30 31 33 40 48 47 84 49 90 30 47 75 80 57 49 64 70 116 109 168 163 124 141 118 73 97 96 57 112 76 69 97 140 138 trans-4-hydroxyproline 1644 1297 423 257 288 164 79 842 1082 1000 1475 2955 1455 692 419 630 550 241 611 647 540 922 1236 978 1352 1338 1225 711 850 1212 713 1368 1391 1837 517 1050 1547 450 739 565 1131 297 927 345 1919 773 631 1585 1153 528 972 870 1016 330 1684 663 373 584 915 81 41 682 839 111 590 1183 811 659 994 495 545 1335 854 654 474 387 931 372 921 329 455 293 785 510 701 303 71 535 63 1258 783 1380 1806 2177 1271 508 250 493 418 549 637 682 528 1758 1028 994 818 878 799 753 1191 584 1389 1927 465 1237 891 793 735 1093 627 646 967 747 1098 592 449 1221 1015 1084 1187 831 1017 350 37 667 365 664 974 85 1093 656 1285 466 704 1016 863 749 1338 499 643 1667 1159 718 712 440 52 550 997 464 511 467 60 445 552 498 65 453 430 602 557 1046 596 593 587 346 653 623 36 435 603 tocopherol alpha 609 522 567 609 45 76 62 1861 1463 2781 3086 613 2970 4460 1862 3199 3403 4342 3912 3056 1547 1713 635 4723 1054 1144 725 814 1950 927 303 340 394 354 1881 1278 1287 845 1246 2092 3653 857 768 656 1953 4061 3498 3028 4441 2337 3255 1227 1393 999 979 1087 1548 2293 3575 4111 1921 1834 691 712 3799 824 789 3645 1125 1416 573 513 368 714 802 682 825 394 67 136 690 551 487 842 1294 41 48 52 103 1285 1140 2195 2336 639 3058 2311 1364 1896 3875 4029 2466 2119 738 861 2813 731 1112 616 1342 942 2901 1055 383 394 681 375 1094 921 579 343 3867 433 574 1095 333 776 1475 882 1338 594 707 736 885 1002 1309 485 766 652 873 2144 2185 839 766 953 1488 1687 1506 1807 970 1133 1210 932 1107 1776 2629 2968 727 590 613 312 2915 2847 866 4465 3971 4279 4958 5259 4226 5236 5000 6057 3596 4693 3885 3688 4381 4952 4970 4017 4073 threonine 21602 21730 18369 15927 25806 21787 15989 12992 17454 24218 24089 27366 12978 13235 12312 22057 17070 17745 10880 23217 17615 27477 23290 24189 21877 21437 21120 14903 19512 15302 19624 17230 14248 11359 7430 15091 11291 14501 17537 12484 18833 8270 16207 13471 12817 20477 15419 20846 14204 20987 17506 33745 29813 6894 18401 16171 18971 13945 18259 15376 21259 13468 17483 14211 21752 14563 23036 19162 29059 21918 18260 22360 21471 23787 20106 22085 13801 17374 17345 14996 21241 19793 30623 22471 21995 14273 30268 19858 22077 9375 17409 25300 20072 28012 12257 13832 15614 25377 19278 20036 22982 16785 25294 22547 27543 23098 16336 19306 16846 14363 20638 15506 17748 17756 15333 12606 6693 14745 14459 17861 15685 16098 14869 13445 11010 15138 15396 18758 13325 21915 13046 31230 27566 6812 15902 16394 17681 14256 19939 10878 15230 13248 22561 15352 18481 18694 17818 15097 24955 22358 16551 21732 17829 17372 19940 15308 14637 19695 19257 15193 17599 20054 31281 16025 17516 16684 16401 16971 15841 17747 16226 15463 13800 16478 15334 14327 16002 18400 17953 15403 15839 threonic acid 344 833 491 681 1461 1370 412 763 484 1341 1028 1281 730 635 144 200 1129 887 640 478 1811 257 351 721 1489 2403 478 986 2538 1163 1682 898 210 353 1575 1209 639 1181 566 1017 1483 164 715 1136 2708 1806 2354 1448 2077 401 1372 1593 1371 138 869 1489 2129 1370 1981 1436 1684 2970 1180 809 360 776 400 1583 447 1853 2983 215 1391 711 1809 1353 1037 1197 2011 1044 833 1928 178 523 1620 1151 2276 3191 1445 574 264 1353 860 2632 861 503 158 303 899 1925 1240 3083 300 545 791 2853 4635 986 2208 749 4189 2893 3419 1466 354 502 2419 2659 1307 1403 1244 824 958 2024 2822 2814 5606 2644 2997 496 2265 2811 1593 215 2822 2339 3837 1934 3384 1890 1942 5256 2603 1115 655 2897 624 2134 802 2889 4504 271 1319 920 2800 2289 1868 2991 3171 2149 1052 2968 268 1280 1316 1155 1383 1231 1209 1303 1335 1364 1007 1203 1077 1061 1135 1315 1326 1143 1212 threitol 223 196 332 300 422 247 248 538 208 282 231 265 155 471 141 242 292 205 256 324 444 185 342 542 393 236 305 301 339 316 424 437 308 275 112 418 503 272 211 217 230 207 320 192 2588 589 356 235 370 166 422 393 267 222 606 286 239 379 318 339 313 369 400 502 195 379 195 313 367 793 1216 406 329 376 440 240 168 350 246 271 121 252 184 202 150 247 467 300 378 400 276 351 139 268 125 414 109 242 161 219 339 310 171 424 519 275 185 180 272 201 367 422 260 459 165 313 187 470 216 190 326 270 303 139 1793 417 382 210 317 146 328 414 282 109 336 188 229 425 281 159 247 356 573 513 249 425 243 300 347 754 1127 221 285 321 347 268 174 382 411 229 103 243 39 258 303 241 309 345 252 320 312 326 223 248 258 219 260 279 324 284 242 taurine 416 788 1916 2992 3397 1522 1940 2285 1054 2023 2760 1290 4410 7140 182 489 487 445 1525 2152 1062 981 2779 1714 1595 994 2253 3936 3047 1085 1091 2071 1976 2124 410 1718 3793 5014 1260 843 3746 177 1105 2549 835 2282 574 1209 2737 1607 4785 1033 1325 376 1529 1106 2947 3529 1306 1168 973 1054 895 1527 1603 579 1993 1915 2103 1959 2093 970 1471 797 722 2197 1037 448 1471 1312 633 1601 797 1516 3861 4991 4963 3319 3681 3099 3385 4839 3273 4885 5995 6452 1471 2377 1929 3226 5011 4780 3202 3777 8485 2668 3158 1968 5597 4231 5424 4535 4818 4674 4042 3490 1649 3517 4666 3512 915 1749 1948 6143 3769 3333 4832 4152 5281 1785 4184 4022 2873 1980 1917 6447 5486 6622 3378 2326 4398 4228 3581 4500 3833 4847 3937 5055 2881 2755 3119 3425 2880 2260 2497 3095 5634 3460 3070 3397 1592 3681 3675 541 1128 1484 538 526 1358 850 1415 1254 1177 1584 1799 1676 1137 1793 586 2039 995 tagatose 966 663 457 446 501 114 164 957 561 503 552 422 330 183 173 756 376 329 297 256 213 393 391 384 406 630 550 505 304 580 227 308 327 420 95 547 803 250 443 221 345 390 271 622 1699 440 717 554 496 320 617 476 497 127 1035 249 653 325 397 277 754 261 267 865 247 871 349 529 555 413 389 555 443 475 608 466 714 325 384 163 247 442 731 866 820 183 422 126 188 736 586 657 463 615 350 211 222 596 506 271 277 252 355 380 409 412 371 503 506 473 239 484 194 531 139 398 134 422 221 424 219 536 338 377 1263 429 457 347 387 383 518 530 285 92 693 288 380 477 364 526 225 292 413 544 259 502 402 488 401 450 414 467 286 368 489 444 702 350 545 226 192 369 541 677 623 724 1419 727 686 742 681 675 557 763 589 585 635 1449 780 701 689 sucrose 39 137 63 72 113 72 72 558 404 151 174 36 111 34 86 348 119 213 434 97 61 122 194 149 66 114 33 55 176 118 393 104 61 122 162 126 84 53 76 348 272 92 325 134 8222 147 72 78 90 42 1166 122 117 110 130 150 64 94 319 92 68 41 34 207 48 325 139 305 30 104 744 438 46 164 133 327 127 96 114 78 108 108 134 385 47 55 70 86 85 339 311 192 55 74 126 50 58 188 144 153 114 95 133 63 139 39 357 190 103 45 98 1933 433 50 101 64 113 23 32 61 120 57 316 99 5260 276 60 54 471 377 1004 54 83 68 200 89 54 24 226 79 177 26 71 175 230 232 144 158 50 24 60 425 26 97 158 237 30 30 85 213 49 49 119 145 167 142 212 208 165 232 175 158 211 118 165 137 136 200 144 145 143 succinic acid 291 145 150 184 258 139 173 184 215 286 161 142 180 158 246 230 125 361 196 214 215 239 246 265 224 352 244 348 286 284 349 198 142 239 176 183 339 1017 228 301 278 246 173 337 346 167 154 243 494 216 255 221 284 208 260 233 223 286 210 312 224 407 219 165 168 220 335 315 188 245 192 179 225 242 430 330 273 327 239 278 153 199 102 171 220 243 347 328 285 105 119 297 240 281 199 224 166 269 182 260 224 211 205 270 372 247 296 258 404 229 448 312 363 277 146 490 185 303 498 316 188 325 249 311 410 382 324 248 382 202 276 338 225 70 378 359 219 333 345 315 298 492 359 150 260 201 344 325 192 408 331 260 442 315 516 184 350 324 397 506 120 285 172 336 384 309 386 409 339 421 343 232 263 375 279 263 300 408 380 241 284 stigmasterol 110 73 71 71 51 42 62 50 74 98 170 134 39 90 107 133 92 118 112 58 68 82 65 91 52 94 132 69 158 71 65 47 91 50 52 69 84 77 90 103 80 49 38 59 57 53 70 70 74 78 73 87 124 58 87 134 66 59 83 84 101 76 83 51 121 95 42 125 49 64 58 119 56 38 69 176 55 44 85 41 30 100 70 52 55 49 36 50 33 106 86 65 113 102 34 64 34 132 93 45 77 47 27 37 88 67 70 62 99 54 53 63 46 94 62 42 53 80 37 41 68 45 41 66 70 68 46 111 28 96 79 223 58 64 102 48 50 46 100 90 55 109 36 47 75 38 28 66 40 53 57 59 118 54 86 111 54 57 141 47 59 79 34 136 72 84 129 65 77 21 105 47 44 32 39 24 34 50 39 107 114 stearic acid 137599 107293 84483 101854 105010 68015 60475 103137 170987 155934 116626 99396 112996 66053 117958 117531 125061 174296 107454 107619 62143 54060 78824 94864 75249 68893 81674 72997 63331 102042 113600 80949 91284 72314 36472 65176 102102 56842 87051 109677 70124 75627 48253 104261 74103 82703 79027 101109 90210 68421 66178 54189 65518 56158 126064 110062 61751 71757 109926 89597 77343 49359 55673 42077 109960 111536 51984 109542 76073 82261 65139 72705 51928 74295 67321 86717 110666 93671 53351 35111 63707 58827 59273 73800 88900 98271 80432 45865 84785 72817 85690 114121 82854 75032 94165 172048 51550 72323 70714 115695 81718 69957 55146 50314 85444 57993 62269 58683 181455 54620 84116 65848 50579 66162 51351 77507 39022 61307 66725 85296 83020 60841 40865 69673 46507 64246 72718 61963 46351 78420 117421 69577 75561 44667 78091 56425 45127 59666 88505 133133 69229 44645 66566 52993 79429 58220 52633 78622 60406 55019 37404 57868 83239 90102 70723 109143 68840 61049 97130 46105 68847 92430 58164 99553 108156 100483 105328 101057 98877 94752 92877 111063 90513 112277 95826 80448 87599 100612 129070 111569 112948 sorbitol 1592 386 231 264 976 509 363 586 620 245 325 417 541 756 359 322 415 401 266 285 185 201 283 175 194 347 366 251 365 324 480 340 695 1594 1490 571 520 173 448 242 376 428 636 373 1630 622 561 571 390 483 1415 532 260 1093 494 253 410 453 336 334 414 279 593 740 371 432 232 563 615 556 211 445 565 517 607 749 308 143 229 386 769 425 310 65 404 454 1003 589 640 292 457 779 250 418 252 598 486 154 344 410 223 157 254 399 260 136 419 155 624 312 412 392 364 426 834 1632 1197 632 500 519 349 688 573 549 1148 245 162 316 245 318 730 279 439 1386 794 457 457 198 467 398 266 455 754 753 539 168 464 399 509 454 689 558 177 357 631 397 212 246 629 285 501 424 401 857 381 356 415 161 386 271 273 461 242 287 244 351 235 491 251 563 687 shikimic acid 118 358 147 297 5952 4832 3448 123 137 228 232 237 131 145 873 207 63 328 223 285 873 1331 191 281 3413 284 747 325 148 350 924 231 197 214 456 264 238 125 156 204 1278 4464 484 147 310 153 208 196 104 175 162 131 121 133 291 124 146 124 148 789 550 147 196 818 176 127 79 135 106 144 110 259 202 261 279 204 146 574 229 112 187 77 204 1110 1407 2712 5752 4519 4453 1058 1585 1298 654 1193 2338 1056 2338 2196 1450 3470 1452 1469 690 1702 1215 1884 1011 1502 1563 2024 662 1284 1156 814 1366 1180 1144 377 5666 1526 49 1663 370 800 477 547 1172 1402 990 488 1173 1330 1472 821 414 1418 1276 2341 1485 1769 592 918 1927 1681 3061 600 899 1376 943 1102 1218 1860 1564 1048 2344 486 187 1229 2474 1099 1206 1827 1305 266 1089 199 379 313 289 307 379 350 211 204 262 164 166 169 372 175 165 serine 19113 24110 11009 11464 20699 20302 16797 12752 12752 12211 15729 20225 10536 7647 12706 13644 13093 14890 14986 20711 25598 20451 16498 18776 15939 12654 19736 14992 15094 16807 16780 16271 15691 5043 11642 12857 14948 10853 19498 12265 23369 8657 14049 19329 44700 13841 15886 22579 15109 11913 16249 26460 22335 7270 12982 28946 19502 14266 15523 12094 13288 15246 9047 11886 19795 11575 18501 13382 23840 21693 22513 10761 16665 18739 13492 20337 14840 18342 23889 18547 23333 14402 21379 21318 28292 15614 27249 20966 30367 16722 16329 16144 15270 25638 14337 11725 19827 20518 17941 27920 30237 20663 23143 20589 31366 20578 13547 19614 24897 17212 17056 20830 16170 20241 20478 13396 10932 14711 26686 23290 18076 20084 14916 24090 13923 15715 16469 24059 22357 12903 13603 25487 19897 9302 14287 33588 23754 20730 18438 12591 26005 25807 17337 13855 24670 14645 23204 17185 23832 26736 22477 14074 15912 14667 16567 14731 23564 26701 28232 26476 20620 17457 24483 14804 15202 14273 13987 15010 13757 15842 13033 13371 11833 14902 13342 13065 13882 15359 16758 14851 12969 salicylic acid 137 95 63 505 206 9021 8297 43587 60 199 233 106 80 438 127 101 411 131 139 105 24069 107 24735 102 65 354 118 133 588 145 212 103 680 7994 75 120 110 21 1187 120 161 287 57 34 61065 4280 89 124 125 45 182 3022 16987 568 320 138 115 77 121 99 33749 178 2513 1303 76 71 617 4339 166 62 1068 111 119 477 78 238 163 309 74 15820 82 126 57 62 78 454 286 8417 9323 32743 125 189 275 109 55 635 30 121 288 120 72 19999 43 23667 80 58 344 45 120 48 565 66 87 76 519 7222 116 160 53 1298 164 382 95 42 40420 67 154 37 42 85 168 2678 12740 476 210 103 46 42 143 86 355 205 3247 1223 77 3438 443 3502 129 51 1036 76 73 315 82 284 69 84 94 13805 61 84 44 2724 2724 2376 2801 2844 2576 2789 2728 2885 2067 2518 2242 2230 2393 2770 2855 2403 2477 salicylaldehyde 261 299 106 171 239 94 104 141 74 175 75 273 151 60 82 117 100 32 88 161 108 131 155 99 184 119 164 83 146 174 427 200 180 138 34 148 152 79 34 73 77 89 68 146 126 145 125 212 80 85 70 90 112 145 394 216 91 120 133 126 88 77 81 84 154 389 83 85 380 87 280 416 163 324 279 62 245 420 258 50 58 121 240 144 191 142 111 117 73 96 65 161 42 219 67 1350 52 71 143 102 134 80 53 100 98 99 79 94 218 138 108 146 172 130 95 178 89 63 59 110 136 142 67 121 70 149 114 201 40 116 139 76 67 161 502 218 151 109 191 177 103 135 114 133 103 203 78 56 165 18 160 197 120 215 230 94 126 137 201 116 73 114 210 1134 1033 993 1131 1131 926 1194 925 1198 772 988 851 496 1101 1128 1241 925 780 saccharic acid 60 88 131 111 97 52 70 580 130 115 103 102 71 700 83 158 68 97 160 154 36 79 265 89 114 112 118 118 126 98 221 70 108 95 80 159 196 52 59 78 80 72 76 89 1057 92 102 110 128 146 88 84 38 59 136 167 94 101 241 126 122 122 164 149 114 137 101 79 70 51 137 74 84 128 131 92 119 70 140 75 40 122 94 82 74 84 96 34 35 210 59 104 59 36 35 402 57 144 108 41 90 41 23 192 86 97 104 50 81 80 74 43 168 74 63 101 122 90 48 86 124 58 62 72 618 59 111 51 46 67 117 124 61 53 104 162 70 91 262 81 49 38 259 113 62 61 46 54 71 77 67 60 72 69 94 104 69 54 159 60 49 84 90 107 138 130 157 109 153 174 171 122 106 85 125 118 122 99 107 116 113 ribitol 30 365 352 327 830 836 538 50 170 311 165 414 180 159 79 208 157 168 125 126 49 130 851 87 481 190 964 783 1131 851 1007 842 324 117 298 1429 865 204 452 93 184 438 499 273 5108 1107 531 552 590 314 696 497 344 150 563 348 302 369 506 324 397 289 80 418 204 145 44 40 232 247 354 174 142 186 206 174 187 390 343 20 75 232 335 109 263 857 809 794 666 203 126 219 151 343 120 345 151 265 281 149 138 139 86 847 118 624 890 562 728 588 165 946 1041 855 105 70 291 1502 155 490 113 171 19 281 3086 283 711 284 109 135 680 323 143 109 381 372 287 142 403 338 292 244 129 454 207 52 18 233 166 301 344 129 139 153 262 160 247 344 363 101 129 161 100 314 301 430 140 112 628 697 121 166 114 135 159 332 393 190 379 157 193 quinic acid 818 1067 659 689 827 995 392 541 288 150 309 95 123 391 85 524 221 146 1548 171 93 298 1665 575 182 222 2005 490 348 393 176 924 258 311 647 1745 586 1115 1548 647 105 251 99 882 186 324 231 636 219 194 212 586 297 913 1766 690 690 1308 862 537 175 450 257 599 157 248 428 232 456 381 558 283 1410 403 2750 2496 284 327 1022 101 608 1810 1098 810 884 920 795 964 498 441 398 107 290 69 136 377 74 418 259 139 137 400 137 1548 686 212 437 1745 1452 457 263 174 60 997 233 158 600 1302 1333 1497 154 70 147 840 81 289 135 529 104 155 210 717 224 809 1471 379 633 1078 947 302 115 688 245 477 101 350 176 227 349 517 710 180 1218 354 2664 1567 261 261 1290 102 435 1877 1173 616 533 583 748 534 556 702 739 724 452 532 542 474 567 451 634 588 570 pyruvic acid 3543 4334 2875 2658 0 0 0 4885 6615 3253 3401 3483 2721 4403 2906 2654 5584 6073 2675 3773 4340 5754 4034 5772 2637 3924 3018 5739 2513 4691 4534 3890 3617 4144 3660 3003 7643 7103 4240 5659 974 3892 4456 5588 2125 3238 3509 3062 4700 6431 4920 5008 5604 3012 4433 4599 4831 2893 2728 2573 3521 2846 657 6054 4097 6086 6287 7560 4795 4509 3862 3601 3960 3944 4630 4784 6220 4304 3407 6217 4354 1731 3835 2270 1978 0 0 0 0 1144 5026 999 602 1532 778 2033 864 527 2575 983 925 1040 1619 1595 671 1581 991 839 1657 4861 1443 1065 1476 2900 1855 1423 1046 1529 1537 1908 3526 1689 2070 1821 906 1885 831 863 1285 5571 1780 728 838 1747 767 1526 2386 1600 906 1364 1917 1131 1796 3102 2928 1006 1637 2362 1649 1049 2584 1786 2287 1675 1789 1208 315 1097 1898 1213 1707 2411 2526 2938 3509 2919 1974 3357 2866 2598 2660 3739 2299 2608 2225 2133 2516 3193 2853 2564 2647 pyrophosphate 680 411 1805 2340 5481 1673 4488 976 613 985 1279 664 1779 686 1122 761 1261 2038 2283 2370 1159 966 2269 2731 796 1150 1871 2613 1768 823 961 1677 2383 2770 503 1509 8503 5624 2410 1943 821 737 415 1826 1766 1308 1543 2300 4085 1073 3550 700 2578 685 3114 1353 6103 3716 1373 1141 587 2870 1438 619 4285 699 1164 2164 2168 1321 948 317 2358 671 1429 466 3463 601 718 1831 108 2238 2081 503 789 630 1699 1236 1452 815 766 937 1582 1008 1241 70 29 8 675 540 698 777 586 520 2552 413 604 593 394 939 1167 833 940 933 521 1186 122 390 321 352 985 104 603 507 1235 775 1153 1591 467 514 733 140 562 634 568 922 799 874 1205 1425 899 875 1123 481 251 888 237 401 316 354 761 55 275 1102 185 343 619 528 893 829 309 841 384 1570 1227 1117 1420 1253 1338 1378 819 1082 709 635 559 833 728 1054 417 745 1015 pseudo uridine 726 1121 1297 1343 1567 852 797 3339 1570 1624 1456 1125 1117 907 994 1149 1231 1167 1452 1278 1599 1255 2680 1163 1676 996 1165 1585 1661 1246 949 771 769 1158 824 1840 1764 1059 1015 993 1438 938 1554 972 9697 1464 1542 999 1656 1155 1753 789 1079 718 1544 1629 1077 1498 1499 1134 1586 804 1092 1989 1426 2095 1436 1155 931 1161 1313 1173 1114 1449 1545 1314 828 1080 1081 978 729 1155 850 458 927 1313 1003 636 938 2298 1167 1888 1226 885 1350 927 1099 1006 1297 1102 1089 1099 1086 1960 1102 1098 903 949 874 1151 1253 1190 736 882 550 1138 535 1371 979 792 1255 874 1221 597 5187 1435 1187 680 1156 938 1320 659 565 566 1079 1154 993 998 1068 567 1266 1031 857 1230 1321 1525 1085 1002 706 934 982 897 779 1086 949 837 624 654 734 682 558 894 548 1379 1303 1372 1480 1434 1276 1486 1403 1506 1203 1414 1160 1148 1245 1395 1559 1398 1342 proline 50511 23098 34046 24637 17338 36901 11879 75119 98488 48250 98636 85306 40636 48836 14751 39379 24971 6706 5230 34102 46588 32646 99524 19999 94207 69326 72127 46274 65986 37840 81063 62450 54918 68024 23320 32293 23453 17643 62747 3515 51785 3230 94794 46445 68305 76724 23959 89988 51847 64005 59081 64115 34198 19456 37091 66761 48748 49820 51680 32689 13168 28235 14967 37325 53510 27499 63434 56619 76455 56507 53487 72579 65269 44088 27716 62372 28752 30962 17922 31817 65523 40725 68220 78018 45371 47988 52090 68770 60302 68779 108539 58133 72824 110467 28973 49742 49415 76775 49065 34985 50264 80585 54791 107599 62855 91863 59056 76968 49825 57756 91871 47679 103887 99980 61811 121524 34001 50727 43434 67942 22053 90955 82526 60303 62300 72584 64509 86463 50712 66411 31585 85927 61115 40719 61647 84591 68174 63965 85098 56705 81839 96592 68327 71382 24928 69334 46209 33969 51135 73690 55861 47348 65230 50720 47975 85065 68062 59142 60525 75270 78637 77237 102159 12955 38724 50172 16941 28952 40817 44859 55289 54911 15817 40772 58751 31377 45142 54415 31505 37863 18996 pipecolic acid 103 162 171 272 178 84 126 787 307 306 867 1469 183 482 141 298 361 197 244 971 235 248 157 173 434 352 300 347 587 253 100 463 341 1151 101 111 270 58 199 194 383 57 300 170 207 423 70 793 159 269 160 387 128 182 307 336 743 279 206 245 139 1042 131 198 151 262 131 246 245 1161 346 266 227 159 126 687 130 151 232 163 151 262 117 336 686 148 1022 129 634 1429 548 569 1647 5433 293 1191 301 623 777 455 1692 417 476 488 581 1039 645 1209 675 939 1787 1008 567 1760 1003 4400 291 401 527 580 218 609 490 415 337 551 533 2126 367 864 452 1462 848 485 554 386 1868 482 811 886 643 4704 653 591 336 647 326 771 809 3528 615 484 817 525 475 2222 254 450 337 602 593 729 341 53 198 340 134 164 207 137 312 302 172 163 214 295 229 255 88 383 170 phosphoethanolamine 156 224 252 169 388 188 518 210 131 218 192 303 199 147 110 238 116 273 275 220 251 228 383 219 198 154 327 172 304 434 179 200 274 268 290 270 587 438 253 252 126 126 86 286 219 273 174 553 303 164 359 209 472 212 440 432 527 549 187 288 848 686 385 410 286 165 149 233 367 114 181 164 346 207 378 255 319 119 346 189 234 290 203 242 205 137 211 158 69 109 127 151 229 228 100 117 131 166 123 154 104 154 200 182 240 205 189 182 122 110 159 178 81 187 257 115 111 283 95 150 213 209 124 104 332 366 201 278 134 169 233 225 222 139 183 123 199 186 203 121 148 317 310 231 98 210 296 270 164 235 70 170 176 313 348 142 100 205 205 155 194 450 59 221 158 69 127 128 150 131 188 102 117 120 57 240 117 155 149 262 241 phenylethylamine 341 415 217 304 450 464 139 636 250 519 595 610 352 175 162 278 205 296 165 163 320 252 339 220 355 442 440 348 420 285 91 38 570 749 362 373 2052 166 517 282 289 56 313 201 315 587 289 339 404 161 644 610 188 245 534 327 492 366 230 542 273 185 130 732 386 551 232 139 266 345 393 210 240 296 651 442 237 107 71 112 309 237 296 438 655 776 308 551 229 508 314 285 655 702 413 133 320 203 179 585 352 335 282 343 425 810 424 754 356 626 546 404 415 186 818 775 383 458 423 731 187 182 308 269 295 677 720 565 418 290 484 759 527 230 342 311 399 509 364 667 234 391 233 739 397 432 321 75 349 319 581 233 273 334 592 600 361 85 148 103 348 467 543 206 242 243 267 151 157 182 222 170 164 403 206 216 162 156 139 240 238 phenylalanine 15299 13174 14050 10344 12952 11194 7599 9984 7197 8683 16020 11277 8575 10543 11124 12108 9361 8391 6423 10483 10185 11053 8968 10056 12401 13902 12860 13103 14015 9943 11470 10177 10451 7131 6764 10442 16749 10697 11162 7053 11756 6724 8756 8101 16445 14654 9157 9547 12023 8483 14675 11445 17633 4940 14045 9099 12811 11120 8304 10207 11760 8788 7902 8866 11651 10483 20053 12517 17035 13388 11778 15209 17900 13906 13266 9528 8649 8752 8521 12149 20330 13211 13874 14373 12946 13746 15457 13944 13688 9633 6903 9187 13956 12797 9748 9727 12729 13229 11657 12622 16399 11954 11571 11671 13444 13843 14226 11064 15230 11394 14951 11065 12245 13031 11819 12782 6339 10903 29395 14833 9062 10934 9045 9951 13843 10036 12206 9278 14235 8673 11780 10943 14420 5622 12870 10268 14196 12418 9593 9167 21327 15226 15256 9879 15883 14558 21156 14513 17275 15682 12233 16918 16492 11698 15022 7987 12837 12634 12184 15101 18028 14720 14834 10840 10353 9968 10643 11204 10103 11376 10905 11481 8433 11224 9732 8947 9845 11820 12548 9704 9658 pelargonic acid 8016 9552 6529 7730 10517 7266 7372 2009 2094 9258 1891 4371 1950 2056 1575 8109 2342 8189 2931 2666 1764 2459 2844 2684 6846 7635 9973 8096 7782 5941 9118 8332 4376 10977 4771 7909 9443 4430 7409 2335 2970 6081 5835 5098 7265 7516 5218 8892 7168 7102 7124 4371 8249 5466 8428 8349 10005 6793 7429 7147 7877 5801 4822 6649 8047 5311 3668 10911 5199 5577 5857 9398 8326 10235 11656 8891 6770 9483 7492 4881 5006 5449 6088 5754 6969 5999 10114 8175 9564 2082 6081 3411 2398 4464 2261 7307 2050 3152 2897 9617 2589 1727 1577 6289 8771 5678 5813 6426 8695 8263 8626 8348 9060 7834 3063 8133 4877 7606 7414 5705 1981 9988 3827 4407 4388 6657 10012 9088 4735 7087 8325 9011 5989 4705 6144 5802 4458 5839 8723 10381 10199 8828 8858 5722 10963 6089 6430 8624 7676 4534 4672 6010 8791 7403 7328 7889 6486 6412 11900 9683 5377 10774 5197 6047 5654 5306 6343 6423 6063 5602 5300 5800 6011 6721 6056 4540 5006 5181 7650 6079 6416 paracetamol 825 61 140 823 178 65 12354 9283 31 151 69 81 83 30 53 126 5731 146 324 86 46 98 1814 48 102 387 101 142 76 67 493 667 7056 2604 24 36 618 46 71 56 80 62 56 143 100 60 54 122 114 78 4318 86 68 57 112 51 2229 161 704 56 76 41 82 68 1465 104 76 113 41 79 48 104 49 48 141 79 68 60 143 31 79 41 52 1223 65 885 148 66 16716 6930 79 96 48 83 62 36 56 97 8644 219 60 53 51 1794 85 88 388 26 134 213 86 53 749 660 8455 3596 38 120 85 66 70 45 74 30 68 95 99 75 58 43 3524 68 115 65 66 64 2786 195 1109 113 371 63 65 41 1751 97 90 113 47 75 71 51 59 60 45 125 19 79 60 50 55 67 48 381 461 517 396 424 507 489 631 539 323 437 532 649 510 580 406 581 488 parabanic acid NIST 504 923 1211 980 352 1460 1209 260 158 325 222 403 223 225 587 557 540 955 1336 884 928 988 373 813 228 308 316 398 536 449 740 589 339 740 331 582 835 861 849 1353 298 1731 37 416 386 183 741 252 410 317 341 426 1272 351 954 807 468 520 590 800 1409 1385 1887 1028 278 1157 426 444 189 552 555 382 559 889 1310 694 967 1055 882 891 599 940 1073 266 292 317 730 408 575 299 233 378 330 183 222 381 124 360 385 282 226 307 151 201 310 190 167 202 249 397 124 193 266 230 216 286 145 266 133 215 782 300 151 112 341 191 394 343 196 272 249 194 117 175 56 240 244 328 109 138 191 218 311 287 227 283 115 128 112 130 136 165 219 228 421 183 94 262 378 297 216 285 71 833 539 300 926 569 428 465 186 146 603 208 140 508 391 185 349 640 777 palmitoleic acid 556 1972 877 1229 3986 982 1366 1051 1154 1254 2554 1361 3361 1735 2896 906 4827 4870 2657 900 1749 1351 1856 5880 639 2119 1642 16611 2037 4855 641 1209 472 15502 401 5766 937 2946 2491 1671 2131 1327 398 2618 1123 1843 1399 5097 4981 5787 1511 274 348 493 877 8114 2328 1906 4453 1734 2278 1662 2816 1131 4073 5413 1560 3932 2169 2104 608 1081 704 4015 271 3135 1734 9974 1740 2484 1105 802 275 255 1511 1196 3720 673 1041 611 1048 1110 2141 1425 3314 1533 2483 751 4739 4171 737 1508 954 1765 3813 574 1938 1233 2801 13469 2616 4568 529 1326 418 15627 221 5210 4436 2423 1924 1220 254 2412 835 4984 1237 3171 3576 3366 1062 138 425 467 869 5010 1639 1106 3961 1854 1920 1121 2821 1288 3400 1263 1112 1666 1339 1599 516 804 416 3507 352 3011 1326 10873 2606 1977 1168 793 213 2743 2499 2481 2915 2648 2691 2532 2604 3473 2303 2805 2492 2196 2406 2718 3170 2623 2544 palmitic acid 16277 17986 11356 13535 19462 9012 8635 16490 23806 22133 22559 13248 20309 13445 20148 18046 23754 31909 18251 16976 15372 11261 12005 21792 9088 10778 11335 18736 9313 17198 15789 11989 11308 15699 5365 12951 12396 13634 15369 18128 13016 12695 6056 16696 12076 15987 19621 20804 23122 21307 13311 8499 11345 9837 18683 24574 12055 16041 25965 16019 18265 10702 12606 9772 23813 23138 11797 29791 17733 15397 11572 15104 10134 17763 12915 18816 20029 23599 14747 11372 11829 11303 7198 7903 14279 13307 15567 5663 9604 12612 13714 16798 17362 9449 19291 27855 10400 12812 16002 24331 13785 15526 10097 8002 17515 7656 9639 8476 23080 15425 11852 13126 7156 9615 7145 16243 5112 11107 18263 13706 14765 9977 4804 12316 5258 15265 12579 9226 11106 12318 12850 7648 7942 6210 11254 9662 6051 7983 13655 16137 9125 5696 9083 7797 13507 7971 7358 14239 8800 7161 4760 7776 9909 14393 8918 17952 11624 18784 18585 9694 9031 11248 6062 18791 19278 18736 20253 20002 18862 19407 17965 20767 17181 20852 18478 16160 17505 19919 23085 19668 20086 p-cresol 563 416 978 680 188 1620 210 3276 668 846 477 375 206 282 1004 921 915 482 783 744 359 675 2540 1486 887 937 999 810 740 462 1682 1333 815 1088 153 732 606 662 945 797 1961 1367 719 383 3483 925 735 851 887 1110 2077 1026 649 913 1424 830 547 1695 1496 379 67 397 903 62 515 912 1041 497 402 336 414 944 389 833 1274 3803 686 1501 996 1196 332 740 306 690 641 163 216 4332 173 6780 442 1100 657 594 536 767 1176 1852 1042 628 967 467 1014 6791 2069 1327 1008 1328 681 1762 1314 339 5124 1981 793 1329 179 1993 1694 3528 1033 3150 919 87 5613 857 1308 600 1336 2340 6721 2592 685 2016 79 969 880 5512 3923 2864 201 714 3091 462 816 1619 2508 637 551 370 159 1419 681 840 1777 9551 668 1602 848 1947 500 2090 68 776 976 574 641 934 341 644 576 653 619 608 311 452 572 644 49 440 528 oxoproline 40661 46237 46470 35725 61125 50704 59010 74188 49431 48146 58367 37005 47669 44174 40267 46315 44091 54123 42418 40999 37516 43642 61394 51581 39337 22235 39509 37691 42341 32513 42885 32379 38584 39679 20838 36631 46213 53193 51264 41413 46671 22968 33829 43971 59500 35810 37416 44278 62964 38603 51764 42822 46040 15833 60787 40692 50143 46539 41197 35843 43015 50667 48862 38414 57383 42924 59533 52854 50930 47414 42805 36486 47549 52276 48506 51894 51218 51106 47244 58646 46145 51070 53305 51470 56921 48354 84186 64722 91299 69967 48042 61253 53309 53939 52825 44170 46581 57540 51363 56071 49482 47234 49769 62991 62251 48876 36145 43311 53952 35904 53969 46427 53727 44406 41813 47597 24811 48501 40812 61575 33909 55363 37851 50856 45613 42459 52389 60903 53353 42782 37436 53143 41339 22206 58251 51522 52565 52346 51745 38810 44966 70543 71727 45645 56300 58870 52527 50827 46810 59040 49990 48548 48875 48871 60948 38774 60627 58392 65461 67855 45064 59316 64802 53631 56491 56657 58516 58135 52124 58320 49652 61420 51560 59918 56551 50767 55980 62111 59827 49646 52316 oxalic acid 116819 219241 379788 258203 320179 363969 445315 70707 27432 83651 52852 88697 70605 62312 277279 196770 129918 356399 427312 211268 253323 250992 93455 215418 42747 69906 106888 61783 86294 140751 182536 125915 135294 250220 106347 143783 203553 306446 268222 512648 7927 697583 29150 118496 65966 32971 258718 86976 150026 85027 106099 172149 326519 136397 247816 206822 165744 154323 178326 232494 457904 420901 548333 257336 76397 421205 190941 186370 111449 127633 145199 157841 143433 308697 415713 206969 280172 329678 234907 277843 220975 302194 302361 5303 10970 6489 3643 9775 8056 2918 5478 3514 9946 13415 3886 13330 11950 7761 882 9746 5492 9221 1798 4114 3404 11745 15675 9152 5133 10500 13307 8578 19491 8539 9566 3829 10500 13091 7354 6128 237492 7228 8026 11503 12367 13586 11261 8438 8395 3300 22974 14316 8257 17165 15079 9796 11170 11779 15629 13154 13598 15940 11678 9987 4354 11685 3340 13163 6449 12678 13494 3901 8978 7239 15462 11600 10205 8233 19282 10319 9753 18730 4122 284988 208137 117358 298786 237204 152207 146801 82441 53636 264423 105353 28868 196004 124037 76466 169821 206229 314128 ornithine 18706 22306 23778 11905 23929 21242 14039 12400 9322 13115 26688 44524 21746 13847 19595 11140 10419 15233 12116 16366 16886 29031 39879 19044 24781 34400 22528 15662 38788 21818 18596 11403 26956 17211 10586 17030 22848 17495 19823 13466 32813 13464 10971 20389 17514 18559 13338 18198 30635 11490 17964 42037 28866 9043 15557 33867 22548 15776 21455 14599 10769 26043 13966 12304 17085 13999 41474 18500 24586 19943 25146 32026 20959 30026 24068 17467 17448 19563 21800 26459 30396 15321 19512 24426 28533 18601 27163 26170 27135 13569 13338 15738 27193 46394 25715 15313 22522 22520 16425 26022 26925 23769 30676 32463 38583 31722 32529 23973 33042 17287 41727 19822 22168 18240 30528 21266 10971 25439 16218 27544 19475 31954 18154 22211 20109 21681 22147 22336 39446 17215 17186 40223 32916 12361 16634 36435 30168 24291 32977 16406 27562 37271 29686 23545 21029 22873 43622 23999 23202 28315 29707 42203 28591 28105 31373 14350 27061 32833 29977 37521 29438 28178 29651 12788 13675 15464 13775 13692 15783 15673 18997 16579 10792 15796 12893 14668 15816 19146 16164 17040 12674 oleic acid 1386 5580 1639 2069 6525 1422 1962 1344 1506 1586 4156 2651 7601 2316 3584 1576 3436 7981 3754 1875 4327 2580 2528 7384 1946 2753 2002 11706 2241 4572 1135 1305 1389 5419 806 4154 2238 5551 6714 4378 3692 2566 673 4785 522 3243 6314 5676 7706 6413 3294 500 53 1191 2288 9117 2128 4630 7959 2301 4743 1712 1838 2601 7444 10222 2602 7901 3910 2426 756 1628 758 4224 865 5176 5696 6718 2812 2746 3033 876 516 611 5020 2392 5576 941 979 1150 1324 1531 3304 2425 7500 1874 2970 1227 2862 6686 1768 4369 1778 2340 4574 2013 2520 1942 3595 9459 2788 4732 671 1583 1500 5810 451 3326 7634 5176 4136 1903 586 5264 225 7438 3734 2808 5021 2596 1512 369 532 1127 1873 4575 1340 1949 3853 1882 2136 792 1620 2186 4340 1603 1516 3368 2107 1333 445 1203 688 3843 531 6420 4422 7736 5609 2523 3581 979 390 4655 4348 4416 5375 4411 4820 5144 5219 5695 4041 5121 4400 4162 4356 5475 5454 4559 4560 octadecanol 275 240 151 196 160 139 60 156 105 111 123 207 105 83 101 148 124 166 121 105 54 80 131 99 117 196 283 156 149 225 179 250 133 83 90 90 167 123 141 201 74 151 73 191 124 151 75 73 72 133 71 79 216 185 513 266 363 147 204 57 96 93 163 49 161 353 83 116 182 166 195 149 236 281 251 184 280 257 162 110 126 223 195 173 206 152 73 59 60 269 93 191 80 208 93 204 101 117 176 85 117 93 80 141 102 162 129 155 207 84 101 129 108 137 139 111 141 157 81 174 106 131 94 117 154 116 84 124 91 158 318 118 146 129 277 179 170 165 220 363 139 167 115 119 164 187 170 88 98 95 138 162 207 180 213 265 123 106 277 99 125 193 231 148 163 280 98 127 97 109 120 170 83 134 181 85 205 153 100 104 55 nicotinic acid 403 653 1293 631 791 1147 1206 217 246 372 207 320 268 232 667 466 429 898 1123 553 749 758 449 832 151 234 467 236 466 470 735 456 627 887 298 458 705 1015 929 1383 98 1729 51 333 136 187 722 257 528 316 388 375 1164 451 660 500 597 589 590 245 1341 984 1464 718 162 1180 523 435 403 560 578 777 528 1268 1668 768 798 1429 860 1175 828 1218 791 54 64 152 162 286 162 85 167 91 144 189 117 114 45 82 69 99 109 43 54 39 131 125 84 106 37 105 66 83 81 114 87 108 45 70 79 73 710 59 42 32 155 86 213 144 72 59 80 95 60 82 69 162 151 112 113 169 72 162 235 77 62 87 20 95 54 55 46 36 92 79 111 80 59 91 107 74 48 104 78 862 613 293 782 550 343 429 258 123 444 294 154 484 293 251 466 654 922 naproxen 739 179 69 45370 20034 79 48 73 123 113 156 153 102 80 66 64 87 73 40 102 39 123 59 57 77 187 88608 75 128 102 213 50 119 92 49 87122 117 63 151 64 108 101 47 111 99 136 37316 78 99 49751 53011 122 173 112 110 173 78 115 134 2836 2964 77 3913 1683 40 94 2441 27782 369 86 193 56186 98 120 99 108 91 497 130 50 80 69 61 534 132 52884 19588 64 87 39 112 174 88 184 103 194 64 79 114 164 76 31 64 125 146 155 84 68970 106 84 137 104 65 46 118 57 39 81240 59 106 100 68 47 1955 141 95 35075 104 77 44060 41175 53 121 53 1876 160 108 120 149 2924 126 117 5337 114 130 189 1836 21475 232 60 138 47177 125 100 216 129 1952 107 161 52 53 74 1026 4699 4309 4289 4960 4779 4545 5005 4924 5321 3529 4486 3958 3780 4086 4610 5248 4449 4200 N-methylalanine 7170 8073 7008 8394 8989 9161 7296 5223 3262 2787 14460 7023 14856 8476 3703 3329 3615 4349 6558 8311 8104 15771 4023 7536 14034 8448 10419 11362 8184 6622 7525 8909 9276 6902 3662 9327 8003 7290 9355 5009 8096 3911 8878 6328 2396 9816 7104 25096 9197 4599 8229 5751 12499 7160 7464 8874 10936 10769 9605 24206 6827 3980 5428 5411 15838 7899 11218 4779 14443 9600 4169 11437 5980 14529 3683 3987 5913 11416 13107 5728 9740 8234 6895 7497 7178 4975 9652 7095 11682 4036 3277 2582 10497 7224 11736 7428 4926 3423 4010 4879 4509 7573 12709 3526 8452 14497 6826 9450 8235 10358 8621 6579 7874 9714 8896 6760 3349 9034 9016 7113 7416 6313 7768 6130 3300 8499 8553 21010 7868 4067 6824 5401 11106 7132 5775 9634 10624 9901 10668 7401 6631 4085 6430 5425 10025 8638 6953 2773 10030 9622 3615 8070 5141 10885 3467 2854 5969 12144 16237 5568 7475 8186 6596 5916 7705 7631 6627 7007 6936 7476 7398 6732 5262 6473 6562 6363 6698 6774 5714 7580 6694 N-acetylmannosamine 129 184 151 148 174 101 69 113 120 178 143 188 62 181 138 63 173 123 113 102 130 195 119 65 188 180 121 187 144 90 125 54 178 116 282 183 334 36 36 108 156 48 169 153 200 210 141 54 133 176 163 107 152 272 250 107 150 122 152 143 141 138 180 175 171 156 115 187 167 170 240 162 175 536 165 226 97 125 148 106 165 180 122 104 141 162 209 131 84 152 202 165 81 182 138 133 154 117 111 148 122 64 10 41 99 249 154 169 126 145 197 136 55 130 56 95 275 186 58 90 102 116 196 146 292 182 207 35 98 135 153 81 103 249 176 107 152 95 120 159 106 116 274 170 151 131 88 181 149 143 170 108 162 359 180 204 25 80 80 99 56 152 150 119 124 98 91 125 125 187 156 167 97 179 128 71 95 192 52 131 65 N-acetylglycine NIST 165 206 277 268 699 664 632 230 232 261 184 206 253 83 100 55 125 47 297 168 78 93 247 125 97 140 112 445 336 177 97 127 364 299 128 296 126 56 123 80 107 85 106 265 171 257 136 238 205 79 243 112 166 96 398 548 154 161 100 269 111 98 284 186 372 222 60 123 102 81 250 111 103 361 264 197 116 123 268 117 90 102 111 162 73 538 811 492 869 128 117 222 166 203 228 101 121 98 156 135 104 45 77 107 191 82 49 118 118 187 178 313 93 162 224 158 112 105 69 117 296 88 72 87 193 278 304 166 132 92 54 159 61 38 157 209 226 163 158 238 142 166 334 96 305 117 42 98 36 91 183 65 129 134 167 66 52 383 203 97 76 196 130 152 142 142 175 165 104 130 142 78 148 93 86 175 246 177 127 208 159 N-acetylglutamate 352 241 372 180 503 302 252 666 294 315 494 195 397 418 483 569 464 679 306 253 283 280 482 463 370 133 294 387 316 154 208 180 304 175 105 441 403 206 433 344 363 227 305 330 502 257 317 191 480 256 427 258 354 104 455 313 354 502 368 153 62 384 476 58 580 494 551 418 380 432 273 251 433 451 566 365 600 304 213 392 260 512 578 455 347 343 280 278 461 439 394 504 363 291 533 309 602 602 395 540 331 245 327 554 377 523 357 323 487 336 393 313 389 265 304 254 113 348 253 439 233 168 279 20 318 138 385 317 335 271 289 294 203 84 30 310 299 424 325 121 219 511 576 292 473 375 396 351 366 333 329 430 268 323 567 247 28 277 249 227 209 333 76 396 357 402 80 513 314 489 225 442 336 516 309 194 385 342 27 229 299 myristic acid 1460 1798 1214 1032 1696 25 832 737 947 1099 1444 889 1128 796 900 1404 1127 1630 1122 704 1426 632 1235 2211 792 892 887 2978 1200 1660 1607 1197 841 1587 465 1261 1109 1042 1236 1092 855 1458 683 1453 592 1206 1384 1308 1559 1463 525 498 554 678 1518 1650 975 1416 1745 668 1095 730 781 681 1126 2495 762 1897 914 909 583 359 665 1434 926 1649 1693 2671 1433 850 580 611 658 661 1255 965 1380 661 888 652 1317 791 1277 912 1062 1929 486 1068 821 1424 587 1402 708 1003 2220 660 931 745 1876 2513 1221 1900 917 775 581 1980 422 1474 1196 956 1273 992 471 1062 460 1592 1067 901 1032 1050 928 817 506 510 1162 961 898 675 624 1227 788 715 952 898 1168 1248 959 1426 820 657 467 725 1043 1189 411 1701 1231 1747 1809 975 629 1019 552 727 1077 1060 1156 1193 1045 1068 1281 1541 984 1182 1073 1084 1014 1069 39 1118 1117 methylhexadecanoic acid 2113 2127 1356 1580 2088 1216 1091 1556 2095 1934 1939 1774 1801 1117 1438 1506 1612 2527 1685 1437 1346 956 1405 1515 1381 1255 1499 1475 1213 1815 2363 1393 1556 1345 947 1252 1747 1296 1775 2107 1525 1553 1037 1741 1058 1433 1643 1866 1764 1409 1516 756 968 998 2563 1955 1166 1569 1872 1391 1583 964 828 796 1804 2339 1017 2070 1333 1173 1226 994 842 1206 828 1544 2316 1890 1051 809 984 828 1159 1361 1998 1819 1765 986 1469 1213 1411 1549 1555 1503 1585 4540 903 1259 1124 2096 1270 1500 949 1228 1436 1801 1246 1235 2990 1487 1734 1579 1215 1610 1210 1543 1253 1354 1924 1712 1468 1243 1503 1463 849 1482 1525 1375 1827 1757 2098 1449 1238 1195 1766 1345 1078 1434 1756 2303 1281 1448 1248 1029 1657 1463 1073 1668 1269 1194 1003 1193 1499 1756 1362 2416 1564 1723 2148 1041 1304 1712 1270 1911 2021 1995 1965 1842 1725 1859 1912 2093 1702 2044 1805 1516 1704 1878 2328 2080 1998 methionine sulfoxide 1502 883 735 412 347 440 147 615 543 432 434 619 343 1018 1539 1226 683 1017 742 923 556 591 690 651 634 770 818 457 529 480 580 359 829 475 228 669 1173 607 1138 899 661 490 407 275 607 391 641 348 1198 541 697 546 2129 211 1674 579 1111 408 798 1002 606 718 560 798 1352 808 1200 1237 661 804 882 830 1155 1056 1387 742 1265 847 428 517 837 652 1777 1438 1834 231 300 662 314 813 659 902 535 969 476 949 1123 1710 464 1056 1386 573 514 765 488 586 1167 568 1545 404 724 494 715 570 430 376 313 428 442 1300 608 277 492 1547 386 339 999 484 854 534 461 801 764 151 982 833 263 631 753 1126 653 521 495 591 985 267 2012 1243 1361 1167 977 857 1303 483 1170 424 1786 252 496 517 556 860 437 1020 892 902 866 1152 803 964 886 1237 837 1044 717 533 326 1047 1076 993 987 methionine 2853 2839 3338 2339 2626 3279 1782 3613 1509 2945 2921 2861 1565 1413 1510 2404 1908 1160 1400 2211 2061 3102 1911 1932 3507 3486 2752 2331 2070 1882 2702 2961 2020 1404 973 1381 1178 1048 2674 1169 2098 1119 2262 1613 1864 2375 1607 2797 1528 2514 2100 2600 4600 787 2024 1886 3111 2432 2016 2135 1796 1772 1707 1777 2552 1965 2963 1488 3738 3529 2108 2780 3016 2541 1782 2312 1509 1807 2108 2227 4429 2227 3528 3302 2592 1687 3363 2376 2620 2441 1501 2538 2075 3350 1133 1403 2246 2764 2205 1689 1945 2233 2792 1622 2292 3494 2558 2588 2117 2202 2215 1731 2414 3137 2218 1599 847 1336 1868 2872 1932 1867 2031 1750 1374 2048 1969 2505 1886 2134 1476 2422 4616 792 1779 1906 3277 2555 2102 1740 2621 1724 2209 1653 1603 1967 2639 1002 2960 3898 1845 2659 2700 1766 1659 1709 2038 2182 2162 2196 3904 2573 3554 1738 2514 2122 1835 1813 2023 1901 2387 1927 1609 1884 2076 2407 2266 2175 1631 2325 1891 methanolphosphate 127 203 144 120 476 201 360 534 322 590 340 228 307 505 253 462 625 581 440 641 280 308 117 388 253 112 127 279 421 151 69 427 195 233 242 201 200 122 260 355 471 591 151 75 290 349 331 253 583 304 298 212 313 249 312 327 198 271 413 549 339 470 345 142 435 182 128 383 247 287 333 217 120 176 267 313 94 226 1281 501 214 274 97 153 197 156 100 164 151 452 315 434 408 107 401 391 303 401 498 509 449 352 167 70 479 226 104 57 238 160 288 139 331 252 84 294 247 236 127 172 334 327 102 107 227 224 193 165 247 186 200 138 98 223 184 316 176 177 223 705 471 291 214 112 428 141 169 293 120 159 195 157 103 221 263 531 124 444 873 392 321 427 189 306 729 564 523 587 303 421 425 662 458 678 770 295 400 389 356 582 489 mannitol 26774 2648 2977 3791 8551 3262 2266 2935 4963 1374 4498 4555 2673 3577 3661 3251 4271 2603 2801 5691 9822 2355 19819 1689 3520 34206 2808 3305 20658 3768 10258 6765 15574 6797 11148 21321 5970 5676 1328 1830 3086 31129 5049 7339 68814 22886 5131 4226 5532 16712 62262 22125 4158 9118 3527 2714 1617 3991 5642 2968 11689 14443 7878 18238 11719 2008 3084 2326 4738 3300 5886 8659 7021 3425 4698 4873 18164 6069 2494 994 4663 11529 4059 25348 1984 3555 9661 2665 2929 2324 3519 3549 1758 4003 2133 2703 4788 3197 5450 2302 7472 10118 1772 18381 1555 3520 31060 2433 3344 2622 19241 3513 11434 4747 21053 7124 8435 19155 10556 3608 2822 45562 4616 6967 44511 2359 4601 3127 7082 14491 48619 18855 3603 8714 3628 2463 4103 4394 5002 4197 3399 13457 10571 16594 10766 20609 1785 1817 3646 3200 6343 12355 5717 2744 3978 3107 21665 4156 3324 2290 3092 10925 3818 10941 9899 9944 11262 7595 6552 12254 7233 8712 5710 7131 6078 8875 9642 11141 11568 9114 9694 maltotriose 99 45 294 246 688 68 703 93 50 177 221 65 236 232 133 93 168 457 707 841 174 135 314 271 85 79 508 433 378 71 53 58 244 301 65 358 1595 267 343 225 80 69 96 337 157 131 125 147 740 390 967 85 487 54 708 157 1383 877 124 270 194 182 228 254 491 135 183 391 487 358 229 63 295 63 106 240 349 58 85 49 56 861 209 86 86 38 227 67 49 73 57 105 78 90 69 69 109 142 63 154 129 169 103 58 126 59 108 180 101 67 112 58 92 78 105 102 126 52 44 178 150 87 63 35 189 77 95 99 77 127 50 56 116 73 96 89 170 159 75 119 90 130 88 82 117 132 109 771 36 46 71 147 65 80 136 108 49 54 61 69 86 131 97 262 199 219 44 326 185 210 172 153 264 194 124 226 203 229 202 248 262 maltose 150 173 599 388 699 128 36 447 159 309 888 93 682 397 325 204 376 682 828 1055 639 86 693 576 270 166 873 723 621 147 226 177 542 654 201 372 1573 3545 426 261 228 135 578 604 4237 238 287 270 1400 548 1697 98 570 229 1408 126 1603 1924 167 411 487 491 393 722 1431 565 469 614 898 435 563 386 526 171 213 328 681 116 64 84 99 801 326 130 141 74 56 42 166 256 384 212 107 120 187 127 276 156 138 346 256 745 194 172 264 157 151 480 205 141 284 127 232 107 238 182 177 176 281 286 290 250 260 200 2559 463 102 151 245 120 278 236 272 206 254 176 468 357 161 206 503 455 122 291 284 133 341 2070 154 109 152 541 138 159 171 150 176 237 75 122 71 161 129 578 477 535 579 566 386 524 546 713 496 525 445 336 448 488 611 508 427 malonic acid 561 1229 3199 4954 25820 18019 53758 858 1188 1163 1617 818 537 930 535 1941 634 1803 1875 2845 2486 2588 495 1934 1080 1119 2261 1664 1169 1545 1500 5123 1025 2775 471 2242 897 1007 1579 1672 3534 2900 2264 720 1356 656 1686 1105 1045 1511 1217 533 1235 1510 2002 826 1271 1760 1945 2301 1212 1006 780 2041 672 1419 678 933 649 693 906 2064 867 450 1008 2749 1499 14232 7365 4731 1437 1759 1289 1432 1736 17198 23759 15776 53073 1623 863 1058 1154 785 1114 13846 1038 2288 2863 2815 2748 2955 2161 523 3141 1061 1236 781 736 857 1795 1506 4759 2433 471 2410 968 1467 1281 941 2772 3940 702 965 408 827 1065 940 823 883 1628 1585 1198 762 1227 1325 785 798 1174 1304 1415 1594 1025 922 522 1065 2180 821 650 1336 1279 1931 477 711 938 5029 1481 7032 13839 4469 1682 2430 1242 1100 3819 1734 1633 3187 2602 1517 1146 1444 1148 1119 686 1501 1296 1211 522 1133 1551 malic acid 105 236 141 146 192 124 316 292 181 254 206 110 180 65 284 93 267 334 182 178 376 237 389 194 307 94 214 348 333 285 183 380 188 480 205 229 246 692 318 257 177 255 365 336 637 173 226 503 501 214 184 159 125 114 250 266 215 334 152 217 215 255 199 220 253 193 430 256 222 228 370 229 235 238 172 272 324 363 39 278 194 226 144 144 209 118 294 119 297 198 52 222 109 78 37 58 162 51 263 241 172 380 163 287 211 217 44 107 163 235 231 268 187 349 98 471 157 96 167 258 141 83 305 260 470 210 131 412 372 106 96 75 114 53 151 208 114 210 129 232 259 346 237 173 158 159 305 300 143 211 304 141 140 180 76 143 342 386 175 226 57 163 50 266 231 221 232 245 198 228 246 263 111 263 191 221 221 234 246 237 221 maleimide 464 350 247 234 281 306 320 284 485 338 499 313 434 407 357 385 763 718 555 543 433 523 426 780 264 569 557 571 605 831 511 696 316 758 293 394 627 263 195 365 1305 295 162 534 338 388 326 533 685 582 410 498 199 276 425 486 289 223 466 292 143 390 663 231 159 457 329 641 368 446 269 159 383 438 522 533 491 517 449 323 182 305 341 953 675 1221 597 479 942 1759 1276 1642 1164 509 2353 2227 955 1332 1444 1822 1028 1123 524 676 1605 1430 1472 1131 1717 2146 1220 1222 730 720 929 1313 734 1183 792 953 479 757 477 723 970 1027 1250 1267 1442 723 876 629 1189 664 108 799 779 1603 1218 246 631 1272 1439 554 1094 827 998 1680 844 936 840 1190 660 1016 1815 515 649 600 888 612 1145 1084 47 367 425 374 318 387 346 371 352 403 324 312 278 172 339 477 184 168 381 lyxose 46 88 129 210 174 114 87 180 102 91 101 96 127 94 183 148 199 182 92 156 117 98 109 403 69 42 79 62 102 106 178 148 111 145 51 130 110 60 95 82 99 158 36 63 164 105 112 192 57 76 63 109 128 98 143 72 88 102 119 43 65 77 98 109 104 95 44 75 243 560 282 71 114 380 243 156 45 765 388 209 90 99 82 76 75 135 123 107 82 158 241 78 97 144 68 1172 274 227 186 203 141 158 124 49 389 33 82 128 58 88 77 100 248 257 108 96 94 71 111 56 120 310 76 59 209 58 39 89 35 73 64 75 65 25 122 81 62 93 145 152 144 102 112 114 138 91 80 88 200 443 247 88 116 255 244 157 62 646 932 403 91 118 66 94 123 107 98 67 98 94 73 93 138 174 147 78 51 132 47 107 159 lysine 20306 37591 26380 26999 29637 32396 18444 19934 23887 20808 31017 45266 22998 23514 5299 19826 20574 9557 15071 20102 22460 29949 18051 20572 37569 38290 34178 24753 33182 32200 27085 36824 26154 11026 16214 33471 18263 10831 13770 11738 30883 9609 13628 26726 12414 22337 18664 24975 18600 34395 27663 41209 44504 17955 19268 23886 22775 16653 28472 29187 22459 17292 19367 27039 11896 13948 39157 21646 38926 33386 27999 43247 43205 35613 32939 28449 7284 14149 24592 28302 46915 24690 17272 23412 23275 29190 30593 36621 35886 14696 21276 16834 32160 35271 26270 19122 19627 18133 25462 25923 24296 26413 32864 16493 33466 35000 33455 32628 26195 23209 32414 27465 26944 35821 25683 12748 14668 32443 25207 19900 23107 24953 18364 23288 19524 27242 22763 27185 29993 33306 21565 35499 54228 16958 16369 20735 39096 24221 32714 23195 12071 25758 40752 27881 19090 23639 27922 19968 25091 31374 23700 42443 35826 29388 35255 16502 8438 24742 30720 32824 38492 34857 25728 13808 19297 21729 13352 14486 24617 22542 24244 19502 16444 22160 14512 21499 15599 24385 15987 24461 14647 linolenic acid 701 1419 1027 912 308 29 773 503 457 164 1231 1165 2227 677 1242 540 1012 2346 1102 607 1113 744 1216 2207 1350 1995 1852 1678 1223 3087 526 758 973 1961 405 1509 1009 2273 1931 1408 986 1314 349 2737 229 1468 2950 1605 3483 2053 1167 381 368 961 1191 3633 1159 1381 2315 90 60 788 491 69 2199 767 917 2563 1282 725 263 597 249 1278 285 1514 2132 2015 1009 833 928 321 334 351 3524 104 102 83 52 309 423 519 956 1408 2228 560 922 410 846 1727 592 937 553 1166 1661 1380 1615 1577 2205 4460 1693 2929 221 926 1001 1701 339 1354 3581 1798 1235 1176 300 448 245 952 2363 773 707 1126 733 203 219 883 106 1958 730 1258 1463 309 864 375 471 1012 1290 1035 530 1289 790 527 126 424 204 1209 195 1761 49 2150 1668 849 1041 333 91 1765 2034 2327 35 2875 2992 3156 3259 3563 1248 1475 1271 2273 2645 1632 47 1447 1356 linoleic acid 975 2583 802 701 1519 463 1117 545 440 530 1010 781 2257 568 998 408 603 2091 1096 529 2066 761 782 2424 855 1238 1127 3267 815 1863 372 362 662 1040 259 947 773 1616 1264 1002 892 1005 250 1772 299 1058 2256 1054 2462 1616 877 189 337 696 885 2434 947 1919 1735 461 1342 785 362 1140 1549 4096 913 2634 1280 681 290 695 245 1232 318 1205 2629 1691 1330 968 768 303 217 520 2487 699 1410 369 828 355 382 412 909 856 2373 626 811 62 585 2021 424 1894 541 761 1754 841 1122 961 1234 2717 1002 1856 157 546 626 1125 173 872 2361 1202 1026 846 188 1914 192 3370 1711 622 1766 967 457 186 241 630 667 1476 615 1052 1167 509 796 537 277 961 1261 677 559 1478 911 430 155 552 200 1149 198 1236 1865 1630 2425 823 858 368 186 1801 1663 1594 1933 1900 1828 1960 2020 2203 1568 1940 1653 1577 1700 2013 2069 1786 1701 lignoceric acid 204 237 171 270 330 270 290 309 409 417 248 99 411 159 320 294 240 465 342 286 229 373 178 183 122 155 687 121 184 417 323 281 279 238 90 264 363 116 221 649 144 97 193 225 427 258 245 291 208 209 333 511 340 150 260 290 390 348 209 536 363 296 134 117 703 142 189 165 328 407 373 271 234 248 189 733 158 337 188 192 180 153 103 129 170 392 197 200 198 1579 336 822 191 165 247 571 471 265 620 762 377 124 722 108 678 117 181 142 473 132 242 162 167 193 210 298 139 135 225 139 307 145 101 129 329 165 160 186 76 262 324 268 169 91 144 230 103 62 115 444 126 185 197 83 256 175 453 166 204 101 170 171 411 448 140 296 157 145 243 155 315 272 227 229 139 214 214 246 203 168 126 179 141 252 203 160 148 186 265 246 219 levoglucosan 132 180 836 316 192 65 46 800 1651 275 108 362 79 219 93 274 387 79 542 128 606 305 1211 823 91 330 335 398 51 351 454 1348 1191 486 1070 294 262 137 446 115 168 300 154 363 5220 373 452 139 237 64 1819 631 607 257 1063 1203 586 238 214 143 790 123 117 389 79 1199 785 533 1308 318 282 292 468 276 144 253 760 183 466 421 213 2182 112 84 209 92 64 51 80 552 1387 331 103 370 72 401 59 259 291 73 114 484 263 1124 810 53 306 310 550 298 145 335 444 1326 1055 416 940 242 103 384 215 438 129 304 3460 1114 415 108 141 124 1482 579 243 213 553 909 368 204 227 340 845 89 151 349 62 254 628 407 1223 290 180 164 361 196 216 211 587 230 609 77 180 2237 89 258 417 430 430 437 401 482 472 523 324 425 396 343 412 416 468 414 406 levanbiose 83 55 80 90 95 74 203 90 98 88 150 95 118 116 47 128 109 87 71 71 86 81 90 75 114 75 71 87 95 72 80 63 138 33 30 94 227 159 62 41 291 40 90 73 1827 82 62 134 154 77 90 46 139 59 85 95 160 59 87 84 95 71 52 94 72 119 91 70 77 35 109 153 79 136 107 69 49 86 64 75 83 106 76 201 293 177 41 74 224 164 140 141 26 358 142 137 198 157 69 125 141 126 95 41 179 207 193 113 204 72 295 99 130 114 293 48 123 172 80 105 46 65 133 97 539 112 116 113 188 193 249 190 91 231 253 134 259 101 145 131 53 186 62 93 199 225 209 180 159 123 157 193 162 97 203 223 220 95 132 39 280 341 143 28 54 79 92 34 78 99 108 52 76 111 29 32 25 74 67 74 43 leucine 49307 49410 70054 64292 55749 55801 29869 31690 26037 31094 77027 39256 68541 46339 31039 59585 29142 24923 30639 54546 56059 40444 33084 39564 58131 45529 47695 48670 37344 30278 40417 41650 37570 29900 17539 28559 39609 27274 41943 27852 53373 17311 35787 29258 32613 47443 32901 49147 36089 37279 36471 36445 62159 21276 46754 11593 46032 44263 28822 45450 32777 28732 26220 21200 39084 35045 38540 32158 55824 39812 28593 83850 63697 47032 39692 23866 35140 32640 43061 44365 76103 43017 52346 66865 49398 50810 55421 48122 44732 27075 25691 31094 50587 49989 41538 41433 43996 59437 34375 33418 48107 52634 36928 38206 46765 63091 46641 53959 44411 55160 48482 30240 51421 64101 36722 41118 20894 39026 53650 42858 52105 36606 40725 42661 45375 39275 46257 49858 40184 40518 26542 43635 63833 29348 51064 50862 56143 50378 41532 47830 55123 40110 37990 35181 27727 49876 48104 24149 43314 55208 30430 60153 55570 39596 41146 24334 44672 42064 55814 54994 69407 50162 55507 24414 39693 39207 32616 34780 37277 38203 40500 30908 34862 38343 48108 44308 42070 42269 23550 42886 35507 lauric acid 1726 8804 4998 5414 7607 4625 5381 1766 1258 6790 2510 1814 2489 1577 1128 11189 2075 8390 2558 1457 3963 1112 1488 23492 1580 2093 6507 5263 9934 3529 3593 9309 1381 6566 4986 5217 2255 7411 4972 1497 2008 5205 5783 2392 5857 6974 1803 2118 3491 2565 1418 1322 2073 6773 5711 3787 7490 8387 4671 1588 2291 4719 1662 2250 3048 5255 2580 9647 1848 2310 2364 3010 5813 9100 6919 8628 7149 6791 2526 1631 1359 2008 5443 1145 5800 1830 5765 4874 5361 1598 10402 1629 2221 1887 2441 11330 865 2666 1441 11071 1193 3604 956 1649 25788 1136 1916 3751 8477 8075 8594 10420 6052 1897 830 5365 3384 4772 1811 1532 1927 2617 1273 2066 1850 5704 1658 1526 1792 1912 5619 1411 1066 3371 4021 2319 2234 1532 6040 2365 1716 5873 1882 6718 7777 7285 3897 6040 3705 1771 1266 1483 1784 2342 1966 3625 5342 2648 3796 5002 1238 6874 5145 1799 1895 1720 5741 6020 5587 1971 1954 1975 4810 5770 5046 1566 2640 1836 5432 4461 4403 lathosterol NIST 53 71 44 66 68 26 51 30 127 95 102 82 90 78 51 60 67 67 80 85 86 47 37 94 76 53 88 70 111 92 35 85 47 101 52 92 150 38 42 62 52 48 33 48 66 82 63 54 130 97 80 33 67 74 48 167 113 110 72 60 69 41 37 66 110 74 43 78 48 76 60 87 60 66 56 47 81 29 71 58 61 60 37 41 62 21 50 52 28 141 120 72 54 45 88 61 49 123 62 92 153 61 60 14 68 115 53 77 107 108 85 51 80 94 37 61 94 91 24 65 66 34 63 56 48 74 73 78 40 112 60 99 51 46 37 64 81 61 44 81 61 38 80 34 71 40 81 89 36 52 42 80 51 49 45 67 33 49 84 75 55 66 57 116 82 88 56 35 83 129 111 142 133 127 120 57 81 36 73 101 85 lactic acid 23570 53194 53003 18325 0 0 0 83895 109382 77952 69675 47328 58793 42380 224194 20609 77205 144459 48372 70635 113942 127900 107238 124899 55849 54571 41809 81263 40450 85637 61871 78026 51304 139806 34743 15233 74777 506127 65208 120136 57753 18165 75121 94640 120303 19791 82603 67713 210416 95643 52995 42556 47740 23348 49557 106376 114555 80396 28224 40148 49961 108003 43537 69852 44636 33333 181606 126915 59432 48973 64198 27027 63571 27899 82630 41380 214318 160195 47779 160729 29491 72193 56334 34368 77354 0 0 0 0 97157 141965 91907 62941 65788 68130 65217 50487 48004 85709 92435 89047 123068 149488 78531 134589 92272 63288 37823 94314 95857 60938 93559 92729 143662 52202 138893 35182 33583 94889 103301 36899 46381 101097 100072 103065 69565 98509 104307 192156 107277 51529 54437 54885 43605 50869 114506 136708 89356 44308 59765 153842 126068 89928 92798 61276 40289 133742 115408 63723 80682 81214 47395 91134 33049 60040 40292 179716 199516 67343 135820 38865 93955 67939 67548 75567 76104 66913 74549 68434 68539 65756 74311 76697 87822 84645 52273 57230 73083 72736 65858 61576 lactamide 150 325 223 117 165 145 117 172 428 360 362 333 216 85 208 86 194 159 389 429 106 451 515 327 236 129 120 187 351 490 395 168 363 704 41 78 141 572 328 206 105 37 150 648 223 320 210 440 389 507 343 348 202 47 780 807 567 319 250 222 131 449 411 76 177 536 465 306 199 473 431 72 170 522 308 459 483 612 444 644 134 349 176 80 113 170 210 150 193 274 398 358 279 501 333 146 83 148 477 153 231 384 166 374 448 482 135 96 176 175 190 398 246 244 293 307 115 339 275 181 224 169 227 202 427 350 419 442 308 243 203 141 184 197 70 393 397 154 386 344 332 475 464 375 223 232 346 343 238 234 229 159 342 121 182 258 296 664 324 637 192 459 19 273 284 352 77 29 301 367 282 88 308 347 226 156 309 377 162 162 327 kynurenine 117 123 36 238 274 226 58 218 183 302 218 228 129 71 57 121 91 63 66 139 93 165 164 107 284 202 189 283 241 232 114 118 163 116 124 286 207 39 44 56 176 31 91 125 320 229 93 107 74 156 164 156 63 178 87 173 121 147 184 1990 3430 35 93 230 112 72 197 170 171 196 195 335 154 233 131 227 49 51 211 77 297 128 64 222 187 116 191 142 159 144 141 332 171 283 150 87 441 325 93 455 61 161 128 277 101 299 184 119 205 178 191 117 141 118 142 109 117 188 447 150 148 157 229 3429 140 108 205 202 137 108 165 148 167 119 4198 118 122 130 196 1625 144 192 285 222 248 232 233 191 222 151 157 148 204 186 215 173 2643 176 348 154 167 206 2385 42 59 68 3147 60 93 42 111 143 65 110 92 29 79 98 3126 82 22 isothreonic acid 314 391 495 462 522 483 382 1241 504 641 502 406 323 739 338 452 478 420 473 357 459 432 961 440 650 544 439 617 775 531 782 593 344 430 281 649 813 550 438 366 496 370 732 412 6740 650 739 441 865 434 780 414 460 348 665 544 429 546 629 377 827 585 473 912 483 720 545 588 423 434 631 380 395 500 605 539 447 495 455 502 235 589 314 337 404 576 502 488 424 787 460 618 384 423 278 855 271 424 434 365 320 392 345 900 388 425 471 333 382 497 617 529 544 675 338 396 277 658 414 432 446 547 697 415 4905 752 718 408 641 449 616 439 309 330 584 499 456 639 604 607 466 644 612 808 535 689 394 506 418 488 651 440 322 403 598 396 415 716 531 528 243 406 325 758 797 662 790 789 706 752 740 712 611 694 617 669 694 739 815 673 732 isolinoleic acid NIST 134 140 115 117 397 97 101 121 61 111 151 165 107 191 105 94 137 245 82 48 139 166 222 236 130 141 120 402 95 198 141 114 127 176 66 231 184 136 107 82 86 164 100 119 111 153 92 161 170 229 123 54 68 55 135 470 131 129 141 352 519 61 143 598 184 238 135 174 182 96 87 101 56 156 73 228 105 165 153 121 152 113 88 79 121 103 238 105 95 90 108 131 100 137 133 109 140 118 95 227 70 169 128 155 173 84 143 89 196 242 112 67 56 162 56 238 63 124 153 152 111 101 56 81 61 170 122 104 132 163 119 124 72 61 117 124 80 67 104 150 102 103 96 89 154 75 64 72 156 133 53 69 88 143 107 247 105 163 118 136 145 101 89 127 125 192 573 133 111 188 114 162 148 181 94 84 148 125 533 113 152 isoleucine 50764 32392 43194 30519 35792 31686 19199 14715 15620 19327 41335 28363 34113 30843 28231 36333 16012 19556 15093 30899 28266 24907 27905 20861 38339 39049 27162 34122 26896 19990 30679 32218 29631 21172 15671 19669 33597 32018 34085 18790 34389 14564 32519 21713 24855 34510 25606 32090 28054 24865 28549 31436 56361 15959 36511 32336 27688 29278 19598 27382 26504 17288 19389 17412 31592 23252 59623 20776 45620 29251 20120 72866 47416 38277 36627 18642 21664 17089 23557 26128 62503 27377 35094 45153 27064 29870 36172 29972 28707 10796 12991 17614 30120 29131 30037 27190 22399 33088 14941 18368 28256 26440 20682 24939 20509 38067 32105 29255 25186 28209 26492 16998 30079 30381 26866 20071 12936 17826 29846 34033 33629 20962 27662 18972 18255 21078 24763 26808 22727 21341 20014 23427 42607 15477 29289 24393 27623 29113 20135 22839 26793 20663 27239 17064 28328 29704 46654 16789 36816 29964 18592 61312 39901 26613 32269 11880 20912 18028 26888 23831 48954 27376 32938 26909 29213 26872 27569 29181 27143 30333 27444 27796 21922 27335 24927 22844 26117 30405 30428 24975 25436 isocitric acid 343 412 350 293 877 316 328 537 545 510 560 365 309 553 721 426 356 509 545 507 487 409 657 778 568 553 385 810 646 560 522 360 269 845 290 566 782 428 683 267 234 460 677 490 2083 569 577 475 620 713 535 362 415 374 537 577 301 664 404 113 527 433 431 582 592 535 675 803 426 609 588 428 511 570 347 695 619 613 376 405 349 409 426 222 182 134 225 225 301 126 164 178 183 175 156 228 241 179 144 233 173 155 144 202 281 142 303 245 227 233 243 252 171 189 186 328 162 200 133 262 446 394 231 30 793 256 239 259 150 360 239 204 142 126 54 259 120 192 228 69 115 177 198 188 229 249 127 306 144 194 301 194 236 163 244 279 33 215 371 153 189 287 27 486 477 502 518 528 500 507 471 603 441 508 462 357 389 451 499 413 429 inulobiose 170 106 127 280 147 103 2851 518 187 262 569 194 231 552 201 294 324 247 396 201 290 334 334 310 366 333 403 298 267 308 662 111 209 59 162 148 250 130 156 240 278 100 625 134 4177 515 121 161 200 105 246 349 74 391 302 233 81 141 495 94 754 305 131 377 166 234 334 410 149 130 491 1045 144 334 483 210 99 142 78 91 182 274 481 206 96 140 44 78 3180 240 142 208 283 282 159 387 180 191 231 202 390 345 186 301 119 162 164 179 684 187 163 110 680 171 135 119 183 145 151 122 170 140 552 103 2723 264 157 151 195 106 263 279 108 353 235 186 59 84 363 79 438 276 209 311 133 384 274 314 117 158 339 1227 147 246 539 198 86 72 71 81 176 202 426 209 207 277 229 283 212 293 235 352 169 281 244 234 207 246 281 264 236 inositol myo- 4605 4623 6395 5295 5899 6278 2371 6557 4554 3135 4404 5468 5802 4159 4150 3749 4226 3878 5655 5579 7369 4290 10717 7399 7291 7634 5634 7939 7570 1015 5899 4240 4525 4318 2394 13436 13284 10926 3904 4267 6519 4068 4938 6300 54415 9189 8599 5253 7872 3963 8852 4137 6969 3644 10408 6004 6975 10149 9086 4426 7789 7075 7327 9391 7753 6563 5591 6530 8132 5962 5769 4520 7749 7711 7472 7044 4652 7328 4150 4598 6521 6769 4454 4745 5197 5598 5574 6957 2661 5386 4316 3007 3136 6116 6171 3679 2460 3311 4021 4032 5694 7583 4630 79 8084 7789 6848 4259 8784 6181 7987 7054 5575 5129 4683 4274 2170 11934 9675 4018 5790 5843 4552 6928 37086 6666 9014 4523 7700 3444 6383 4200 5517 4135 8490 6689 6042 10284 9017 3717 6414 7874 9505 8889 6028 8860 5643 6084 7205 6298 8661 4952 6662 6759 6542 5142 5434 5949 5673 4259 5476 6777 4514 6537 6333 6326 7360 7222 6459 7325 6503 8054 4959 6359 5281 5125 4960 6614 7326 5500 5112 inosine 5'-monophosphate 67 117 81 103 106 64 66 55 54 103 50 99 47 78 138 85 96 121 45 64 124 83 108 128 136 58 148 116 140 72 41 111 65 62 102 96 79 253 83 82 58 38 53 186 142 43 43 65 213 77 103 43 188 53 72 89 276 241 65 64 92 94 94 64 108 83 110 194 41 90 43 80 79 42 147 45 131 37 81 57 40 131 75 39 57 104 27 74 62 78 43 77 98 33 55 42 40 88 49 58 51 34 43 12 115 78 53 70 50 64 56 36 46 82 25 91 78 25 39 69 44 82 66 54 44 84 59 63 36 71 47 73 73 46 53 90 34 43 65 108 43 57 55 48 76 58 57 33 65 46 48 48 32 49 85 83 50 36 74 51 48 60 35 67 82 49 74 72 78 43 95 111 74 59 63 37 80 100 66 48 42 inosine 82 84 30 75 61 80 30 70 55 95 47 66 54 68 76 67 100 95 60 63 74 95 56 89 79 90 69 60 54 51 74 1113 101 71 40 45 134 36 38 75 525 88 82 32 27 79 31 81 55 25 46 70 165 44 97 86 70 82 52 94 72 34 66 46 53 65 23 40 43 81 43 56 49 106 52 62 48 36 71 58 56 87 37 444 65 278 28 185 63 72 100 123 43 92 323 117 104 235 131 1248 80 68 38 232 109 155 77 117 164 169 153 69 48 1284 173 89 242 219 95 75 52 102 52 39 439 244 2256 108 31 96 160 161 68 105 106 311 95 64 87 380 79 80 84 588 130 772 39 89 84 74 343 115 142 803 186 59 80 82 124 81 126 175 115 60 89 79 32 51 33 56 66 114 77 62 107 61 40 55 54 54 75 indole-3-lactate 482 494 589 240 945 535 614 883 605 812 580 794 319 635 466 498 295 431 423 502 430 677 1059 496 836 354 384 416 501 682 574 470 548 558 345 371 556 560 458 231 461 307 489 328 1299 828 371 852 666 382 488 399 382 421 923 441 601 656 729 46 63 589 871 770 445 511 655 464 1078 549 592 290 757 1010 916 633 427 419 585 322 359 665 369 474 422 879 748 506 263 579 558 806 535 828 271 667 372 425 431 457 439 420 440 993 501 870 462 326 578 370 771 600 543 763 476 677 244 419 527 461 521 550 500 30 761 519 387 762 482 229 442 433 436 288 742 372 491 675 763 79 393 683 1414 797 396 561 508 318 969 412 620 261 652 742 686 459 409 329 755 311 211 715 377 415 416 455 450 472 460 501 610 526 359 523 405 423 397 622 39 502 389 indole-3-acetate 1047 597 814 2944 666 1338 80 1046 452 514 1969 738 410 550 450 515 624 555 790 442 569 354 969 757 680 1215 726 576 1337 677 1137 519 505 370 586 542 925 235 549 212 692 391 822 647 2401 2076 773 1517 944 458 1189 720 524 383 1293 638 600 1396 502 582 913 627 482 696 881 376 1130 1071 1126 508 1301 753 1365 658 676 1377 373 916 912 678 505 1045 456 882 569 3607 533 1561 102 694 303 712 1739 678 361 622 426 557 700 604 417 542 297 1021 697 1002 1070 628 923 405 1470 704 1186 543 537 391 437 581 293 575 613 411 763 506 1496 299 892 1332 925 612 991 742 480 417 914 526 655 1534 710 736 1221 954 650 739 862 1901 917 942 1027 642 1454 641 1200 857 726 1310 370 990 1300 617 529 1152 832 673 653 636 700 738 690 773 805 1001 624 961 683 551 761 716 847 767 605 hypoxanthine 170 557 219 289 887 236 208 596 298 610 329 636 840 448 640 252 333 360 436 255 576 982 144 449 191 474 123 783 387 450 216 238 857 432 175 164 982 217 584 708 1085 400 346 485 2943 203 889 303 184 258 240 461 738 168 268 861 1083 462 372 210 446 269 393 299 574 852 86 211 481 471 268 280 189 264 617 272 91 63 468 706 341 311 648 1373 1298 1300 1468 709 1102 1289 907 1399 639 1555 2136 456 1059 1050 500 2515 1255 1347 1549 1960 1969 752 902 549 2513 1188 950 1148 700 1206 864 927 401 691 1921 1149 290 844 737 1366 3077 815 4155 1101 3328 586 898 1222 763 633 968 2516 1579 1234 744 868 2213 2061 1050 1502 2106 1329 2897 2088 1295 1152 826 945 932 925 834 532 2656 2499 1007 1631 722 1086 1117 415 335 356 459 398 435 410 449 482 309 406 408 367 358 469 397 337 368 hydroxylamine 754 1316 1388 754 1821 1676 1337 569 1363 1526 1376 1302 468 1098 1089 1137 1084 1064 1447 971 1085 1481 762 1119 1034 259 2522 1030 1078 1255 990 1570 1484 1721 784 1563 2667 1043 1520 1244 1823 1250 260 1470 598 862 794 503 565 825 843 564 1911 1064 2393 1784 1427 1294 467 2035 1228 930 1512 1516 1030 841 430 807 639 950 1416 1768 1273 1948 2091 2060 1064 1031 1501 1193 1712 1251 888 1258 1588 2310 2279 2169 3325 1182 538 665 580 1897 950 1267 1301 2170 1413 1942 1818 1403 1947 1569 2231 1561 1665 1074 1634 1364 1228 1816 2464 2950 1180 2056 1791 2312 1836 2835 1102 2853 248 1111 927 778 831 898 630 2172 2814 1989 1972 919 2181 1030 1287 1396 2119 3946 2389 1918 2655 2076 2458 1837 1643 2664 1441 1393 1329 2416 3578 2600 2328 2139 1800 1464 2670 1849 2419 3011 1401 1060 1024 1031 809 940 698 1155 1053 485 1048 448 665 666 591 618 747 89 640 histidine 5275 9362 3471 4968 8534 11245 3864 16142 7154 7666 10451 12282 5854 4197 580 3066 3192 979 2043 2696 3941 6113 6004 3391 10429 11615 12821 7234 8039 8693 3515 5280 5728 3015 6907 9340 2303 930 2357 1185 8631 1298 5587 6760 6385 13136 4178 13658 2737 12281 9095 13153 5840 4334 2760 7280 5703 5843 7257 6793 3101 2673 2994 7121 2436 1585 10097 4817 17805 9912 9874 7552 9591 7901 6445 9558 600 1486 3286 3801 8507 4056 1789 8448 9416 9382 12634 14967 13228 8250 4359 4693 8035 9487 5312 928 5543 3636 5437 6102 4713 6027 8285 7901 7704 12179 8619 12923 9582 6200 10114 8577 5011 5514 9278 5863 6324 11238 7517 9196 4394 7728 5307 8158 9538 10641 10730 10322 10350 11117 8122 10796 12827 4845 4589 9113 12495 11081 11978 5467 4419 10117 14950 9870 6193 9298 9950 7247 14972 12808 10012 10263 10045 10066 13177 7789 4569 3289 5456 5154 7818 11896 8568 1242 2324 3554 1337 1307 3962 3133 4732 4911 1527 3583 3859 3426 2096 4095 1845 4407 1586 hippuric acid 19306 8008 17347 2362 1213 4404 8753 3008 1318 2307 3737 3867 3518 14004 20683 16088 7487 14637 7930 10970 5941 6001 9363 7538 4285 2176 4519 1576 3230 3376 3415 3614 5485 4050 543 5634 16053 7972 15570 11320 4005 4286 3554 4845 2546 1438 6204 824 16720 4596 5692 7127 26376 868 24170 5421 2091 5318 7992 5565 11195 9513 8218 4177 17900 11312 14358 14403 9605 10383 3626 7005 15482 12394 16701 3523 15511 8912 2275 7942 6620 13037 22015 17809 23004 2434 1222 4161 12550 7125 4665 10664 3817 11506 5080 12564 15163 25620 4785 11374 16561 5657 1789 9738 5650 16965 8810 3055 18266 1389 4296 5321 5587 598 6963 3524 360 2885 2841 16049 5883 1127 5318 8489 1759 1241 2341 2892 9724 3920 4608 8690 6983 863 25343 9820 1998 3571 7644 3296 7128 7043 903 1369 12860 4080 26031 17497 17594 13595 4599 11354 17070 4096 13940 1451 21327 6010 3417 4224 3322 8985 20936 12430 8377 5673 14069 13811 4661 8300 2721 2866 6640 6863 2136 5432 11710 6730 14912 4625 10797 heptadecanoic acid NIST 453 492 350 1246 391 376 289 364 571 522 679 388 475 445 425 376 483 543 471 357 429 333 291 459 515 309 1937 532 246 441 732 441 408 304 536 2085 422 295 488 453 371 647 390 386 376 428 1071 398 386 1253 1242 319 473 454 759 470 354 369 389 272 536 254 279 212 491 694 373 1005 403 419 374 1525 320 561 325 623 491 528 447 256 291 233 308 315 556 420 456 249 295 235 314 231 304 427 453 598 145 98 217 351 277 328 190 230 248 562 250 1581 603 407 387 316 221 233 295 262 389 1739 400 328 370 336 378 254 155 339 962 217 254 987 1120 238 200 375 589 220 176 293 365 736 406 236 324 262 306 291 260 704 335 289 300 982 347 426 377 468 322 440 449 212 297 263 254 587 656 612 598 593 634 703 740 733 639 691 689 531 560 569 692 571 656 guanosine 57 46 54 35 86 52 43 70 54 80 64 99 30 70 41 70 99 63 79 57 44 44 48 43 88 71 99 40 101 68 67 127 90 57 61 87 103 37 45 49 134 88 52 25 72 45 54 53 95 81 66 52 95 43 110 148 49 67 47 51 39 44 28 88 49 69 27 34 43 60 49 48 56 70 44 75 27 72 75 64 40 72 59 65 53 71 54 58 52 48 61 58 56 54 87 76 56 54 54 69 72 64 62 64 60 84 71 15 66 87 61 55 76 84 58 58 111 79 33 92 35 57 30 34 45 90 90 52 44 57 56 45 70 61 98 74 42 79 64 169 59 60 76 97 94 164 56 85 48 90 41 63 56 159 107 133 52 38 112 60 59 108 30 36 38 52 35 48 39 27 29 122 40 45 36 41 28 42 34 35 46 glyoxalurea NIST 131 282 331 465 377 430 283 221 67 121 102 140 138 98 157 184 145 372 416 282 275 269 233 332 190 64 217 138 86 201 214 177 181 349 86 140 453 217 351 468 276 649 78 136 243 160 234 122 195 131 173 161 385 233 373 257 255 206 52 56 62 477 527 33 207 260 167 140 179 219 157 239 143 218 340 129 316 341 311 337 261 74 267 205 306 413 375 268 395 651 341 396 212 468 224 258 361 616 423 715 528 527 343 395 737 209 212 163 517 258 282 269 149 472 347 589 104 110 854 327 289 193 283 13 579 200 508 353 661 216 239 253 188 221 75 492 373 356 251 129 1106 672 356 238 301 255 412 383 217 474 186 219 204 131 242 185 34 555 410 566 242 272 56 324 259 120 47 243 212 174 187 121 225 131 126 299 159 82 28 239 282 glycolic acid 780 704 225 571 809 792 1091 442 824 962 986 603 465 222 574 592 420 610 592 551 820 596 498 666 622 727 1201 774 781 892 817 882 253 715 364 388 605 740 852 547 571 940 448 591 774 728 405 795 363 433 517 820 620 384 1148 1011 765 745 591 500 862 617 755 190 526 767 699 864 520 606 536 441 408 723 667 496 697 863 120 280 300 511 598 341 548 180 127 391 269 484 551 647 583 456 505 747 311 549 616 361 403 386 109 390 527 401 575 443 491 473 539 670 443 562 349 536 138 238 556 477 525 564 402 386 551 698 632 593 276 359 434 330 494 227 82 765 502 576 197 943 504 530 374 189 338 539 424 443 550 381 223 459 585 335 601 348 386 631 663 581 337 542 293 970 825 1014 870 823 789 828 641 929 746 986 597 501 689 756 928 523 746 glycine 76640 69428 56663 49255 68742 79073 90556 90273 63527 91833 65850 102420 51886 35344 61082 73915 84006 88072 79905 72354 53672 76161 81187 86691 78823 74352 99801 78412 124289 105878 79973 90431 67466 55895 73095 84690 82894 61408 78643 56758 112324 61068 71306 140828 95220 71978 77635 93052 72172 50382 98436 146951 96718 27554 92613 142704 77275 75501 83921 65342 70534 78931 84303 80460 102631 87960 70879 90494 81613 79644 143399 63308 79082 83557 103583 137439 76258 63271 76866 108187 83988 74195 91018 76695 73775 64114 78251 92372 136251 94906 71535 102911 56460 117359 63906 44366 78257 91384 95407 107691 97010 61996 81620 94501 118385 88357 79283 87375 120152 76485 132293 119384 87652 107436 78582 74573 69265 78201 107711 82608 83466 97221 69166 168642 93970 90856 97680 87709 80123 54843 99292 146398 82778 30750 87853 142437 78369 86350 94676 79926 120793 109749 127573 80559 117588 70562 81868 102475 77966 86527 145208 56725 72482 72705 88236 99884 88527 101492 94825 123061 74337 82087 85267 65040 67868 65496 74311 76111 67043 74921 66141 70183 54925 66563 56214 59932 64435 72520 66982 58792 60880 glycerol-alpha-phosphate 343 243 237 212 551 236 239 290 319 429 304 199 320 247 193 274 454 367 427 430 228 205 258 521 293 269 285 235 350 332 186 185 265 476 237 282 446 1343 247 278 471 197 296 333 316 298 284 334 686 388 627 320 274 192 389 416 474 367 318 267 319 353 401 221 417 266 380 430 351 336 441 398 255 170 284 329 337 436 210 174 313 302 272 253 361 273 348 285 365 328 292 495 236 275 316 281 275 322 488 474 541 406 396 284 628 363 329 205 404 205 294 447 276 316 245 473 252 310 590 333 288 217 255 399 272 242 441 313 877 259 401 387 328 217 343 503 521 387 282 77 402 935 457 271 289 358 763 507 358 270 390 278 272 336 429 368 660 567 373 385 346 366 344 3169 3015 3064 3492 3691 3324 3164 3110 3293 3032 4005 3291 3186 3572 3841 4285 3784 3731 glycerol-3-galactoside 125 129 542 105 220 74 55 558 464 720 610 399 330 651 196 761 611 470 672 773 151 144 283 986 213 262 233 62 338 138 146 159 182 83 420 275 210 139 244 200 328 168 142 86 2023 548 271 717 1135 714 666 264 161 252 148 521 130 652 1216 673 371 518 152 576 1329 422 178 935 220 279 121 445 239 485 584 230 87 130 148 53 263 355 142 411 132 66 97 77 59 157 51 69 67 346 69 132 133 103 113 85 123 142 157 293 113 142 384 127 131 88 77 84 179 149 164 95 114 177 69 190 594 242 207 57 1316 320 427 150 200 81 448 221 135 95 217 213 115 297 96 102 266 158 97 539 48 308 116 156 162 197 255 502 205 360 457 124 102 86 128 108 211 390 139 1289 1198 1569 1580 1578 1338 1341 998 1031 1119 1850 1658 975 1116 1274 1320 1600 1184 glycerol 11445 16934 11524 9867 16556 12181 35609 9942 10765 19451 14335 8486 23016 11048 8461 13971 20326 16500 16533 11009 21223 12903 13258 25549 12109 30240 17400 73653 18049 20635 13743 13261 7569 56589 10144 24130 11598 1807 14970 10452 20187 16434 9500 18752 8930 16501 18719 12671 19375 22159 11884 6213 8261 8747 11029 24203 12898 15618 19349 9885 17160 11159 13579 14862 15169 30916 22559 33744 12330 16859 10862 23739 8649 19592 7765 14683 18017 18863 17326 16287 10411 11497 12660 8467 15213 7503 12831 8736 32421 8212 8795 11996 10582 7375 17611 11155 10444 10161 15664 15228 8857 19417 11223 13775 18053 9366 24657 12340 13187 55440 16757 19434 12214 13327 6150 49832 5622 19304 16479 13573 18154 18057 8447 16481 6137 27774 12039 8437 19970 22148 8265 5837 6314 6767 6892 17398 10075 13823 18238 9243 13606 12786 15480 11617 14491 13549 20839 31056 9575 16456 8339 16156 5751 16069 4969 11408 17439 21745 22360 13976 8625 9585 10275 15790 15579 14688 16248 17062 14766 17352 14903 20032 12275 14731 12764 11809 12480 14293 16588 13271 13803 glyceric acid 791 1264 2090 796 1425 1429 1305 1382 664 1681 1747 1321 1651 853 712 592 1461 2145 2462 2232 2343 998 852 1123 2040 2330 2022 1012 2406 1393 2347 1451 731 1240 1195 1623 2501 2016 1199 1287 1434 467 1174 1176 1510 1351 2230 1643 2595 884 1978 1440 1602 475 3210 1629 1785 1650 1963 1176 1601 2646 1652 1057 1560 816 1259 2021 1832 1844 2326 723 1516 1445 2115 1428 1523 1760 1942 1995 1026 2836 670 959 1718 1374 2491 3378 3083 1122 456 1273 883 2328 1248 875 542 569 1238 1504 1227 1266 1112 937 1037 1992 3752 1713 2127 1408 4047 1642 3766 1688 643 1386 2281 2068 1770 1860 1935 1714 1695 1894 1481 2437 3647 2214 2220 878 1690 2601 2146 552 3157 2254 2107 1867 2546 2835 2389 5625 2023 1519 1422 2081 1320 3308 1612 4101 4985 684 2744 1486 3557 1466 2999 1951 4419 2972 1862 2764 707 3010 2949 2631 3089 3299 2900 3261 2919 3057 2439 2956 2464 2294 2633 3050 3480 2548 2808 glutaric acid 109 114 108 195 270 116 126 252 98 145 59 78 97 125 93 128 61 47 161 103 105 129 122 60 127 157 127 145 47 137 136 120 217 128 49 92 127 74 79 68 105 82 56 97 832 139 63 193 33 96 64 48 115 90 143 159 68 102 39 148 148 100 59 103 46 144 69 73 96 70 114 114 104 59 126 130 89 112 200 100 45 106 99 108 80 169 173 113 224 155 66 145 96 101 63 140 113 59 96 108 48 38 43 89 100 122 49 61 71 37 94 103 95 169 90 171 47 83 256 91 36 94 49 89 622 221 234 161 46 121 50 88 84 44 119 190 82 60 43 255 126 88 134 46 93 59 77 99 39 52 43 65 129 94 78 95 131 112 145 118 56 98 145 104 99 94 68 49 89 92 132 112 81 93 117 120 93 103 94 106 95 glutamine 37714 46790 22431 45006 60851 58925 31252 96311 64379 72382 75616 68491 47260 20648 15675 36138 47448 20258 20915 17896 37552 61869 53271 31391 72165 94638 88825 43592 77048 79793 48599 39646 36926 26391 55425 62149 23153 10952 30906 18465 43333 22369 42455 44045 47005 67006 39872 129076 36087 67615 49980 80558 36239 30364 33736 52759 40277 35479 49413 53442 34231 36110 37903 44457 40621 32732 44840 33959 46061 50229 46453 45574 39197 56458 46102 60021 14995 18108 44693 38627 56696 32872 26941 37954 39456 45090 63504 55646 56317 49808 35748 41627 57785 40293 36250 12081 29410 43168 51359 46055 24842 30249 43063 44246 42961 56749 40179 71325 42828 34113 54341 46198 36878 31589 36095 31924 37176 66110 24611 42342 29178 60175 30283 34111 40779 73967 60001 62172 32072 55207 46017 54074 46843 22842 32231 30700 43821 36039 49154 41005 29740 45373 80220 44597 45937 25961 33948 32497 42835 54657 38913 32547 39667 51219 52217 41245 20763 17903 41685 35723 48134 48956 36965 21361 29407 30391 20715 20779 35349 32602 44386 46002 22965 34355 36489 30558 23128 33723 26383 38426 20569 glutamic acid 4881 5369 5592 6481 5758 7515 6774 8790 4823 5268 5964 6201 9353 8106 6294 3447 4398 6503 6913 15115 7435 6747 9729 5225 8536 4185 8823 4273 3570 2782 4731 7193 8344 17610 2577 3765 21787 11098 7837 5778 6868 2629 10016 3861 8419 5566 4705 6001 13467 8013 9206 3209 10480 6075 7696 3816 10716 4655 4084 5489 5230 6687 3757 5867 8996 7071 10500 5035 11741 8925 4290 6000 6931 5545 5897 3500 8425 3922 5515 8631 5155 6707 6351 3694 8277 7045 5344 7415 6575 8323 5716 4983 3910 7029 7856 6591 8339 4128 4835 8484 14975 10201 9478 10564 9278 8026 4109 4910 7102 3075 3328 4333 4679 8274 7657 17567 2452 2899 17012 7563 6564 3881 7525 5938 8164 6978 5587 5609 18025 4319 4330 3600 7524 6131 4472 6837 7729 4615 4047 2931 12492 15014 5449 4357 7076 4411 16035 8942 7398 8111 3266 7265 4014 4153 4759 2673 12740 9944 6465 11661 4338 4476 5835 6111 6264 6035 6197 6048 6018 6603 6245 6736 5071 6856 6122 5681 5992 6754 6954 6117 5960 glucuronic acid 198 399 359 1344 227 291 460 6162 254 319 331 223 234 793 203 274 405 600 528 253 268 220 2421 264 268 334 1510 261 393 182 591 379 460 300 355 1949 968 216 342 138 435 164 380 257 12644 469 1079 212 471 1065 1445 258 279 315 393 358 228 398 1260 234 453 323 303 557 434 642 449 841 274 286 303 986 299 320 416 586 239 403 284 424 404 408 182 269 407 1412 393 456 666 2190 280 274 353 306 216 591 254 222 383 578 303 216 142 2808 264 254 264 1175 245 260 344 237 584 440 415 323 372 1850 441 498 425 491 479 302 8898 525 968 212 366 891 1048 355 311 462 521 333 300 411 1180 298 415 415 423 500 507 473 276 646 272 340 339 1047 391 296 691 434 245 236 572 398 332 248 310 923 832 864 926 1203 912 998 910 858 769 950 828 841 860 998 1069 900 849 glucose 182442 182786 155985 164675 155446 192668 83347 146826 262307 158145 148563 278480 148244 396883 178949 162026 152890 168446 132677 143537 101549 116551 148596 111278 129372 115870 137873 150606 123760 130532 120936 130403 380460 110137 730200 160523 272871 153346 129942 88457 168724 75792 478784 257828 82277 149407 125368 139549 110316 134442 160398 95317 133430 749106 244296 119480 124805 111398 130871 147917 151003 98542 121111 375076 129547 165803 126182 148037 163982 154388 186693 132184 237241 137325 155302 246556 114630 83959 113274 92164 296339 147723 181596 167106 155606 136533 172475 185506 105417 88073 188058 149781 103688 218891 129507 280138 402194 146211 130640 163840 144773 90315 112631 188096 104794 144838 97384 108590 134748 116079 125437 121449 103631 129203 373237 99416 696670 137884 193325 121911 169645 125597 341284 246539 47622 117309 108950 107816 92586 106985 108815 77954 99091 688724 200419 98976 121790 103905 120675 111064 75012 91788 162561 313878 112377 159306 79937 105199 111243 179042 205619 135241 153569 96837 133155 141068 129909 57178 144769 76691 166394 130535 162253 144653 142366 137094 165875 161443 144460 160092 143141 134635 127480 162104 142273 182875 194270 209604 227640 149854 148645 gluconic acid 146 147 198 180 123 160 107 337 152 345 142 194 203 220 161 189 110 290 221 282 220 183 316 254 295 251 289 224 211 165 276 161 288 183 303 258 622 143 93 141 174 197 176 150 1195 438 283 185 317 215 309 157 163 367 238 245 150 256 217 238 252 156 73 273 166 215 158 195 196 147 121 122 169 171 159 224 94 134 187 106 123 181 167 162 119 72 188 121 44 203 143 174 159 159 141 150 155 186 104 114 172 137 134 393 183 115 212 91 177 265 175 156 229 186 310 64 271 269 218 147 196 160 176 176 976 209 221 94 98 166 321 188 116 388 136 209 112 185 152 213 266 182 74 267 141 295 147 111 133 123 212 263 149 205 163 188 118 118 169 137 93 171 147 197 237 222 388 248 278 316 260 327 189 282 231 193 185 238 246 221 188 gamma-tocopherol 371 181 58 144 110 83 91 736 1016 1372 691 94 500 1661 754 745 605 477 774 554 278 373 587 876 267 132 135 214 110 238 466 184 1200 563 365 246 562 248 249 320 334 221 318 85 520 273 411 196 581 522 1034 300 212 427 107 231 260 471 717 353 497 174 192 164 257 174 179 501 266 481 140 248 118 141 174 64 167 142 65 73 65 102 193 247 481 63 170 72 100 2116 866 1049 616 166 391 819 583 475 392 459 490 220 190 2324 547 132 151 118 367 250 161 299 752 257 4734 489 311 234 179 131 385 160 262 127 166 195 292 102 184 225 1229 273 213 424 192 121 171 195 268 188 297 129 180 144 658 169 312 214 234 345 223 295 152 319 248 190 146 139 283 73 179 276 342 592 553 592 675 717 628 803 716 873 557 651 584 501 588 779 692 611 605 gamma-glutamyl-valine 67 127 73 131 119 39 51 46 76 87 45 83 107 99 67 153 71 85 62 65 92 109 82 88 136 82 68 103 86 113 315 167 71 153 66 76 136 36 32 84 77 218 89 48 62 76 101 77 65 47 45 90 114 70 107 111 77 83 64 99 41 70 43 70 71 127 37 70 66 74 82 123 81 75 176 149 41 258 381 213 73 82 81 95 62 82 57 38 38 63 101 82 38 95 34 70 132 141 66 97 83 102 34 100 47 86 98 83 95 56 45 50 88 66 72 60 103 122 77 102 79 90 76 74 83 60 51 86 116 121 69 104 33 86 64 78 69 118 82 54 52 97 42 44 85 128 115 113 70 125 60 62 52 80 59 135 73 69 97 52 55 62 86 69 50 38 60 26 57 66 51 113 58 76 77 28 56 39 76 49 33 galactose-6-phosphate 44 55 37 70 133 30 37 28 58 81 44 92 86 73 62 101 68 67 56 72 45 63 44 49 71 79 83 71 67 80 43 93 97 58 27 68 67 26 38 59 69 100 22 64 41 121 43 101 38 88 43 65 78 40 69 122 65 52 38 92 48 29 55 87 26 77 45 38 44 10 21 96 72 65 93 64 47 48 101 54 50 57 60 60 52 89 48 40 59 53 70 91 39 59 48 58 44 77 65 69 95 44 27 38 34 78 69 43 75 82 106 66 40 95 53 44 58 87 19 28 73 42 36 99 44 22 28 65 39 55 43 96 52 32 56 52 74 52 109 173 52 38 87 20 50 57 56 60 46 28 43 39 42 69 59 60 35 44 67 49 22 72 67 43 41 96 48 66 39 39 43 47 28 88 57 29 15 18 51 35 35 galactonic acid 142 159 208 98 678 639 166 389 275 341 193 203 201 294 187 201 113 288 254 299 244 228 326 218 216 270 314 236 267 200 330 188 209 128 382 239 636 123 119 193 225 179 169 162 1324 274 277 180 325 196 401 194 180 366 269 303 105 276 183 159 338 170 63 303 198 168 166 225 203 178 238 183 159 176 151 233 165 161 185 145 155 194 168 158 124 362 619 692 258 206 179 299 169 182 170 199 165 186 86 126 198 199 109 315 179 120 204 157 210 247 159 183 189 194 300 77 322 273 242 161 204 233 185 191 1114 272 252 73 94 138 67 151 168 450 228 350 101 192 154 227 146 153 113 339 143 169 147 132 179 122 245 291 156 208 197 173 144 99 230 133 96 156 203 238 252 269 159 313 292 284 324 314 223 268 254 227 194 269 273 255 183 fumaric acid 164 281 238 304 441 288 403 326 201 336 182 323 291 123 275 158 204 186 150 268 235 146 210 168 339 237 275 360 227 267 433 626 146 437 150 238 272 334 214 203 198 188 350 252 641 310 231 617 450 178 225 160 463 167 289 305 294 311 195 33 48 269 149 57 230 278 301 365 201 248 325 308 258 333 236 273 334 348 512 421 202 214 125 170 282 104 167 83 274 248 253 280 259 231 267 221 169 132 345 306 247 314 177 264 222 336 179 162 311 383 322 420 335 606 189 537 202 430 224 392 256 284 401 302 503 338 302 513 396 315 272 165 124 190 48 337 232 324 198 236 370 412 244 314 246 239 443 311 259 268 506 158 266 354 318 353 273 418 331 297 236 264 44 69 117 308 56 235 235 250 345 361 185 239 258 321 236 329 32 272 243 fucose + rhamnose 510 936 800 1079 1066 972 76 1197 670 1138 1114 1221 667 973 1136 925 419 514 634 724 888 751 551 597 961 836 687 799 938 1685 800 841 1450 1109 1002 1604 1240 1027 916 740 761 699 1095 764 4533 765 1877 765 2220 513 924 686 1188 1002 2213 1131 1211 720 596 1375 1142 1404 1039 415 2491 944 913 1021 557 982 1195 874 956 1163 631 900 762 1153 866 856 600 799 663 437 856 151 957 1034 579 1268 578 1206 923 1281 562 1099 998 935 569 379 652 810 663 486 536 962 730 841 524 659 1222 1668 637 1211 1446 939 821 1398 930 953 620 1328 1135 790 3301 859 1730 949 1827 477 673 714 683 960 1859 1016 895 931 603 676 673 1021 1052 564 2347 772 703 742 519 1024 1169 732 601 847 601 771 725 1048 929 767 502 865 667 1101 900 1006 964 989 951 1032 1016 1152 830 1063 814 927 957 1111 1109 930 838 fucose 207 358 406 468 545 1040 520 1853 1201 1119 1159 559 1121 1734 1176 925 1142 1042 1039 1229 1036 1123 304 693 636 460 299 508 551 529 360 511 805 376 562 576 501 328 386 643 1829 346 455 458 1392 301 591 422 722 293 485 306 351 530 905 406 368 295 341 494 513 551 383 327 895 501 344 403 343 450 532 448 294 539 332 373 387 406 420 288 310 552 268 241 355 615 725 529 770 908 1884 1560 1155 372 1450 1651 1778 1227 1328 1638 1472 1299 1117 256 1091 404 218 389 384 486 567 556 388 596 659 401 531 455 323 375 1145 504 553 389 812 454 662 348 611 353 432 475 322 627 627 409 375 449 440 521 409 457 415 253 709 299 264 353 292 432 519 233 316 397 321 414 261 331 535 368 336 891 241 463 381 308 415 472 349 425 388 383 1005 1148 1095 373 433 440 403 439 426 fructose 1336 737 593 308 702 449 420 6871 12875 3304 906 658 653 846 1225 2070 512 1200 612 782 538 792 998 746 924 1670 631 1017 618 1211 7526 529 1035 1136 3085 638 5667 2480 1472 1266 1831 257 2411 5789 5994 933 779 798 2478 611 1862 2153 1477 1463 995 1050 1032 1441 1218 597 1147 1378 978 27086 1146 347 2048 2238 961 2521 28792 1092 1196 860 972 1034 1033 5711 918 1212 755 2748 5173 2129 1167 543 888 594 500 4800 12535 3629 466 1039 703 1783 989 2062 652 812 986 1159 624 727 679 981 1629 1420 1446 1395 1087 1472 7528 1060 1170 1985 3740 1368 1465 1890 937 1443 2647 5892 3625 1212 1058 1077 2062 821 1398 2202 1262 2971 1305 1145 1062 1465 948 978 1008 1801 1156 21021 1361 2048 1082 1895 968 3194 29652 1210 1529 972 1479 1327 967 1347 1562 1092 1116 2531 4856 28723 27785 26924 30196 29672 26769 29703 27477 30538 24303 29118 16431 23923 25458 30001 32559 28142 27453 ethanolamine 1746 972 365 1540 171 311 2374 1220 1007 224 1351 647 200 287 704 575 1439 1759 417 305 1679 1395 370 2020 182 580 670 494 732 585 604 449 478 626 1607 911 2443 912 2207 344 341 887 1070 439 5914 278 817 1335 604 296 783 617 2764 224 3477 675 2109 2551 1431 2048 2082 671 822 627 766 296 857 785 763 2867 369 696 2244 730 3343 672 573 1825 528 2597 621 2058 420 848 734 197 320 281 233 513 177 287 230 3087 257 396 513 265 207 411 286 317 453 428 1702 911 721 3869 1770 435 3558 638 2683 696 404 837 1840 928 1014 3457 327 4171 2673 937 1660 325 2776 2474 3137 396 451 2676 685 1595 4632 503 3584 2806 2292 3164 952 1132 1100 692 1921 2532 1732 1950 1263 3692 542 901 630 1049 3244 397 5092 586 549 3668 2097 580 3092 307 262 121 247 198 143 215 175 175 166 135 219 235 267 243 241 280 231 erythritol 734 506 567 693 232 109 98 1161 605 845 548 555 322 63252 680 678 999 589 721 599 602 478 1097 682 617 717 591 939 472 961 774 36593 939 921 386 1922 1099 821 727 307 806 762 1112 635 5089 768 1044 622 782 824 1181 800 625 497 1027 536 393 1029 948 780 1006 639 2122 1302 827 194 818 551 747 413 977 433 537 837 909 513 535 767 818 296 245 871 596 686 282 406 660 34 498 833 534 695 480 550 1036 58140 383 561 436 529 348 504 485 1028 146 786 560 429 730 629 1116 839 882 37563 684 689 417 1711 737 590 861 870 1004 511 3417 1085 809 346 731 828 1083 714 455 384 780 503 528 714 912 738 832 874 2795 1165 748 739 415 738 726 382 742 362 725 389 799 614 437 962 859 574 277 881 494 2127 1976 1831 1966 2041 1927 2139 2026 2343 1194 1931 1549 1585 1737 1990 2021 1725 1848 dodecanol 396 378 316 428 727 353 471 213 202 215 215 407 169 220 154 207 276 244 203 276 135 226 319 224 287 263 314 265 262 272 579 337 427 275 116 226 432 190 211 216 235 294 201 333 278 253 182 316 210 240 204 225 338 169 485 424 265 281 246 143 46 236 293 39 229 434 152 246 164 312 159 427 239 327 329 350 392 244 303 151 177 277 286 359 441 475 360 266 376 216 200 315 179 485 163 290 98 235 199 194 193 233 164 261 180 262 274 186 210 277 222 249 323 344 281 271 205 249 183 245 201 317 199 66 189 239 280 234 162 274 354 279 176 116 119 182 161 215 196 401 284 322 271 214 265 348 186 281 245 190 187 146 291 306 252 264 44 238 425 210 184 281 116 238 192 199 26 203 214 235 228 236 154 303 155 332 339 335 42 274 203 dihydro-3-coumaric acid 397 1393 421 434 192 106 84 2972 1856 1802 1613 397 1804 2624 1954 336 1770 1775 1392 2053 1347 1864 298 1139 992 444 253 321 242 255 303 449 735 368 59 466 453 606 350 1095 3196 275 544 430 377 358 347 323 369 383 453 210 331 1013 558 375 396 341 417 349 401 483 261 425 372 391 230 413 424 344 360 447 408 443 439 443 243 222 483 318 379 360 252 173 1157 131 150 147 135 1392 3225 2910 1596 334 2616 2794 2912 2038 2106 2910 2650 1816 1794 282 1831 662 494 349 498 353 508 321 343 486 646 334 676 349 360 386 1943 524 727 184 181 526 557 578 469 464 473 434 306 245 340 410 641 450 676 446 389 389 439 353 344 266 276 351 263 568 504 262 404 502 350 390 292 428 688 429 445 374 342 292 309 270 286 264 251 306 299 282 1363 1770 1638 278 278 223 320 279 274 cytidine-5'-diphosphate 64 110 90 145 90 48 54 260 133 104 73 68 111 75 233 93 127 197 178 133 69 147 139 124 116 87 124 113 73 71 122 117 79 145 43 70 255 117 134 124 151 56 161 86 690 106 84 72 204 89 131 77 90 81 212 189 116 103 104 136 101 60 152 116 115 156 103 111 71 76 66 128 61 162 137 91 204 113 161 109 146 120 91 109 213 410 11 106 73 188 144 149 33 152 280 215 205 227 108 219 203 205 138 215 129 188 102 162 279 121 145 113 76 161 91 155 80 196 235 95 43 59 155 181 238 81 63 152 405 105 158 64 136 94 418 144 135 188 115 92 106 136 103 97 121 179 251 298 96 216 102 75 145 93 127 105 421 88 236 129 157 64 102 140 86 83 106 120 97 119 118 58 75 53 96 59 105 91 119 49 54 cystine 3322 5928 165 5005 5710 5744 1277 2430 1854 2650 2868 6378 1543 687 133 2153 1137 157 181 914 1437 2569 3480 1434 6927 8569 5908 10580 9111 11161 3393 5739 4079 1220 4405 8691 2415 120 650 295 6997 1391 7623 3611 6391 8598 5758 5614 1045 8618 11954 5735 3992 5627 526 5524 4096 4612 5522 6579 1714 394 951 4488 2967 1240 3977 2646 5497 5781 4249 4774 4145 8499 4324 6512 126 226 2982 1343 7416 2239 224 6112 10250 6050 6860 7581 3950 2897 4529 7116 5870 9427 1930 2079 2876 5800 4610 2429 2918 3950 4014 6836 5298 9706 8640 5857 3628 7877 10109 9383 5079 6684 6498 3116 4232 9556 2317 9425 2526 8781 7343 4737 5987 9927 12387 6400 8061 6440 12770 6013 7716 5172 4151 8045 7693 9329 10437 5240 1369 4378 7927 5226 6679 7962 6101 5718 6068 8525 5065 5328 5569 9786 9382 5317 3463 3282 7911 4287 6656 7328 5279 468 1674 3098 347 405 3383 2488 4427 4761 1942 3628 3426 2147 902 3231 1677 3663 513 cysteine-glycine 96 191 51 203 473 228 72 432 481 822 552 222 610 268 113 295 277 97 85 262 308 377 302 237 327 236 280 364 408 472 107 124 236 209 195 272 251 62 98 50 220 60 267 444 781 229 124 410 123 308 271 240 242 97 117 330 390 467 249 192 63 77 93 49 164 76 269 335 282 273 480 209 282 156 261 295 107 44 139 135 135 82 87 105 205 167 181 250 223 142 294 376 281 137 435 151 98 233 243 271 150 226 155 155 301 241 179 158 216 229 255 375 115 183 182 253 141 255 62 133 212 165 330 68 531 207 224 177 369 170 150 101 175 133 86 274 244 229 294 98 161 149 216 246 134 202 197 309 165 322 384 206 225 205 255 97 104 46 117 92 144 286 52 35 168 250 18 52 312 235 335 410 134 313 359 206 103 309 49 296 53 cysteine 418 776 748 1161 2619 2265 1379 3114 3985 4907 933 941 1874 2290 121 3271 2096 1260 1275 2213 1581 2734 1580 657 1887 987 1055 1518 1556 1547 1681 989 853 990 827 786 1082 760 1153 1074 1756 143 1284 1036 2537 1550 687 1543 1951 1730 1623 841 1352 495 890 1262 1456 1827 2842 1319 993 1453 1181 861 1708 767 374 1269 457 919 2646 505 1416 634 394 1247 953 1132 1863 1010 548 1726 138 984 1520 1050 2334 883 1529 561 2156 2997 2229 2475 1155 1021 143 2768 2869 1720 1585 1690 1454 1143 2804 1601 4509 1147 867 1620 1955 1918 825 1427 929 562 907 1656 1279 1420 1124 887 1069 1116 1543 1296 1579 1857 3282 1503 2086 2787 967 203 2676 1847 2082 1726 1552 682 1761 1339 2256 1793 808 2092 1004 1094 789 1910 2246 771 876 904 840 2257 1652 728 1033 569 970 1587 1118 1605 2301 2531 2078 1578 2371 1960 1283 2003 1684 2049 2607 989 2899 2117 1306 3260 2372 cyano-L-alanine 124 84 194 214 282 136 162 157 91 249 46 152 146 32 59 43 59 77 117 97 88 98 102 23 119 55 118 142 123 142 365 256 112 207 45 55 72 32 52 30 89 104 37 46 58 153 49 188 62 37 47 71 88 55 207 239 103 82 49 117 65 104 128 74 61 61 35 60 93 53 143 45 66 158 38 28 45 421 424 407 19 46 86 47 54 141 162 107 74 74 145 203 49 112 86 278 96 98 83 55 147 49 80 77 101 90 61 56 56 72 132 64 325 281 111 156 40 88 30 76 68 210 28 37 117 138 143 74 94 59 56 105 65 80 47 74 66 57 49 150 98 93 55 55 86 78 48 87 45 58 86 43 65 39 45 59 54 596 408 439 59 55 78 91 66 83 119 44 75 74 107 55 16 48 80 84 64 77 23 77 24 creatinine 7146 4028 2800 2464 2470 1798 696 5351 3246 4910 5918 4080 3456 3796 1800 1761 2623 1384 1102 2704 2869 2369 5592 2648 5055 8918 4919 6431 5502 4008 7883 11289 3595 5110 2389 4806 6084 2193 2337 1068 10475 2684 9476 3540 91984 8417 3527 6717 6708 4265 6299 4381 4694 2898 4714 9095 4031 4809 5624 2762 2357 192 915 4452 7571 5892 6304 4236 8098 4214 5175 10155 5796 5080 3065 4023 2427 2586 11302 8187 2313 2901 1664 9053 5725 4612 5341 5104 2087 5781 4552 7887 6946 4161 5782 5212 8193 3663 5261 7689 8262 11502 6804 6921 8700 6508 7888 6428 6072 6742 6701 6738 14525 14726 5121 9012 3245 6536 7935 5123 2746 9156 8156 4976 60277 9134 9872 6642 8510 5164 6644 6371 9807 5441 6567 11276 6898 8128 8697 4706 5921 4421 6494 8516 8022 7365 7247 5723 9942 6547 8964 14209 7720 10728 8060 6644 3905 15645 27736 14697 4889 8415 3857 2064 3397 4659 2174 3240 3532 4336 5752 6971 1839 4641 5318 2118 3519 5565 4121 2830 1700 conduritol beta expoxide 140 204 294 175 354 286 92 126 114 197 211 388 228 110 372 125 855 177 269 418 444 141 174 234 395 462 99 250 583 1697 261 296 132 147 70 1157 556 1830 176 166 340 190 121 397 1412 491 181 128 287 86 564 195 166 57 498 305 271 838 712 155 373 877 1842 305 312 193 88 372 570 199 738 120 949 206 332 734 136 1208 168 233 468 819 172 164 148 252 406 381 55 116 209 280 208 420 298 158 388 86 857 142 425 452 97 184 214 355 440 182 673 218 821 1670 131 185 147 112 43 1211 1652 160 192 245 183 403 1109 256 265 124 414 138 414 163 241 34 512 376 240 865 869 85 318 979 2727 286 393 604 160 336 530 197 783 136 853 218 366 595 221 1185 275 213 377 795 147 351 277 368 432 410 379 448 377 463 269 293 247 302 350 397 432 374 350 citrulline 484 499 377 487 359 488 319 332 420 623 576 747 373 425 208 442 430 394 345 528 229 695 570 516 443 634 494 407 771 663 1530 848 334 668 313 535 453 165 276 311 1022 726 272 390 438 744 719 956 482 496 494 388 991 532 475 727 393 559 727 729 573 318 361 652 310 601 485 383 833 332 746 931 763 858 866 700 223 367 1494 919 595 460 483 576 596 677 630 600 384 454 559 677 610 896 711 509 824 961 640 1524 962 591 653 744 768 681 459 774 597 623 837 646 1920 964 562 974 370 1024 753 505 496 2743 419 417 693 622 793 625 299 419 500 545 695 629 717 1050 763 778 1107 1325 645 850 966 771 829 860 701 674 825 572 1008 1042 1043 805 1030 674 540 2056 3078 2079 740 643 885 331 378 426 262 247 543 312 467 627 361 364 379 347 287 442 327 434 305 citric acid 13381 18070 10519 7967 30538 14307 14176 11299 15208 24870 18137 12739 10826 12128 18746 15169 10994 19458 14834 17477 16939 11684 18698 26220 21084 18402 20092 28649 23844 22291 15054 12116 10856 19931 11864 22065 17233 8206 14490 9337 7885 16436 19931 16627 25829 19670 21480 21631 16373 25185 15558 14256 11463 11441 22110 23491 7692 20441 15253 11852 19995 13127 12191 18832 20086 21997 18607 28456 14099 20499 23825 12702 14428 17152 15150 29164 18024 18774 14797 13770 12774 14926 15031 7397 10224 4644 18389 8104 10514 3489 6190 13031 7460 7581 5716 6254 9115 7840 5290 10133 8309 7068 5006 11387 13128 11259 9541 9092 10243 13347 11442 9919 6316 6268 6387 11191 4880 10911 4186 8566 14327 13250 10575 8044 10138 12340 10785 9768 5409 13743 7755 6364 5074 5538 10117 12296 3431 12437 7490 4393 4219 6681 7563 9385 9740 9340 7299 13880 6378 11500 11870 7467 6619 6998 8016 13054 9666 10660 10236 6542 6148 8179 7654 16360 15884 15055 17074 16764 15144 16780 15104 17121 13832 16622 14380 12759 13998 16018 17537 13981 15149 cholesterol 27729 23086 19203 17924 43140 21887 25104 93849 78534 84860 75768 19130 56387 93372 71614 132895 84763 109161 95371 103779 40123 75738 17332 230337 29947 29475 25588 28035 28148 33064 8203 10267 15719 24484 50543 42334 54656 17927 70308 70646 90863 33255 23155 19797 112217 107220 106854 118018 142230 109427 94519 61838 39479 38879 36141 98822 73444 109008 139322 90176 72838 79376 38788 24699 133741 26188 26723 113116 44384 82988 25460 26788 18060 24637 30547 20605 28876 18860 3037 2272 17181 25296 18592 29362 73826 37030 42233 28397 39193 57366 65558 72254 61136 19766 64183 51785 48568 67991 82641 109582 72769 41845 28324 23049 73559 21474 34689 24698 40894 29890 43886 30503 8909 12431 21717 31784 29814 33189 12550 15738 105245 15407 23211 23993 17600 22163 32886 28009 31655 25908 19180 36311 15632 39096 44390 19274 26069 15567 37438 33372 32877 24937 28699 16927 33442 52784 37285 42782 27357 41057 33724 30938 33291 58497 72787 76961 16658 12268 23999 6633 55366 79101 45183 162316 157937 169875 185102 187797 162028 188888 164537 228611 202011 227193 206968 185772 211204 237809 169178 140755 148039 cellobiotol 102 24 187 191 315 49 221 229 110 181 218 79 203 190 129 70 152 234 513 354 160 72 340 288 339 83 371 218 264 167 90 102 183 229 110 140 694 1457 198 110 92 60 137 285 1408 92 89 114 482 221 681 119 306 94 700 115 707 624 119 56 50 99 118 192 413 245 137 309 249 180 236 171 189 140 144 181 250 53 49 50 65 273 157 54 75 98 165 74 133 120 131 64 45 160 115 62 101 64 56 126 194 277 107 77 84 224 71 301 54 78 134 61 131 88 86 86 94 59 107 131 120 96 106 69 891 156 66 184 105 65 122 70 153 127 134 69 145 89 129 305 190 158 122 100 140 84 161 605 85 52 41 218 59 167 111 48 73 76 124 76 39 83 47 253 167 190 35 198 252 236 259 171 135 189 117 153 202 191 41 172 195 caprylic acid 779 831 702 737 1173 764 695 574 534 694 611 576 569 433 438 941 563 665 503 548 423 524 462 690 762 731 1123 568 606 715 919 1184 502 751 408 1003 1106 540 709 591 764 521 762 509 1034 684 788 1067 802 537 635 364 888 376 1492 1059 825 435 904 503 805 642 593 713 773 648 454 1145 524 486 459 732 567 711 1341 599 744 712 546 626 470 583 578 505 627 151 141 700 904 470 501 510 300 439 538 953 473 672 622 928 667 595 344 384 541 466 480 555 918 604 658 668 739 640 219 666 476 668 402 479 554 1337 639 31 356 382 980 669 310 483 1047 931 765 243 60 908 415 566 638 111 687 588 612 701 792 488 670 835 813 398 434 451 612 571 688 597 585 474 772 518 484 642 63 665 626 631 662 608 569 670 545 727 700 734 607 504 511 472 684 483 528 capric acid 1111 1571 1315 1122 1727 1317 1215 504 483 1158 1827 788 566 566 599 1236 603 1210 644 512 1807 454 596 1646 660 1370 1318 1596 1349 1502 2201 1929 570 1688 1055 1455 1254 878 1171 791 903 1295 1321 1044 1337 2125 766 1604 1095 861 920 580 928 1154 2837 1911 1576 1161 1353 1139 1274 869 830 730 1024 1780 878 1766 1030 908 1385 1052 1342 1593 1534 1923 1498 1795 1416 704 788 929 1134 978 1262 840 1532 1095 1277 548 844 952 1191 830 880 1563 719 639 886 1770 841 1515 380 1017 2393 724 930 851 2356 1778 1301 1788 1690 1268 687 1375 730 1244 1192 978 762 2352 965 64 762 1067 858 917 739 946 1017 1153 597 913 1781 915 835 728 1513 1272 1014 946 1579 1038 1254 1449 1020 1314 884 800 859 785 991 1540 944 1428 1348 1355 2223 1378 802 1444 100 860 833 826 1123 1061 1018 790 1026 875 828 1057 921 823 881 942 1155 896 901 butane-2,3-diol (NIST) 366 554 467 457 12351 15259 15451 160 359 596 192 367 269 237 192 132 294 247 397 312 173 460 225 183 231 359 428 293 812 370 483 564 472 2488 452 908 167 484 301 431 270 178 177 400 562 197 131 2226 329 394 439 262 449 372 915 408 575 989 239 253 412 708 22450 147 162 605 604 200 289 197 566 588 392 478 1048 656 256 1383 750 607 450 579 363 280 261 13545 13125 16508 23690 273 290 462 329 486 389 222 203 219 273 332 307 206 183 398 255 487 459 353 826 165 1402 348 507 713 456 6890 433 1145 295 292 169 177 242 485 706 723 796 4173 285 218 491 258 420 336 670 347 550 1058 299 528 295 1769 57446 342 139 303 351 366 329 396 566 192 526 447 689 379 141 2687 427 570 294 1210 354 115 178 212 187 181 107 99 147 130 175 193 176 150 227 114 165 226 226 beta-sitosterol 98 58 95 104 134 59 85 82 99 181 88 54 136 144 88 165 105 64 52 72 91 130 77 125 151 92 112 97 119 127 64 72 66 80 45 132 112 41 112 126 164 91 87 101 352 146 162 189 65 92 171 186 45 85 130 146 129 139 276 141 93 54 112 83 599 90 71 63 57 106 90 53 81 210 155 66 146 30 72 46 79 83 106 74 123 133 104 50 94 120 85 184 68 91 103 109 76 100 155 134 80 71 66 31 113 116 44 98 99 103 141 97 89 166 61 72 104 90 50 53 138 52 43 62 116 101 123 56 93 58 109 96 66 84 134 116 71 92 119 186 65 120 93 75 468 97 64 113 44 69 60 67 101 336 121 233 58 69 144 52 79 131 155 226 174 245 280 240 215 217 215 251 239 220 215 188 235 208 215 247 132 beta-alanine 707 164 740 312 260 221 50 126 58 144 224 149 157 82 430 196 168 273 188 187 185 305 179 177 256 263 329 95 176 142 148 209 295 267 71 260 484 501 223 141 343 104 91 179 100 115 122 138 259 135 203 160 1116 121 430 307 318 251 176 143 252 242 145 267 213 147 154 106 182 255 185 938 421 654 318 285 205 257 139 199 188 251 53 1017 266 475 495 369 255 148 113 78 152 219 135 85 856 301 21 194 226 320 281 300 403 226 272 265 250 202 287 266 147 359 211 228 200 297 500 299 179 198 198 325 456 164 127 193 240 221 233 236 940 147 508 460 284 520 324 592 770 408 298 431 259 270 337 185 349 617 123 1900 567 699 454 93 348 370 223 245 82 450 91 188 220 108 234 250 167 208 137 101 224 192 98 175 163 104 154 163 145 benzylalcohol 461 416 561 680 152 344 197 2950 668 846 477 375 206 282 732 937 915 482 783 744 359 675 2540 1316 599 795 999 810 740 462 1934 978 815 1088 153 732 606 662 1034 803 1342 1230 719 383 3866 925 102 851 717 1110 1847 1026 649 1086 1424 830 547 1695 1496 828 2102 397 903 430 515 912 1203 497 402 276 414 944 389 833 1156 4294 686 1501 1303 1196 332 713 306 535 480 333 220 394 195 6059 442 1100 657 594 536 767 832 1628 1227 628 967 467 1121 6037 2363 1327 886 1139 620 1379 1314 339 4555 2093 938 1329 179 1993 1452 3095 896 2741 1116 223 4967 857 1308 600 1138 2770 6031 2343 599 2300 1522 969 672 4744 3458 3129 201 714 3468 337 816 1329 2799 573 464 370 159 1300 681 840 1777 8535 977 1602 1348 1766 500 1869 159 440 976 574 752 934 642 644 576 407 619 608 454 452 572 437 494 584 661 benzoic acid 3297 4296 2252 2778 5083 3279 2785 2198 1953 4196 2099 2800 2159 2142 1815 2947 2581 3077 2600 2191 1586 2701 2180 2703 3159 3036 4650 3015 3363 3308 3569 4119 2804 4118 1855 3816 4703 2223 3543 1902 2154 3057 2662 2581 3684 3481 2044 3420 3521 3086 3067 2273 3795 2938 5360 4329 4105 2555 3085 2880 3082 2348 2741 3228 3028 3571 2203 4302 2654 3336 2920 4530 3057 5137 4463 3388 2730 3316 3882 2111 2064 2433 2679 2284 2584 2032 3216 2850 3374 2377 3250 2573 2305 3221 1909 2854 1535 2466 2210 3159 2269 1668 1853 1948 4388 2300 2528 2886 3349 3211 3415 2816 3310 2934 1701 3683 1770 3813 2180 2241 1896 3394 1866 1999 2356 3813 3311 2598 1633 2724 3438 3050 2375 1882 2478 2444 1946 2275 3056 4255 2915 2670 3008 3004 3355 3085 2361 3487 3162 2081 1849 2717 2890 2979 2758 2729 2085 1951 3256 2399 1935 3669 1935 3596 3987 3103 3467 3543 3123 3596 2964 3622 2748 3280 2914 2441 3187 3247 3468 2652 2701 behenic acid 142 243 108 280 100 106 94 203 335 247 419 278 336 567 344 384 176 182 111 256 47 281 201 308 410 304 329 189 150 229 189 125 316 189 329 215 425 58 278 261 346 92 72 106 332 453 263 252 208 87 85 186 97 156 404 325 83 391 478 127 94 203 200 79 94 192 286 204 440 300 269 189 164 230 312 294 149 226 234 72 609 291 195 307 148 96 139 118 67 523 471 153 551 335 118 135 874 402 484 556 717 416 504 295 409 380 305 172 259 230 141 429 157 356 410 189 273 277 401 129 26 187 243 57 156 215 499 332 496 257 165 129 78 245 140 202 280 249 424 304 359 442 263 301 154 519 412 334 516 361 210 384 106 201 131 90 78 46 142 95 257 446 71 220 159 137 80 167 161 139 87 123 112 122 163 123 150 112 187 229 103 azelaic acid 60 58 75 146 107 52 37 106 106 77 57 78 110 67 85 133 170 202 60 131 111 96 78 101 56 94 123 77 106 111 166 200 72 75 48 71 131 48 107 85 237 106 54 69 137 77 105 138 129 58 94 121 99 101 197 119 156 119 103 127 62 119 114 55 84 97 77 86 89 50 62 183 112 22 83 111 148 192 123 100 56 71 54 341 75 171 88 358 308 377 226 268 128 136 87 155 2035 292 61 2701 242 271 232 1573 617 411 263 210 522 279 173 264 257 381 264 310 78 103 5969 128 46 181 53 263 213 214 303 247 573 147 229 276 183 192 169 122 218 253 192 81 485 574 227 62 205 173 845 206 180 42 69 284 182 83 273 166 1307 1229 543 602 107 138 194 121 69 49 59 87 75 96 47 76 103 93 34 91 129 86 58 102 14 aspartic acid 588 735 663 1107 6427 2417 805 514 450 674 767 658 770 769 652 443 797 824 946 989 352 688 1332 744 1026 383 775 793 341 334 990 498 814 821 253 394 2703 952 784 743 2742 322 709 556 818 660 652 603 1203 879 1055 380 1336 508 391 397 1701 824 471 645 880 944 384 359 1254 455 1062 696 852 908 642 855 561 287 421 237 725 861 937 892 691 1222 676 1825 3177 2941 2783 2380 3494 5257 2325 3144 1729 3332 2812 2707 4088 4137 2934 6399 5474 4561 3012 4322 6445 1901 2270 1396 4540 2098 1694 2211 1439 3517 3059 4784 914 1399 7252 2973 665 1850 2147 3479 4426 1620 3969 2436 6044 1920 1761 2153 2126 1676 2547 3658 2873 2868 2209 1627 8931 6721 3481 2067 3907 1514 4990 4707 2420 3681 1559 2196 1682 1478 2556 1118 5752 4483 3020 5080 2003 1851 1819 658 1054 726 535 661 685 709 774 707 578 741 672 794 738 802 687 716 699 asparagine 2194 1837 1223 1416 5501 5409 3114 4050 3580 3207 3372 2686 2392 2236 1287 2071 2108 943 1240 2134 1275 2486 2677 1879 4095 4144 3000 2693 3376 2990 2598 1976 2229 1636 1505 1671 1462 1084 1889 735 3085 1322 3432 1765 3440 3731 1305 3844 2490 2614 2203 4068 2787 1087 2245 2294 2752 1927 1795 1794 2370 1852 1076 1403 2570 1585 2993 1905 3715 2444 3272 1918 2806 2270 1658 1755 1455 1745 1701 1393 2835 1531 1930 2934 3150 4686 4661 5804 5569 3199 3171 3571 3311 3293 2784 2206 3573 4350 3851 4055 4540 2989 4106 2878 4822 4201 3778 3663 3077 3033 4225 3358 3110 2594 2966 3145 1700 2593 3446 3654 1341 2748 2837 2539 3334 2574 3491 3555 3870 3016 2234 4645 4289 1341 2767 2748 4003 3025 3158 2096 3299 5040 3730 2424 3221 2758 4225 2737 4174 3897 3875 2288 3676 2703 3439 2466 3422 3108 3082 3195 4109 3363 3754 1482 1738 2071 1477 1409 1990 2235 2742 3409 1306 2348 3114 2068 2195 2770 1913 2049 1555 arachidonic acid 399 607 227 465 983 389 505 409 549 550 584 552 574 434 424 463 536 1091 648 484 719 420 557 768 622 599 793 1175 499 856 615 480 408 687 270 706 1118 364 496 407 555 408 430 474 527 543 541 475 528 1035 727 205 435 282 683 805 353 638 788 644 455 300 420 391 976 955 334 898 542 580 352 359 385 532 318 414 409 1467 421 512 358 495 258 318 1055 633 1034 355 622 685 412 438 480 529 847 1067 621 472 434 1291 721 922 419 380 928 596 579 511 988 997 655 704 519 582 547 1024 269 630 2110 746 562 413 306 639 411 811 699 396 819 650 463 300 305 297 557 855 422 730 747 741 784 565 539 415 1165 704 597 837 695 334 276 331 375 733 424 765 639 1230 956 583 290 746 275 4743 4288 4552 5449 5522 4852 5294 5216 6226 4401 5602 4575 4107 4591 5271 6178 5111 4923 arachidic acid 2505 1492 1561 1971 3070 854 1062 2288 4993 4813 3002 1439 1487 2122 1619 1416 2270 2824 2201 898 1241 1829 2307 1409 3845 1738 1975 2312 1039 1692 2691 1411 1423 1705 2149 1906 2108 963 1680 2906 697 5175 1887 2076 1624 1158 1969 4710 2418 2087 2304 2625 1892 1699 2781 1870 2010 2407 2092 2518 1822 1659 1649 1754 2527 1250 2569 2525 2504 1883 2097 1821 923 2867 2767 2768 2171 2120 1277 444 798 1767 854 1008 1013 1171 1058 814 1308 803 984 1416 799 911 1256 1676 699 685 731 1092 755 711 684 595 806 766 761 728 2491 583 1040 933 581 847 761 1030 523 806 653 1093 2025 716 577 903 917 717 879 1000 559 1267 1836 1077 1063 556 966 587 756 823 1237 2125 952 578 913 651 991 699 670 1195 832 698 537 859 1182 1515 1052 1241 737 598 1024 522 1159 1297 823 1683 1732 1789 2021 1733 1957 447 1775 3497 1737 3433 3652 946 1343 2690 1769 2425 2191 arabitol 61 208 238 155 222 144 130 240 130 127 50 145 163 139 57 102 223 90 114 109 101 114 187 48 60 21 329 179 193 114 197 199 35 162 89 311 150 108 70 82 156 86 144 82 1156 269 212 150 142 61 252 137 105 65 218 305 138 166 194 145 173 79 125 218 163 184 128 158 129 133 170 198 108 222 272 148 67 175 223 99 78 129 121 44 129 174 181 147 142 137 122 145 45 132 95 97 79 77 230 134 99 80 54 242 145 118 179 153 169 70 234 185 219 236 135 200 65 214 190 131 104 151 178 18 799 174 237 189 203 148 203 116 69 126 240 150 183 181 170 73 68 92 265 214 98 204 66 180 144 144 111 86 124 84 232 103 69 164 171 109 52 119 160 56 101 130 139 126 110 144 160 144 134 67 100 87 130 179 128 31 94 arabinose 181 191 208 229 225 136 271 430 279 174 244 224 300 248 294 239 299 268 231 141 245 135 326 271 205 265 244 388 355 209 255 284 244 504 285 314 1263 240 251 219 144 302 287 188 841 364 357 488 392 126 265 258 198 93 416 297 103 122 241 80 205 266 396 327 297 544 227 220 150 233 300 233 245 308 415 340 197 308 224 298 194 200 247 169 252 248 272 172 172 436 237 239 97 228 213 231 194 239 182 254 179 159 183 268 242 105 148 200 201 429 380 276 44 111 266 245 171 228 205 231 95 298 219 175 624 267 280 344 223 181 461 181 241 169 276 402 92 165 229 129 255 214 396 315 262 262 151 172 332 206 173 142 163 237 390 178 176 133 239 242 157 79 126 224 257 289 283 264 171 282 294 218 257 137 256 193 258 255 298 265 179 aminomalonic acid 751 1061 881 626 1155 1431 1622 655 583 906 555 1372 696 490 1111 1388 1724 1894 1816 1333 844 1294 1050 1992 1625 617 1140 801 1599 1681 1038 1104 759 736 1593 1142 903 776 1192 888 1096 1475 451 1880 780 677 1699 1185 1093 776 1452 2509 1674 326 1145 2391 1288 1703 2068 1758 1565 1617 1442 1230 1541 1730 1171 1467 1131 1288 2800 783 1538 1282 1438 2374 976 1374 1051 2070 1281 1355 1571 591 812 619 921 694 1044 477 403 629 516 933 578 291 678 685 1341 1320 1036 489 441 547 1157 620 442 607 956 507 1387 1172 446 534 625 680 459 645 798 493 1858 511 431 1246 483 698 812 832 1076 387 457 1292 610 300 494 1298 851 768 970 553 1040 1131 1325 720 936 795 815 783 691 890 1366 404 531 877 814 1062 883 1472 1246 1290 587 855 853 1894 1751 1450 1904 1839 1630 1783 1337 745 1421 1303 358 1381 1370 1215 1894 1715 1801 alpha ketoglutaric acid 277 472 306 344 387 455 383 433 304 396 386 325 248 376 419 205 495 406 295 445 503 453 361 323 430 344 448 442 298 433 466 632 201 920 251 623 381 2282 448 292 143 330 614 384 790 295 342 572 550 396 341 295 473 352 448 439 311 315 342 308 292 543 343 332 407 466 860 456 403 620 485 477 505 491 394 542 583 565 453 734 322 219 359 147 239 131 136 100 283 196 212 289 110 136 227 228 213 176 305 130 229 228 312 156 107 291 81 148 166 266 92 128 162 403 202 400 55 99 1147 225 376 177 321 148 6 261 130 243 292 164 99 124 96 229 46 144 211 316 107 134 388 86 111 220 306 154 388 199 189 136 169 208 235 207 88 107 58 170 137 119 87 112 256 308 361 264 287 282 247 263 289 242 249 343 199 273 280 337 316 275 264 allantoic acid 55 55 72 117 195 70 47 124 51 137 117 99 53 53 78 54 56 87 69 162 72 18 47 80 60 79 83 87 83 51 46 100 85 49 53 51 110 41 46 47 73 89 127 99 86 160 61 39 65 55 77 129 61 138 84 86 101 123 58 59 62 36 76 94 93 77 37 53 48 105 60 111 34 191 68 121 68 30 78 54 48 38 60 41 65 102 72 69 50 70 55 109 56 194 43 54 42 112 31 57 134 69 72 37 53 111 72 47 97 53 50 77 27 64 87 93 151 65 25 31 41 54 92 37 53 102 112 79 27 61 46 148 78 159 50 38 38 41 54 134 152 75 66 48 62 43 49 68 74 32 69 33 79 94 80 67 43 54 117 45 48 74 24 60 62 98 53 77 86 50 189 55 46 109 84 158 37 28 62 77 45 alanine 119173 111089 117095 72672 96672 120552 118700 261047 199802 129385 153123 108193 65429 99596 82350 154421 195335 113187 86213 132608 149561 177757 124400 154381 150131 145288 136903 122300 146729 107152 177012 160738 84160 103696 119883 91523 129636 89789 129568 91428 143824 69985 199806 116155 98926 127816 84624 115448 174207 183623 158845 134565 144898 60031 125885 132589 160494 145951 94689 122728 114079 153235 69662 122207 92882 117038 170275 151288 174789 149640 150197 123141 128273 103917 105558 119730 169467 130052 109059 140905 119055 150507 170945 137635 116944 102646 105887 130617 185433 192356 216244 142751 119464 127773 77027 111089 111608 181026 201737 147268 154176 156395 167896 117812 162857 183448 147613 133098 141512 134982 181032 110870 203153 184945 87229 114536 118712 91209 137629 148935 106947 159395 182017 121861 80368 140651 120327 108958 163126 194553 123644 161056 152508 64087 121529 119752 145417 167686 116770 156330 140777 183654 114024 119975 81182 116562 134274 122420 140218 188126 168719 95414 127198 101905 99732 103125 184087 148061 143475 155539 120491 179051 181047 81518 125754 118260 108105 117930 101075 108413 103605 113744 92283 115165 111990 84731 91749 105189 95291 95559 96465 adipic acid 349 288 224 399 335 233 241 278 275 570 218 209 411 189 383 208 254 657 267 1262 164 250 393 219 214 589 175 832 290 288 1229 320 243 974 99 922 463 353 498 1913 277 182 196 236 2018 153 1056 1190 1159 697 774 1001 213 566 317 1081 1027 529 198 1590 602 142 783 753 284 266 505 821 193 1179 281 582 562 335 295 233 208 518 455 192 161 159 172 250 197 256 350 281 308 282 204 528 121 259 383 628 404 179 198 391 260 181 138 307 451 186 223 185 411 296 158 344 388 309 110 252 109 174 462 185 954 216 103 240 405 102 218 184 203 600 261 286 199 130 229 407 181 364 196 392 306 287 167 156 350 193 188 176 222 145 197 145 250 271 382 225 232 384 418 216 188 308 249 573 578 425 521 490 492 486 363 523 421 533 450 451 424 565 542 516 427 adenosine-5-phosphate 75 116 255 51 662 672 750 382 82 204 361 194 998 175 192 95 296 484 535 513 289 193 594 513 289 137 432 588 290 129 66 135 520 409 65 233 1680 1085 413 355 54 104 205 507 361 200 257 154 1417 395 848 77 358 74 501 136 1237 1253 116 195 220 402 255 312 993 140 370 611 558 307 149 111 321 70 137 150 291 81 68 99 109 453 250 77 39 1092 1262 758 1111 129 42 62 46 75 58 53 27 54 67 77 86 36 31 506 39 49 84 46 43 77 66 58 65 83 75 90 68 82 34 72 203 84 72 32 9025 81 45 73 26 67 72 99 39 52 72 54 42 35 71 63 72 32 29 56 63 70 35 57 50 36 31 74 61 44 88 80 36 60 71 43 44 75 37 232 222 224 237 247 213 305 265 328 213 248 134 301 318 371 276 309 297 aconitic acid 201 165 63 89 422 148 184 158 204 199 228 73 133 181 224 115 46 104 74 143 75 124 175 280 225 94 143 269 168 59 193 96 59 203 106 195 162 113 187 28 62 41 241 170 890 137 155 241 261 289 235 155 50 152 100 134 51 228 156 87 162 66 75 168 177 211 183 249 61 169 234 98 164 127 79 84 136 165 123 104 121 63 54 285 63 142 146 107 162 96 37 95 73 98 42 61 133 91 96 46 73 78 49 34 87 54 88 55 95 93 54 51 31 86 79 108 46 81 34 46 95 89 140 87 443 53 46 19 38 50 115 74 52 63 49 110 57 103 45 54 7 62 96 81 65 100 81 72 61 33 172 99 37 58 95 83 46 54 102 95 30 130 72 203 182 173 228 214 213 255 213 279 152 222 244 164 207 190 165 169 143 acetophenone NIST 1021 1022 412 678 3801 4335 6034 702 1218 1632 1091 802 887 985 817 1148 1297 1559 1017 1540 941 1750 540 1213 403 707 756 822 912 686 1193 1904 748 1055 371 810 1537 553 745 1155 1175 1529 450 803 578 568 344 1031 686 467 553 617 615 639 971 1423 638 685 794 1103 1032 494 612 650 590 936 489 564 407 252 591 842 463 588 411 986 920 466 1382 833 405 518 532 928 574 1605 272 373 401 800 1359 1268 725 773 1112 1146 1090 1248 1109 1715 1462 1003 853 394 1157 828 511 465 1009 753 607 600 1222 1032 412 802 628 538 574 864 950 1366 522 162 677 614 914 625 557 683 752 492 407 435 519 752 558 579 709 1502 518 482 864 321 694 605 397 352 462 296 353 472 506 775 587 695 473 1093 2186 862 642 713 505 482 641 649 338 865 584 366 596 612 671 500 448 277 452 626 214 352 575 6-deoxyglucitol NIST 2340 1037 781 794 1528 1042 767 465 560 996 538 1831 458 396 726 683 492 1051 687 371 508 545 1754 520 2538 1654 1157 2019 956 2019 2915 746 2448 967 392 1115 2813 481 792 743 468 664 742 1337 1354 617 1473 2260 2411 1500 1515 1746 2062 671 2341 4414 1472 616 1175 1552 1880 603 1459 1736 2039 2715 966 1214 1133 2835 1315 3189 1151 1367 1818 1158 881 1728 2419 1212 1238 1871 866 1916 1052 1099 1113 746 1026 595 650 562 391 1879 979 2324 375 805 1140 1173 885 407 437 1508 947 1670 2315 786 948 721 865 598 843 1670 1266 1167 546 815 909 1561 590 2131 1293 1420 2150 920 1717 1216 1269 2656 1389 1699 1373 679 2048 1616 1568 1354 1327 2263 2338 794 1505 697 1038 888 901 1231 1234 1998 2511 1581 4771 2551 2723 2095 769 1418 1964 935 1042 1066 924 2241 1959 1931 1413 1436 1250 2325 2412 2413 1344 1388 1134 1780 2015 2207 1661 1604 1496 5-methoxytryptamine 131 103 209 250 230 120 45 220 99 212 383 174 962 78 221 94 86 606 340 482 33 83 729 65 361 96 366 551 302 157 38 95 491 145 41 172 1080 285 371 95 834 164 72 78 275 121 183 103 387 66 705 83 136 83 614 66 1198 980 63 84 274 83 181 297 594 80 67 532 418 295 195 80 293 74 178 228 288 78 136 32 54 457 473 247 408 389 304 159 396 197 431 453 281 443 810 49 246 573 38 489 385 35 56 552 29 428 473 277 156 459 376 261 317 79 617 101 294 184 132 324 208 207 36 56 292 166 586 393 157 90 537 194 75 216 45 665 392 587 163 142 433 160 376 462 598 505 58 703 319 137 550 457 431 562 506 286 33 119 232 47 274 488 832 185 395 170 151 146 211 187 192 368 229 435 468 292 360 293 179 137 204 5-hydroxynorvaline NIST 225 352 323 372 309 687 105 350 206 167 126 201 165 98 102 154 159 78 322 146 126 176 1103 253 116 94 409 184 408 238 115 271 307 222 141 334 83 142 598 113 99 92 127 252 149 216 183 306 65 139 136 464 145 146 384 346 116 410 305 196 46 449 336 71 121 72 153 75 208 216 546 186 258 213 330 547 209 316 350 151 134 386 237 147 237 80 107 522 58 146 127 178 72 234 74 131 187 168 152 175 121 134 127 908 296 197 66 434 214 175 403 251 139 187 155 232 130 321 131 674 103 368 74 201 197 202 238 237 124 106 106 385 133 96 70 253 139 315 212 142 128 415 352 357 72 134 71 96 127 196 330 212 261 141 321 470 41 376 451 189 163 442 78 193 171 226 31 167 166 215 291 179 148 206 173 242 199 287 23 254 218 5-aminovaleric acid lactame 73 669 175 199 240 274 173 209 260 266 472 321 311 112 57 52 185 102 415 254 88 345 301 46 343 200 486 598 457 480 124 224 405 626 69 86 102 81 157 45 58 79 33 461 338 279 41 736 222 481 310 250 111 479 519 919 360 399 118 231 162 110 1600 47 33 582 42 94 68 98 255 68 168 493 151 78 56 333 489 60 127 113 42 56 112 456 185 264 633 459 254 304 388 393 405 117 44 38 250 83 93 37 64 322 505 450 55 70 71 76 125 104 78 151 357 498 78 493 111 27 136 128 76 30 664 445 479 360 76 163 69 84 103 311 125 669 300 324 81 280 157 301 1300 95 68 423 77 59 73 90 102 37 145 107 90 90 47 259 195 138 47 123 71 364 324 263 77 46 332 82 331 42 289 44 206 129 358 377 55 138 247 4-hydroxyproline 2426 3054 2943 2375 212 101 107 4668 3003 1569 2134 1284 2971 2713 2515 3010 2600 3625 2601 2620 2502 2710 5213 3410 2728 1878 1535 2526 2002 2174 1985 2051 2307 2654 645 1719 3257 3428 1599 2611 2331 1587 2496 1295 6458 1804 2455 2345 2373 2489 2618 2781 1592 1066 3886 1674 3228 2221 2262 1233 2856 3480 3145 2599 3535 2691 3873 3365 2045 3153 1403 2124 2377 3378 3041 3329 3476 3289 3115 3784 2850 3315 3256 3119 3497 77 2970 2350 122 4450 3040 3940 3265 1736 3188 2659 2995 3765 3102 3595 3141 1726 3177 4814 3786 3087 1452 1596 1738 1554 2272 3100 1620 2661 2466 3179 1613 1177 2720 1263 1273 3614 2326 3002 5347 2144 1943 2293 3444 2626 2378 2413 2343 1094 658 3252 3507 2856 2893 2561 1828 4266 4607 2839 3593 3701 3547 3409 3011 3777 3133 3094 3142 3261 3986 2528 1794 2895 4135 4297 2800 3677 3920 3363 3696 3666 3731 3600 3411 3554 1572 3860 3284 3707 3505 3057 3370 3623 3801 3289 3359 4-hydroxyphenylacetic acid 80 88 95 159 202 64 81 74 65 70 42 106 62 56 47 121 73 68 59 48 58 60 207 49 54 49 134 23 51 103 103 63 662 51 21 29 86 52 49 44 71 70 36 68 1272 81 37 126 59 62 41 32 107 84 100 111 49 90 63 105 43 67 83 35 37 66 31 54 43 98 32 95 43 70 68 85 53 51 77 45 59 73 49 107 48 87 123 45 197 107 61 97 56 97 49 68 33 104 61 57 85 43 27 167 44 74 84 51 101 55 69 57 111 51 749 57 66 83 27 24 62 71 39 16 1003 124 80 90 31 84 126 109 42 52 45 84 35 40 71 94 76 64 50 39 123 72 33 41 53 59 43 49 66 93 52 74 32 69 58 54 75 47 57 36 48 65 40 83 48 35 42 58 37 92 56 103 55 69 14 44 28 3-phosphoglycerate 104 156 108 264 377 136 133 239 144 208 284 101 194 104 316 106 215 315 79 150 1082 130 327 447 133 65 179 265 279 134 147 527 126 167 295 197 251 853 268 225 77 137 178 246 424 98 265 143 451 165 327 61 306 81 218 171 968 426 165 348 201 409 207 119 119 149 303 268 144 115 164 242 161 120 168 182 364 244 174 161 64 180 200 32 75 70 56 54 33 376 51 105 43 46 51 186 109 45 83 107 73 1032 61 60 74 87 71 55 110 76 54 70 44 522 61 78 328 53 118 208 72 60 530 479 44 69 54 53 32 92 106 95 26 44 388 83 48 53 34 359 90 85 65 36 42 50 53 60 48 61 47 66 48 28 56 80 842 93 95 44 62 77 450 197 155 131 119 137 150 121 170 64 151 148 162 96 88 101 142 104 167 3-hydroxybutanoic acid 1753 8701 1421 6671 31862 571 4610 1260 976 607 15326 1867 140127 1796 4324 713 1058 7079 4457 1316 5513 927 3895 10885 4178 3726 8826 66756 3918 13513 1936 4055 1999 11639 1616 12472 3645 2982 24657 4293 5309 5472 5484 5328 195 3466 14706 21270 5618 15948 2022 1178 2164 9082 4714 40051 2972 34267 9741 5313 7876 1013 2920 3723 48781 6881 3551 7908 3321 1691 1285 5374 1836 12236 1579 8426 16250 17068 18661 1846 6501 2028 1051 1418 10208 7033 33805 202 5972 491 981 737 11946 1901 140224 2420 4409 463 1002 6672 1079 4661 1528 3598 9420 4913 3158 7599 8258 56779 3521 14764 1760 4517 1270 10709 1278 10552 5282 26157 4599 8807 5236 5773 413 7629 14481 18313 4426 15848 1902 1181 1494 8135 3961 38844 2715 33147 9421 5874 7095 806 3884 3179 54191 2498 2972 7656 3225 1809 1274 4637 1762 11566 1466 7122 13723 22919 24113 1715 6595 1737 629 7673 7447 7101 7656 8663 7086 8396 6770 9509 5865 7182 6976 5669 5658 6569 8359 6380 6788 3-aminoisobutyric acid 35 487 256 349 225 118 130 442 271 516 307 396 342 323 580 835 1001 1020 1112 673 599 630 356 1173 488 143 222 98 271 315 177 166 285 226 435 271 114 195 327 496 609 454 105 536 208 152 613 338 398 277 537 850 571 88 314 853 515 646 822 160 53 693 601 72 726 657 528 682 530 594 1186 358 717 636 854 1171 342 780 566 1088 716 667 566 66 300 304 108 455 87 200 193 277 281 259 296 130 352 393 680 682 622 310 226 324 563 143 152 133 191 214 280 278 225 171 160 225 87 346 297 236 1002 170 96 131 184 213 279 284 286 131 137 325 206 86 68 529 313 270 345 115 467 484 852 389 381 300 328 350 325 425 666 244 356 491 474 559 17 774 587 651 261 431 37 918 703 554 57 481 428 348 287 161 853 733 182 562 462 48 35 909 975 2,3,5-trihydroxypyrazine NIST 83 74 119 159 188 41 61 103 69 74 67 65 52 73 66 82 81 141 119 59 44 44 41 68 74 98 80 43 61 67 44 51 111 68 17 62 134 36 117 90 73 18 26 89 58 125 86 58 79 55 125 57 81 72 61 142 61 99 79 98 53 104 114 49 62 98 45 24 41 70 72 47 89 77 143 81 71 36 117 72 77 44 44 52 50 101 88 31 74 59 60 92 40 53 62 58 50 113 97 51 82 44 41 46 63 78 46 37 102 48 53 102 55 88 76 68 58 84 32 45 100 78 36 34 31 58 39 37 31 80 59 75 61 39 41 99 36 55 31 152 90 66 61 27 56 81 34 78 25 75 49 41 51 49 52 86 51 57 104 48 26 54 98 69 80 30 119 55 86 75 47 39 88 37 53 66 27 76 74 165 89 2,3-dihydroxybutanoic acid NIST 127 180 164 276 192 84 108 268 78 121 133 186 123 84 72 148 75 92 108 144 133 126 137 90 154 78 173 145 91 91 138 198 185 84 62 238 138 133 136 71 66 51 126 91 253 179 130 123 154 164 152 141 219 46 246 165 124 147 100 135 67 134 115 169 176 202 155 124 166 130 91 186 166 79 162 285 77 63 178 51 108 134 120 133 85 102 190 83 49 117 123 184 165 167 68 189 28 68 110 74 157 75 112 241 145 155 95 105 238 190 177 105 230 163 121 128 76 192 130 169 164 128 112 22 273 219 129 113 115 206 263 96 193 87 88 56 118 66 191 146 62 44 124 137 179 197 121 148 160 93 126 77 190 181 122 79 74 169 159 84 75 101 46 170 106 88 47 126 115 104 106 78 146 86 83 188 100 126 89 145 102 2-oxogluconic acid NIST 85 79 122 64 212 75 70 87 55 48 25 127 55 71 63 140 82 87 87 46 159 56 92 46 83 78 82 51 83 62 156 120 65 42 20 67 83 28 36 50 71 84 42 61 292 43 56 85 56 93 84 73 65 50 103 86 55 121 33 91 34 19 64 87 115 128 33 47 48 126 68 63 63 75 59 47 52 146 77 120 57 49 46 30 55 102 119 73 102 73 147 105 42 92 43 566 79 203 146 72 104 139 72 64 38 80 34 70 85 92 58 42 169 151 41 103 64 91 39 48 63 93 35 64 295 81 107 112 62 123 136 113 57 46 75 43 53 43 75 190 44 89 72 32 78 110 54 115 92 90 110 61 67 108 78 98 58 258 273 171 111 87 45 32 33 79 27 55 20 42 43 50 27 67 48 77 73 69 36 47 36 2-ketoisocaproic acid 4729 5278 3158 3080 4322 3986 3751 1197 2757 2559 5905 3667 3965 4040 4615 3414 3152 3429 2267 3754 2846 3585 2493 2002 6683 4704 3868 5553 3979 3397 3829 5437 2899 5318 2275 2851 5378 3415 4266 2414 3586 2269 4712 3542 1096 3583 1821 5342 5913 3798 3103 2504 4359 3097 5330 4634 5421 3999 3862 4167 3457 3139 3857 3006 4909 2720 5638 4076 5702 3973 2849 5121 4417 5023 3541 2408 3345 3064 3328 2959 5663 2672 2863 3443 3641 3027 3743 2529 3864 749 1930 1903 3686 3239 3577 3483 3508 2512 1634 2393 2967 2130 2628 2395 1662 6142 1882 2200 3308 4497 2216 2952 3188 5381 2882 4635 1445 2152 3215 4096 4034 2868 4444 2921 1006 2744 1299 4127 3470 4107 2081 1390 2514 2869 1788 3087 4666 3765 3211 3344 4067 1464 4385 2764 4248 2057 3394 2201 4451 3056 2487 3564 3637 3190 1503 1774 2222 1774 3282 1301 4151 2508 2795 3465 3581 3510 3595 3539 3386 3648 3011 3948 2478 3021 2669 2182 2652 3448 3673 2683 3089 2-hydroxyvaleric acid 701 1242 1051 886 25615 28119 22779 1147 729 993 1270 748 1089 818 475 902 729 748 564 992 973 889 669 481 716 1340 915 1662 1166 965 767 969 762 1208 337 1108 1871 851 597 862 544 303 1006 670 4312 816 807 1232 1559 449 665 448 819 808 788 1596 673 1172 715 391 994 946 371 632 822 508 1077 878 583 1024 1109 1502 743 1309 691 610 681 788 1110 901 753 745 624 1148 964 822 2555 551 956 593 1055 914 1258 977 731 917 451 773 837 652 889 842 591 596 709 904 641 672 822 1461 846 887 843 819 985 1407 155 1001 869 773 467 385 1062 174 3179 881 1363 1373 1447 528 770 732 577 497 277 779 1187 1450 1182 513 1036 688 717 494 881 615 735 713 651 635 530 136 711 869 946 777 199 746 1016 792 410 910 336 1268 1336 1201 1222 1325 1317 1378 1258 1488 879 1031 1064 803 1088 1195 1252 1084 1009 2-hydroxyhippuric acid 66 89 59 124 124 260 328 3580 43 66 84 97 52 27 65 51 62 41 70 109 675 44 638 62 59 82 47 56 74 100 46 78 112 180 24 82 71 36 111 79 53 35 31 66 14859 81 43 135 117 71 48 109 284 68 90 161 74 44 58 107 613 54 149 59 70 70 91 328 52 88 129 51 38 73 37 53 34 63 33 293 60 50 33 33 46 81 100 183 276 2320 79 68 70 62 53 33 42 92 83 32 75 555 60 695 82 92 55 62 103 53 141 57 32 51 65 80 40 67 30 87 50 39 64 56 6454 59 49 61 67 71 90 89 110 31 53 64 50 49 107 79 24 26 148 133 42 113 25 257 46 42 101 64 58 56 46 55 46 53 100 224 44 42 90 241 158 188 225 196 191 178 184 266 163 196 129 237 174 212 256 159 276 2-hydroxyglutaric acid 144 224 261 229 285 274 162 434 265 284 311 246 271 222 272 160 344 369 209 366 221 295 271 305 268 144 359 279 1100 322 263 232 162 683 197 373 360 555 376 286 434 144 224 233 1206 190 220 465 480 219 193 182 257 180 301 356 399 459 203 221 308 360 659 277 353 202 383 291 258 231 299 233 407 427 195 406 291 386 237 171 149 479 236 608 470 336 128 474 501 249 243 411 279 221 212 298 400 351 329 652 357 302 311 686 326 449 456 273 349 351 880 676 366 439 212 1029 271 461 1420 596 169 615 279 341 870 323 411 690 498 297 255 360 319 282 389 548 456 437 332 231 416 887 922 177 332 552 603 504 303 227 421 321 499 236 652 310 804 937 757 822 311 438 339 408 271 396 357 518 342 493 425 367 512 407 321 348 363 529 411 350 372 2-hydroxybutanoic acid 8132 14984 8760 8135 20035 6764 8005 2707 4570 2199 20206 8126 36036 17155 10094 2563 6652 9137 8375 7994 12361 23558 3851 7498 17215 16955 11669 28966 7416 14015 8126 12814 12855 33639 5684 17539 18304 23406 11113 9221 18292 4647 15133 12371 1408 9878 10767 49358 21942 13018 9955 4749 12819 19286 11960 13395 15111 15091 15042 11217 13467 11139 11931 9642 28335 13839 14418 11317 18623 9211 4130 19290 9568 15073 4387 7782 16404 16108 18102 7733 14664 6096 6312 8252 17253 10101 22078 6598 12633 2191 4847 1914 16234 9327 37582 17926 11552 3303 6828 9031 8929 12146 22654 4401 10046 20387 16595 10429 18477 28093 9437 15855 9259 15472 12892 33048 4939 18536 27830 15900 13598 11187 15952 13044 2511 17589 12561 46948 19203 13834 9310 3743 12346 19566 10098 11557 14873 18476 16276 14176 24615 4325 19481 9659 31825 8767 12690 11113 17591 12824 4800 18579 10264 17062 4101 6907 17802 18331 26246 7850 14178 7478 7154 11444 11282 11066 10321 12755 10546 12002 10004 13613 9550 12265 9762 7273 8693 10838 12731 9080 9578 deoxytetronic acid NIST 458 732 548 2077 1017 646 8551 1114 558 531 1845 552 2675 1281 494 392 397 418 449 559 928 2148 657 418 1705 398 1316 1705 1122 1206 985 995 414 779 289 2673 1957 1813 1429 424 419 573 3203 610 2045 932 1002 2031 957 534 1406 416 1435 1009 1892 618 850 3156 1007 538 1454 1401 972 984 1314 1611 703 571 1686 1093 514 825 655 1898 1140 561 821 1075 835 438 442 1039 481 370 642 2167 11038 710 852 809 650 487 1514 734 1990 949 510 357 400 406 510 876 1759 752 557 1950 364 1330 803 1151 1438 1046 869 893 456 752 229 2461 2688 1623 477 689 2268 2209 1465 1416 1056 1739 637 764 1199 330 713 939 2372 739 658 3122 804 838 1322 1515 1174 897 1319 775 518 418 1592 1143 671 735 766 1548 1018 413 694 1207 1185 536 252 1023 2735 964 1192 831 707 921 837 951 864 1036 706 1113 782 806 1075 1307 932 764 836 2-deoxytetronic acid 119 263 195 243 184 62 189 320 85 162 84 160 296 64 124 93 176 113 139 126 160 106 330 164 102 154 168 326 66 229 216 77 175 263 103 175 188 123 215 86 149 110 138 135 394 147 175 124 101 164 169 84 186 178 110 447 122 180 224 85 32 156 139 239 318 271 237 206 154 87 203 227 143 178 152 169 140 166 213 101 138 128 185 101 126 107 127 97 243 275 158 112 139 171 199 79 147 153 159 127 91 142 118 268 136 129 148 76 195 307 13 221 157 122 179 446 144 230 128 188 11 129 199 27 299 232 217 145 130 119 328 93 144 273 39 112 217 151 124 90 269 120 106 135 228 152 182 168 138 133 193 239 144 191 218 204 37 161 185 121 156 205 82 176 197 43 115 132 202 144 162 267 159 164 130 144 115 134 147 130 183 deoxythreittol NIST 715 1158 1606 1036 364 1232 157 1621 565 721 769 1040 536 858 524 926 1098 886 1389 801 978 1182 1620 1168 822 1575 1245 1181 1627 1113 1103 2517 33507 1462 1075 1626 1313 1573 1197 800 946 902 996 1032 4676 1520 1358 1262 1433 510 1699 985 1613 671 1910 1234 1703 1368 1437 824 184 1299 1021 1727 698 4691 926 897 1009 1690 1935 2748 1169 1500 2141 2088 674 1410 1369 872 922 1465 1206 593 1104 1144 940 1029 971 1122 468 1049 595 984 424 723 470 669 1059 643 489 664 715 1553 947 590 897 995 1177 740 1354 1112 1038 2717 704 1368 626 1963 1506 1181 948 997 956 899 3347 3868 1263 1115 1210 710 1266 811 1203 564 1479 1160 1111 1163 1365 697 938 844 1241 1709 770 966 749 747 897 1182 1668 2472 815 1126 1567 1807 117 1755 1270 647 683 1328 1204 1244 1394 1193 1259 1247 1152 1392 1637 1260 979 1290 1141 1124 1327 1350 82 1177 1128 2-deoxyerythritol 239 221 300 298 1364 852 884 461 449 432 266 402 149 138 161 146 572 159 201 272 296 208 313 285 177 280 359 226 1091 573 325 313 308 1354 110 1824 500 639 220 181 307 185 240 300 746 322 246 966 209 190 534 193 381 225 892 245 193 877 549 292 311 2446 4048 396 92 918 249 222 400 280 767 176 572 462 574 445 174 805 155 354 150 799 258 122 187 2747 1515 933 1121 398 542 307 160 403 253 252 98 286 465 166 344 259 117 155 217 237 179 296 610 238 969 446 339 324 190 822 150 1452 294 193 197 419 234 312 552 691 351 689 167 202 372 210 249 131 392 111 266 605 759 282 526 2737 4161 276 114 249 150 224 293 224 663 98 563 398 491 331 199 790 240 343 177 528 380 418 391 380 471 403 388 549 522 424 405 411 331 303 383 481 390 388 312 2-aminoadipic acid 49 92 108 90 160 55 73 104 76 127 158 63 160 42 44 86 109 63 109 65 128 115 67 68 85 189 63 74 48 92 101 107 107 59 31 91 96 149 94 48 109 65 95 48 167 115 81 92 72 101 50 57 94 70 125 152 117 110 50 143 117 69 50 82 80 46 190 58 148 43 109 201 141 124 89 104 110 28 126 81 151 53 76 7 121 44 74 47 98 105 29 18 110 39 227 98 31 80 69 22 55 113 74 72 85 195 170 79 60 70 24 81 108 86 27 48 40 82 28 151 72 86 76 57 166 57 69 91 46 65 57 83 230 20 74 66 40 47 135 50 107 61 98 77 57 102 169 82 47 148 98 101 87 132 63 100 79 41 174 103 130 109 74 70 80 98 80 84 121 34 74 85 95 93 111 86 87 15 68 50 67 1,5-anhydroglucitol 10168 14194 7203 10609 11910 10007 6372 14011 15828 12491 18140 13065 10442 597 5410 18008 13151 8623 4986 7564 5929 11908 9786 10449 12829 15736 21104 19338 6064 17793 3402 8245 1002 13141 145 19447 30607 8472 13202 6111 3961 13512 10358 6818 1291 12902 22302 19806 15864 8780 17352 16897 11450 461 20495 5563 18500 12229 10775 13127 20027 8141 8410 17149 9785 8185 16115 16221 16255 14441 10387 16075 11473 14486 23165 13585 13233 11675 13390 3175 4770 10386 13867 9457 15091 10023 11961 8520 8732 11363 14386 12069 13903 12324 11076 828 5309 16424 12214 7182 6911 5281 9749 8860 9408 12935 13051 16580 8321 16353 6375 16474 1947 11007 1065 12780 193 16349 8652 13092 3539 17839 9230 6268 819 14239 19522 16619 11269 8187 14240 17132 8749 168 15612 4672 17527 12619 10269 13298 6403 7949 10964 14279 9072 11180 14015 13235 13675 16085 10390 13752 9677 13320 17905 10541 11739 9964 16860 2758 3679 10456 12464 10766 10376 10156 11788 11368 10503 11169 9969 13130 8804 10604 9170 8065 9184 10177 9052 8787 9758 1-monostearin 65 43 43 49 82 39 59 69 43 118 40 142 47 44 41 77 27 57 61 58 29 58 31 92 85 75 124 59 97 87 58 68 84 51 36 92 90 35 66 46 89 61 33 29 55 41 55 68 53 57 41 56 70 69 66 161 64 63 46 95 58 49 16 181 420 88 31 42 48 64 43 71 76 78 89 102 38 32 75 27 35 71 57 28 51 31 65 54 21 35 39 59 47 49 50 55 61 65 73 95 57 51 25 51 61 76 82 29 296 97 93 56 128 55 55 59 31 32 68 65 38 37 42 45 73 30 70 44 22 62 59 86 61 46 47 78 49 82 52 98 71 169 221 126 413 62 48 12 110 96 138 105 156 231 148 73 42 47 117 72 105 133 45 134 142 164 170 205 52 193 167 191 137 149 152 117 175 181 232 168 135 1-monopalmitin 142 111 59 162 99 58 35 86 115 140 87 90 152 106 118 160 110 152 104 112 81 83 67 97 137 73 82 106 84 102 100 85 105 91 70 88 267 110 113 137 155 124 60 68 90 120 102 187 141 84 64 105 128 83 148 185 100 78 82 142 72 83 214 207 718 140 50 107 101 189 84 158 92 168 210 128 115 123 94 52 103 143 132 115 61 45 55 41 49 169 120 101 135 130 224 193 95 104 131 173 184 62 13 92 146 97 145 72 176 156 117 100 100 161 68 90 64 122 149 85 106 78 107 47 105 56 84 66 71 139 117 63 110 99 161 78 42 95 51 182 132 228 286 187 907 85 127 103 99 137 123 125 190 262 137 150 151 70 155 128 203 221 78 113 126 117 175 142 188 120 112 123 126 166 115 117 139 128 138 141 150 213253 39768 16739 17264 7487 798 11537 850 8062 8200 6452 14184 12891 14510 15395 29380 17174 11333 16189 8865 10069 11571 13602 9651 13795 15128 22940 18615 20005 14323 14759 18453 10756 14350 5664 10125 18029 28466 22630 16991 11355 15779 7397 9665 11556 12256 13297 16603 13869 22335 13414 16612 13287 38697 5394 23618 12989 12118 8785 9865 11626 14933 8275 13819 1270 16149 8170 44520 21755 30685 14003 8093 33205 23548 19905 34794 7069 12146 7604 6961 10744 28879 15216 16025 18697 15853 15089 995 12796 643 5834 5206 4970 12013 10053 25900 14072 11833 12287 6956 13066 15106 8622 14532 9341 10471 16973 19732 9658 17834 8282 10096 14388 16552 8729 13947 5209 5479 12475 18673 19662 12810 6907 5202 168 4964 5565 12000 7622 14620 8761 17621 7931 19970 3816 742 7823 7932 8583 6048 2107 10295 13177 27146 9908 28792 11880 38519 24697 30461 11204 10372 37506 18153 17744 33054 3814 1197 9155 11341 8128 21727 17636 765 24902 11617 10109 631 19301 12536 17260 10365 15853 13213 21519 10639 6404 10147 16849 24002 6441 10280 437792 16356 15846 5990 7167 181 102 81 4442 9802 19366 6750 12200 3715 15350 161331 16981 4054 39970 3662 20547 107155 143522 6744 34133 235194 33380 45351 13767 20583 46039 16363 12738 12458 26082 45741 8769 12404 78 5713 8696 2391 321394 23729 8817 8287 9634 13907 9716 10685 16648 10461 6390 4889 17563 18715 5379 7168 5428 8170 5053 17290 23009 6638 25908 6027 9830 6496 8142 8336 5692 7750 11793 15696 8430 4724 8261 2659 6372 7700 2917 8337 6342 6503 13284 8781 84 78 90 62 3007 5091 4116 2419 18814 2449 6023 3297 3338 1936 2153 2538 2099 3268 7496 1863 43727 7837 20060 13565 17714 9846 5329 19661 9313 15551 13548 9975 11667 25070 7764 2078 16184 7778 19354 10585 12410 4788 7593 6370 6700 24237 2802 3992 22111 10995 7299 3954 5800 17696 10434 5555 4913 21203 15145 15586 4406 2543 7705 13394 14584 14168 3503 7490 50255 5979 22292 5172 4281 27478 8490 8479 4870 4316 16441 15482 15248 27233 26868 24873 32095 23669 37337 14296 17359 15750 9319 10416 11854 12388 10128 10156 623186 33248 14288 15317 7287 604 391 365 9765 5368 8175 16743 10900 17739 18843 24507 14746 9227 13579 10428 12274 13867 16384 8092 11781 12418 18868 15910 16694 11960 12116 15000 13027 12338 7164 8442 15196 23701 19136 14499 13714 18406 5179 8349 8103 5738 15843 13905 13869 18529 11144 14661 4040 32193 6535 20694 12989 14897 10708 12023 13702 17176 4941 11234 9082 18238 5206 37407 18308 25765 11504 6812 27913 19890 16737 28815 8450 10237 9026 6961 12693 34097 12777 13479 15969 13390 545 566 441 352 4626 2623 3718 14877 8101 31727 16668 10013 10453 5671 11639 18309 10243 12298 7831 8721 14264 16525 8023 15271 6978 8019 12484 13877 8729 11914 3884 4525 10381 15519 23591 14837 3755 6383 7368 3002 7036 9859 9484 17496 7529 14296 6545 16872 4627 10189 6666 7581 10316 6623 7459 8538 10358 22741 8132 34606 9781 46301 29522 36032 9574 9695 45010 21697 14783 27538 3275 8536 11095 11341 9501 25874 14798 11993 21067 13613 11975 12751 10072 10566 14602 8728 14136 11264 17960 9449 5979 8811 14162 28894 6441 12199 438061 20289 17396 11070 10183 0 0 0 7141 8353 9195 8269 13782 5897 8775 10393 9748 11130 12487 9035 8616 8386 10079 10214 10633 15038 18625 18821 19905 16081 17997 15326 16748 15812 14307 9761 15345 27640 12181 13137 10520 11493 16262 9660 13776 13617 12259 11716 14464 17670 6881 13877 13931 24004 9869 21969 19574 14993 9516 13691 12568 15965 8060 13039 10969 15275 14323 11344 18061 14413 11887 13288 19206 12248 17303 22766 14759 13568 7482 15148 11026 12507 14631 10038 15011 14302 0 0 0 0 9120 8405 8804 8223 13657 9811 7830 7101 11064 8566 13296 12707 6903 9160 9382 9485 16148 17199 11705 21026 14103 15901 15198 16446 15705 11144 11496 10909 14434 9616 16422 8633 15803 9611 9982 10811 11557 14018 14675 8453 22015 28244 17257 13493 7380 14916 11857 7998 9774 12100 25525 13187 10846 20722 9740 25344 11232 17613 24554 20942 11330 14118 16880 16626 22490 22892 14109 11657 9349 20278 10900 13759 16452 13659 14161 10106 8326 9444 10018 9340 9698 7727 12614 6057 7637 5376 5044 6736 10231 12698 5619 7469 829585 79 411 236 273 298 374 258 228 347 372 444 433 199 112 161 170 273 115 338 364 215 433 257 179 522 387 467 365 249 434 169 138 526 279 74 100 133 140 134 188 975 151 44 419 125 247 84 509 87 160 251 138 114 183 476 350 246 219 97 243 46 107 212 173 39 360 78 122 104 100 276 135 81 197 66 247 69 141 793 131 41 116 78 11191 125 7096 10392 13744 9499 405 427 472 330 340 365 182 117 107 325 240 221 236 210 21074 574 16091 8719 2904 11180 3851 7292 6959 12679 13518 7450 5905 141 270 35656 7465 324 15194 102 5806 5881 10871 5673 10298 8327 105 4107 9468 7073 8376 5212 5030 7149 6715 6290 167 5408 11976 10088 139 5736 6042 9844 9712 8913 202 140 6951 9203 168 18019 125 17228 15997 16014 10489 5889 8753 6899 164 210 231 76 112 115 92 198 85 356 196 226 185 167 259 87 169 206 437814 16284 18600 10580 13978 162 41 47 9358 14150 21644 6335 6506 7641 7751 6733 18429 6264 7623 6782 5380 7229 2777 6289 10618 14995 11854 5350 5802 7037 6899 10313 9883 3799 8782 5769 6520 6566 7295 8733 7722 26 39119 6343 5600 10358 11042 7327 19663 11647 5486 5350 18349 8463 12337 9871 6704 8055 7285 9268 8468 10915 12565 7438 14975 7389 24964 6686 9410 6880 6311 7390 12637 15421 10099 12846 8308 6930 9597 9976 6358 6923 9453 8042 92 141 90 72 88 73 174 82 131 82 81 86 113 56 32 128 69 97 74 28 57 113 83 62 66 85 81 78 48 405 234 72 175 55 106 41 101 7172 182 56 84 112 60 86 69 31 82 160 81 90 59 106 66 34 75 85 223 142 131 36 74 73 80 194 146 86 65 51 96 82 126 95 146 65 437 366 216 90 154 86 11155 10842 8566 12002 11614 9232 8926 9432 8653 9683 10798 8670 7653 10418 11517 11141 8639 11374 437802 16284 14958 12653 13978 162 41 47 7983 11715 17739 7679 6506 6390 7751 5556 15353 7600 7623 6782 5380 5884 3420 6289 8941 14995 11854 5350 5802 7037 352 12371 9883 3799 10988 5769 6520 6566 7295 10627 6585 26 32924 6343 5600 12610 11042 9003 19663 853 5486 5350 18349 8463 12337 9871 6704 8055 7285 9268 8468 10915 12565 7438 14975 7389 21136 8022 9410 6880 7538 7390 12637 15421 10099 12846 8308 8905 9597 12026 6358 6923 9453 11227 92 141 90 72 88 73 174 82 131 82 81 86 113 56 32 128 69 97 74 28 57 113 83 62 66 85 81 78 48 405 234 72 175 55 106 41 101 5930 164 56 84 112 60 86 69 31 94 160 81 90 59 106 66 34 75 85 223 142 131 36 74 73 80 156 146 86 65 51 96 82 126 95 146 65 437 366 216 90 154 86 12957 10842 10294 10017 9817 7461 10599 9432 10281 8186 9159 409 9330 10418 9721 13192 10213 9711 199786 15881 9487 14472 2834 6483 6187 7069 3717 1605 1874 3120 3258 2903 11653 17351 13472 6183 12175 6527 8979 5052 4924 7795 6296 4285 2646 3719 3475 2561 2800 2867 2906 6494 3458 665 4745 13266 6599 12871 9468 3334 5203 2947 3978 3697 1715 5119 1062 13879 3853 4762 5908 21680 1044 19876 4521 12072 4356 6569 4545 9332 7837 6801 3452 14887 9360 12000 12061 7932 8508 2956 8629 12893 10295 13904 4208 12876 7385 1760 6518 5468 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204 325 204 284 128 132 208 235 209 377 123 228 238 202 352 175 210 207 184 155 92 128 74 206 199 177 163 192 213 626900 221 262 180 319 666 738 252 347 211 289 193 230 195 162 81 342 395 373 122 156 315 367 155 331 498 226 313 173 314 263 382 385 211 295 156 197 270 73 179 510 465 158 110 214 217 188 139 288 94 54 264 232 301 115 386 198 126 177 136 94 243 136 290 103 204 394 147 211 130 248 199 137 203 288 279 231 313 424 346 280 130 273 251 188 129 634 1175 1570 381 273 189 269 192 154 206 230 139 463 284 390 327 213 171 159 541 400 350 281 211 356 307 195 476 597 118 424 202 206 123 144 454 268 179 35 285 166 355 342 135 152 515 364 357 72 82 178 90 143 290 426 298 76 70 86 269 152 147 228 169 162 177 196 232 313 272 306 162 317 212 88 160 555 41 77 196 136 14 117 148 147 172 214 46 106 123 67 155 140 34 109 64 200541 186 95 157 103 198 69 74 247 116 137 186 181 118 119 133 208 194 52 155 172 122 74 177 144 134 151 192 169 133 129 245 149 189 205 21 127 272 96 179 101 353 260 215 138 1404 153 129 162 181 82 242 62 99 142 471 212 118 111 78 73 107 130 19 186 125 161 122 341 165 245 252 65 134 131 247 172 234 124 240 47 136 186 103 178 127 120 97 104 40 201 145 122 126 165 51 67 133 212 128 41 160 127 67 178 96 146 200 164 147 138 197 154 300 181 175 255 96 168 123 140 366 162 195 102 1146 218 227 72 231 105 352 209 139 91 278 126 137 105 153 215 157 205 150 95 125 166 218 367 169 284 251 97 296 171 301 256 217 180 367 174 141 185 190 146 140 160 151 154 104 144 146 183 75 112 121 116 142 172 177 102 152 200523 104 158 64 183 112 50 2851 110 152 93 146 233 115 164 155 98 85 87 61 177 323 106 121 78 122 114 71 150 69 185 82 103 134 99 131 115 215 185 128 116 260 86 152 180 1144 82 293 145 198 101 342 181 243 146 393 101 133 188 233 44 268 130 137 96 255 182 111 122 121 74 201 164 81 267 110 199 147 114 74 83 139 119 165 93 135 348 175 207 3329 100 151 114 131 220 162 157 92 92 83 96 205 349 58 91 91 165 57 97 215 126 120 200 66 169 167 122 111 80 128 117 247 105 242 41 1032 193 275 170 191 159 351 228 168 214 60 79 100 129 234 83 138 185 229 114 317 72 87 122 142 39 281 174 186 324 115 160 30 69 108 50 122 105 238 154 139 124 33 168 177 175 138 190 179 162 92 144 154 172 120 143 148 200914 176 195 205 117 1008 210 582 222 166 178 171 220 134 65 52 213 194 92 90 148 99 142 183 183 102 87 175 122 162 91 129 82 204 71 76 143 169 88 176 85 219 87 117 121 147 127 101 276 150 160 130 131 81 95 217 200 159 130 170 143 130 171 150 116 178 131 221 172 187 222 223 146 161 287 279 225 126 177 269 266 244 169 142 159 157 560 315 259 315 157 105 237 135 148 186 79 167 200 162 145 132 110 150 198 162 141 124 169 179 81 195 127 222 143 148 189 100 145 95 216 145 215 142 30 131 138 134 150 111 135 160 200 101 91 193 143 132 154 173 131 120 239 397 166 187 122 130 168 182 261 180 262 210 210 241 239 124 206 297 238 294 230 222 104 129 107 40 120 126 89 122 115 153 190 135 138 146 128 32 157 155 268506 370 437 173 272 181 237 183 115 228 315 58 490 347 235 166 230 177 125 126 203 206 236 182 228 113 241 362 469 209 174 273 186 386 586 166 243 417 375 261 93 129 189 356 281 80 326 232 548 329 241 181 172 156 220 424 369 435 512 250 179 185 308 135 149 236 258 190 146 109 285 380 435 321 654 262 193 260 191 132 231 87 94 151 317 262 304 191 293 363 159 68 146 92 450 278 155 134 160 233 188 25 125 64 290 156 163 179 208 253 479 336 260 364 451 363 385 131 291 272 277 80 281 144 221 212 416 328 588 283 319 242 225 218 259 220 472 423 158 307 290 381 295 138 162 363 139 286 185 366 266 188 263 330 181 223 181 76 319 310 166 46 176 313 171 239 225 13 276 235 320 330 322 221 216 104 182 181 245 242 216 170 294991 70 148 112 118 138 52 64 90 76 95 112 284 176 219 100 153 153 221 190 169 81 142 55 165 181 46 171 51 101 149 95 81 248 70 362 11 188 53 51 139 92 133 146 147 33 105 115 85 62 109 116 163 132 112 59 91 186 73 213 237 232 182 189 145 67 83 81 111 46 109 125 144 112 163 144 169 41 62 80 98 106 137 57 122 21 61 61 69 68 89 130 36 41 155 36 53 82 89 56 126 61 69 45 212 83 61 94 86 38 59 53 51 51 111 205 64 377 94 104 50 170 104 35 23 57 65 47 110 53 24 59 34 45 337 78 18 48 52 52 52 66 63 91 154 67 51 96 32 57 81 96 57 101 80 57 63 55 45 124 52 48 59 52 185 211 168 229 144 130 134 154 16 154 160 77 144 66 72 112 269 178 438088 184 151 191 167 530 168 168 247 254 278 238 147 200 187 172 256 286 339 267 209 189 223 179 186 322 187 209 105 184 236 153 227 258 208 133 164 389 138 192 235 238 221 132 154 219 250 146 272 226 214 199 163 298 181 324 264 289 161 131 245 175 187 212 221 326 259 160 219 205 228 160 409 232 280 349 245 130 176 281 140 136 190 176 143 174 193 258 150 162 209 210 372 180 246 234 236 167 277 251 368 220 100 168 131 165 219 245 144 172 220 231 130 130 268 179 194 132 183 169 167 125 174 115 110 150 217 260 285 130 237 339 238 162 126 172 212 114 205 202 392 266 192 187 163 352 154 186 239 268 179 152 208 272 292 248 194 123 123 367 189 182 280 149 179 159 179 114 131 167 78 76 106 184 142 130 117 93 117 122 208 135 222050 104 148 94 200 226 94 126 221 63 154 163 152 88 103 100 211 118 152 70 97 62 98 54 344 89 126 165 52 290 98 103 619 72 139 61 102 257 289 156 98 91 146 117 64 233 205 50 87 69 69 35 384 91 182 184 171 178 160 106 135 235 114 77 222 267 121 81 146 253 103 121 105 124 205 82 195 96 143 69 41 73 68 94 48 45 105 106 136 151 109 307 231 175 98 74 197 47 142 47 115 67 61 65 51 177 75 118 55 79 170 169 119 99 82 89 105 129 107 67 58 87 76 117 51 53 67 153 254 105 104 140 109 57 72 112 48 40 88 154 146 75 128 107 44 108 112 58 185 79 109 128 42 58 117 162 90 65 298 282 125 252 181 86 234 72 44 71 54 63 152 114 175 93 130 118 42 34 54 88 106 168 703415 89 91 87 109 100 41 40 58 72 66 102 74 52 87 44 56 92 60 71 69 67 75 97 60 85 104 137 64 141 78 64 85 131 132 80 68 143 215 63 54 137 53 107 93 367 90 69 81 81 120 144 79 61 55 136 119 180 135 74 65 57 49 52 84 118 69 84 87 92 93 49 96 71 36 83 67 54 65 83 37 125 114 31 100 230 86 47 46 47 70 118 68 64 207 132 33 68 76 53 115 129 61 26 104 100 150 178 83 130 66 153 113 140 92 231 124 55 190 123 118 23 75 137 92 250 49 143 170 169 169 140 176 106 124 110 100 130 65 144 127 66 150 85 111 159 179 116 202 139 144 124 190 133 134 65 63 85 101 67 47 196 184 151 45 58 84 42 40 57 59 48 84 35 107 71 39 45 53 44 89 38 228583 370 437 179 272 273 934 143 278 114 315 287 490 347 140 406 148 102 210 247 233 394 479 97 104 594 218 362 557 505 350 130 262 106 586 178 256 343 245 277 70 338 189 363 169 223 131 232 548 420 230 315 202 347 220 424 369 320 512 370 214 93 384 156 184 382 258 384 194 481 285 380 153 321 654 262 193 247 142 300 277 399 262 135 317 308 159 243 99 871 220 267 295 186 501 210 279 352 153 154 260 352 175 173 290 110 608 242 208 381 479 336 229 154 281 363 385 68 291 272 285 358 281 366 68 212 416 328 588 193 328 95 225 228 127 98 472 423 288 138 148 381 295 514 307 363 233 334 225 366 283 188 263 330 275 223 278 142 319 310 92 357 89 65 305 280 336 87 175 305 376 354 415 274 295 241 262 310 336 20 302 356 408490 199 247 161 353 2016 1249 1027 3260 168 247 244 180 239 257 153 387 486 293 249 287 224 354 318 258 233 275 231 286 171 216 184 128 791 264 124 224 234 143 239 164 266 193 216 141 215 215 214 214 179 187 824 215 308 123 228 363 316 255 398 243 174 147 182 143 348 174 208 297 257 264 244 389 284 350 373 271 130 131 119 89 204 214 130 119 197 1039 1321 1114 1249 1546 197 172 173 208 208 218 160 343 565 294 265 134 212 207 201 236 241 178 257 198 174 177 130 137 374 277 205 254 111 215 219 206 191 93 207 162 191 154 105 303 613 259 215 138 182 197 155 182 304 344 231 211 247 160 305 233 228 230 258 192 191 208 191 182 202 299 113 78 152 124 253 326 142 206 110 140 167 110 152 189 188 202 183 235 227 127 142 123 161 179 175 213193 73 114 117 83 114 48 63 252 202 145 150 209 128 92 161 183 166 141 65 162 78 139 108 137 136 92 151 95 74 109 80 120 160 121 87 102 122 36 65 119 177 47 79 119 45 158 122 133 113 132 98 74 78 103 207 99 92 85 174 84 68 103 170 94 108 108 118 57 96 119 194 126 85 75 140 150 85 117 162 84 162 146 125 167 219 177 152 131 96 314 254 219 234 185 222 118 412 238 186 254 226 136 257 180 159 195 154 127 48 96 100 110 90 126 221 181 87 136 94 168 147 162 92 117 94 80 183 153 183 224 198 138 167 112 130 97 176 117 162 69 149 401 207 122 149 250 204 181 179 151 227 159 204 118 118 147 101 64 267 65 188 324 187 67 98 84 65 75 67 65 73 52 69 55 83 78 82 93 83 72 95 213182 39 242 208 183 530 168 168 131 100 141 122 207 101 61 56 125 213 119 134 178 525 77 100 129 123 164 146 200 84 139 79 149 156 147 236 195 169 77 217 74 47 184 167 223 113 241 343 200 142 46 61 267 179 54 223 272 159 97 99 200 79 130 89 150 102 497 60 202 67 193 229 137 201 124 183 188 68 77 114 92 150 62 77 110 77 193 258 150 162 117 81 258 182 163 124 79 43 85 174 78 182 444 106 100 178 82 61 110 81 182 150 78 50 135 118 58 113 160 28 120 138 101 114 101 99 127 149 112 55 88 178 78 88 49 190 91 60 133 121 213 171 117 64 88 90 65 49 59 64 123 97 45 70 95 90 131 52 105 100 111 66 164 36 48 42 107 108 91 77 103 99 122 83 86 53 113 90 80 69 92 58 415158 215 151 191 167 2919 548 89 247 161 378 238 147 153 187 128 173 240 339 135 209 189 176 179 232 322 187 153 105 130 110 134 227 258 287 133 164 389 56 150 189 156 221 132 154 172 250 146 272 226 132 199 131 212 214 324 311 289 186 106 155 109 187 259 154 227 259 101 219 131 228 137 409 232 280 425 185 130 176 151 140 133 190 176 143 174 105 205 108 126 295 168 372 240 246 215 138 116 182 251 263 165 186 202 101 244 219 245 180 172 169 231 130 130 268 179 194 187 183 117 167 175 154 138 47 150 217 260 285 130 237 339 189 206 96 49 212 114 205 202 275 266 192 261 163 431 154 158 239 268 160 119 240 219 195 248 194 46 195 250 138 182 232 37 179 159 179 36 131 110 78 76 158 184 107 143 117 93 117 109 208 135 356938 188 191 107 163 103 16 109 148 131 208 151 197 141 132 169 220 180 164 175 175 155 174 140 146 216 202 173 156 162 193 134 99 171 203 88 168 208 103 132 127 157 137 134 142 126 156 69 230 181 179 137 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171 91 87 70 62 155 214 186 116 179 172 103 116 142 72 102 146 85 52 63 55 151 127 111 70 91 61 44 40 51 48 99 90 28 82 49 52 48 58 71 45 75 233160 273 315 321 221 229 203 99 126 137 77 173 289 173 51 131 145 242 198 94 50 94 115 192 98 127 92 131 247 215 224 348 45 125 243 324 286 260 41 117 35 92 92 698 244 175 383 320 285 246 79 336 267 419 312 490 227 340 185 312 387 362 112 262 369 229 182 177 103 300 258 363 247 527 292 363 220 265 185 107 136 391 371 272 45 72 84 54 50 91 71 100 64 83 82 90 112 121 106 102 68 70 48 41 56 36 76 38 108 106 64 52 71 73 60 111 54 31 64 61 64 154 66 105 121 40 43 80 112 57 73 136 100 68 107 76 50 91 74 76 156 104 56 78 137 58 21 27 42 65 77 229 53 81 99 51 112 59 121 131 75 41 87 79 282 197 189 241 131 191 248 173 171 129 319 247 137 230 329 300 172 217 228528 102 90 36 59 136 62 92 46 72 97 68 80 72 74 38 173 99 135 117 91 34 55 84 56 103 93 83 95 61 87 631 569 215 192 57 97 83 45 74 91 46 140 131 106 70 42 36 124 81 85 98 56 48 134 82 165 101 49 78 179 178 46 34 162 76 56 35 104 34 81 56 77 174 89 96 194 81 74 512 261 105 118 106 32 103 63 30 54 43 59 87 111 62 79 42 360 172 120 73 80 111 38 80 24 52 82 53 55 162 119 96 41 234 311 59 121 128 41 37 82 39 387 168 154 39 59 92 66 33 109 80 45 64 122 119 31 24 55 122 146 23 97 83 126 97 34 50 67 46 53 124 96 86 122 69 128 47 128 656 295 54 62 173 44 110 98 41 69 37 71 55 48 41 100 53 27 55 66 89 43 45 267805 89 235 149 539 165 78 68 263 135 212 348 56 36 160 157 106 76 100 118 157 187 340 155 109 403 143 382 306 144 134 196 273 176 207 66 503 405 334 148 142 85 138 388 105 345 214 253 450 60 82 171 65 199 220 125 128 138 692 155 173 321 276 154 223 215 329 137 71 295 228 94 200 134 423 158 173 164 213 223 93 85 207 66 83 138 100 135 97 70 174 111 108 282 75 392 195 120 53 128 106 118 168 409 183 137 346 41 122 193 246 130 236 92 229 166 179 59 477 340 197 120 37 418 81 228 305 180 362 126 140 180 64 150 181 134 151 151 527 222 207 254 306 245 170 233 138 83 85 306 242 128 117 174 275 134 98 118 235 206 84 83 248 78 182 70 112 124 184 141 188 239 243 143 162 135 219 124 177 155 210 138 223509 44 79 70 129 117 77 34 83 63 137 77 43 71 123 61 63 94 84 74 67 124 56 74 98 96 65 121 94 132 123 64 89 107 67 40 80 121 29 59 58 109 37 41 89 36 59 84 31 53 82 51 56 98 100 117 161 85 54 40 63 73 75 81 44 101 71 30 53 95 37 52 123 52 133 124 71 54 61 140 47 105 127 76 109 147 168 110 40 113 113 70 81 56 103 59 57 115 227 100 110 159 58 154 84 95 87 58 77 49 60 62 67 111 158 106 80 76 138 77 177 124 176 22 60 60 51 102 88 57 47 93 69 78 92 85 71 102 87 111 71 122 125 105 156 115 135 100 58 88 93 73 201 106 75 112 152 42 44 172 71 196 185 40 38 30 50 31 35 57 77 28 47 25 32 56 46 32 57 37 100 48 241279 64 129 92 56 86 57 43 101 83 142 86 122 124 126 67 113 127 142 162 87 160 108 106 89 110 116 96 67 62 68 66 46 187 116 81 85 124 37 49 165 176 61 56 111 92 101 40 111 104 66 62 117 129 31 69 119 128 156 109 167 108 114 30 63 178 86 66 59 83 127 191 99 157 69 144 236 76 43 177 60 104 198 82 25 91 55 58 97 33 443 200 212 127 138 123 87 143 153 83 249 209 103 162 60 103 255 131 150 131 99 100 114 99 138 119 96 92 117 41 87 165 100 103 88 84 76 156 83 161 135 96 125 209 56 129 77 61 126 185 209 84 152 129 79 157 110 108 72 145 131 75 119 210 93 106 135 79 75 53 60 167 137 105 46 56 89 58 49 83 66 82 40 58 80 60 56 95 90 69 48 68 241310 120 105 104 189 106 37 76 57 119 85 145 106 110 195 72 195 96 112 95 116 67 96 76 70 136 94 127 114 70 131 66 173 227 70 104 136 229 53 97 55 252 53 108 70 72 188 136 118 103 108 157 61 117 163 80 74 92 20 154 83 58 78 79 147 117 88 124 48 219 91 80 198 124 182 179 168 83 69 54 60 154 109 39 238 189 58 71 133 36 130 215 116 197 142 208 235 269 212 103 184 204 103 121 133 134 233 166 165 137 182 207 226 119 225 310 143 144 138 36 164 145 92 132 160 60 65 202 147 219 139 155 129 131 206 59 136 173 164 172 117 113 155 115 137 229 266 198 181 143 150 123 232 229 203 142 133 40 134 255 102 264 200 123 48 61 58 50 37 68 43 45 58 46 52 32 59 52 98 29 82 39 227363 96 85 82 110 61 12 38 157 64 103 138 97 110 176 65 117 37 85 170 136 81 95 201 80 174 100 173 128 91 130 264 57 135 125 102 91 188 24 128 102 90 47 77 39 3662 137 176 161 44 95 409 75 77 137 182 103 90 123 183 60 35 30 63 66 85 76 70 121 156 81 192 206 94 116 117 134 102 67 111 55 176 114 93 136 88 67 75 61 91 105 189 134 152 80 152 160 320 138 171 134 225 78 150 34 155 116 55 50 131 154 92 1132 202 151 84 128 49 127 99 104 143 123 103 87 1746 130 156 170 155 166 379 144 57 137 123 117 112 113 136 79 106 199 105 51 127 156 150 66 124 122 131 130 47 107 323 90 54 32 134 113 127 172 53 28 77 49 71 110 78 192 81 131 57 52 43 51 30 38 93 44 42 223629 79 77 101 68 400 165 184 208 146 67 99 167 94 115 73 137 156 96 134 84 69 85 101 124 94 51 102 148 105 102 66 78 162 54 105 56 96 29 34 50 89 48 80 219 45 134 121 105 74 75 71 77 118 80 95 194 100 128 147 71 64 83 114 50 106 116 144 110 86 132 229 111 82 139 158 204 78 82 127 60 195 110 76 61 101 468 208 140 129 136 86 149 41 123 94 134 272 123 158 207 108 53 135 102 164 145 113 68 147 66 130 141 63 127 77 82 94 102 118 77 145 70 93 185 89 121 179 86 144 63 145 131 77 87 36 142 88 90 191 71 44 183 126 153 202 159 113 143 135 153 210 49 140 148 155 202 50 128 134 58 119 158 130 50 94 79 63 64 61 53 79 54 83 93 56 91 63 64 87 94 48 238267 trisaccharide 66 37 68 50 165 49 72 127 34 100 149 28 100 88 37 86 72 87 92 123 56 61 76 76 140 75 121 102 93 123 53 50 103 96 41 67 126 33 70 55 49 68 61 95 105 45 42 58 219 110 271 42 134 97 85 97 288 141 50 62 31 70 35 87 189 77 55 109 97 86 40 96 58 70 110 47 84 75 45 50 50 109 83 37 44 47 35 78 41 72 68 135 46 62 62 65 92 129 41 31 58 47 44 56 40 55 38 61 37 73 52 537 65 41 29 60 36 59 29 52 46 34 49 36 68 58 71 50 173 82 76 84 57 34 65 72 54 43 109 152 82 57 65 59 57 80 28 76 34 43 49 45 69 41 69 58 28 21 53 53 37 83 45 28 52 51 42 46 34 26 45 46 55 62 71 30 60 57 96 45 55 225539 154 58 170 129 58 21 29 124 75 80 144 152 165 178 66 58 71 75 96 77 56 66 70 67 221 129 135 83 114 59 120 107 117 63 104 168 148 19 42 93 56 51 153 79 80 201 102 161 70 73 120 111 77 142 113 126 104 109 170 127 70 63 43 69 101 128 175 52 229 86 51 204 139 135 104 70 25 55 124 47 205 66 80 190 129 49 32 67 59 155 148 147 190 57 224 172 104 86 55 160 61 97 67 112 101 194 123 168 134 70 105 77 49 50 191 73 88 52 83 9 73 107 107 139 41 105 173 178 236 92 93 91 82 128 112 44 43 52 113 144 110 128 48 35 131 127 173 85 235 120 128 196 94 114 82 133 39 82 161 24 138 58 107 69 57 20 55 46 53 62 46 81 65 67 48 61 59 64 57 86 56 623606 64 102 69 290 234 80 146 341 68 168 254 506 255 23 137 172 159 121 283 91 132 211 399 62 230 94 259 116 268 142 241 206 376 266 57 139 102 78 124 109 87 299 37 118 103 200 111 157 185 159 92 112 267 69 53 206 147 289 41 341 180 53 114 49 151 269 114 119 146 159 188 126 40 148 188 133 112 119 292 85 72 126 144 55 80 172 175 55 79 67 69 170 73 117 132 171 65 61 99 68 70 91 53 343 84 88 108 100 76 48 89 101 106 118 106 178 70 95 29 33 97 133 41 35 130 301 251 67 67 109 123 209 138 117 96 426 300 345 33 202 79 107 101 27 47 63 61 50 84 53 70 41 61 129 112 91 63 315 75 84 103 168 32 159 65 163 82 110 115 21 232 68 114 108 219 177 234 154 98 249 156 228147 43 117 110 190 110 156 59 74 93 66 40 122 35 80 70 62 86 68 69 144 11 63 132 96 181 71 77 89 122 68 89 134 99 68 98 140 226 39 87 61 46 58 232 134 100 131 74 77 85 116 160 83 146 222 151 103 53 85 176 78 75 62 99 97 131 84 85 174 194 172 134 78 153 109 158 191 114 86 88 91 183 141 167 59 36 52 41 42 66 51 39 85 36 55 69 64 38 127 71 38 102 43 40 49 78 80 55 61 61 91 81 41 60 94 75 85 72 55 50 71 137 71 54 32 82 36 71 34 40 65 84 103 46 47 46 68 54 52 116 127 44 48 62 61 66 35 57 69 53 37 38 30 52 45 61 65 44 41 74 51 37 81 26 77 94 55 59 50 51 30 82 36 12 24 51 79 68 104 67 69 79 300148 188 226 82 221 188 159 69 168 126 237 52 204 77 40 50 176 154 117 77 90 62 96 145 107 258 155 165 202 97 174 214 114 225 191 73 196 93 94 153 101 192 243 83 114 141 127 49 168 100 124 108 80 180 94 230 196 112 101 116 153 81 68 125 67 138 189 65 194 73 41 107 102 152 299 198 169 115 67 214 105 84 169 116 93 216 115 153 82 101 91 75 137 108 240 115 98 34 176 116 118 73 66 73 135 95 136 60 117 101 114 120 122 136 165 201 176 77 116 131 47 137 164 146 37 124 161 138 141 74 243 223 148 108 30 93 140 69 125 93 123 72 122 209 90 133 267 45 171 165 111 92 53 110 73 63 133 86 59 273 156 104 239 60 69 50 114 70 81 78 85 76 75 68 117 42 118 75 75 60 82 120 metabolite_name Retention Index Quant mx BinBase ID Mass Spectrometry KEGG ID PubChem ID xylose 543056 217 512073 86:37.0 87:127.0 88:132.0 89:846.0 90:73.0 98:5.0 99:1.0 100:323.0 101:507.0 102:1613.0 103:6482.0 104:765.0 105:414.0 107:1.0 113:16.0 114:144.0 115:32.0 116:172.0 117:865.0 118:38.0 119:69.0 126:34.0 128:22.0 129:807.0 130:192.0 131:285.0 132:1.0 133:849.0 134:115.0 135:9.0 142:19.0 143:118.0 144:1.0 147:3051.0 148:235.0 149:186.0 150:20.0 158:42.0 160:678.0 161:73.0 162:1.0 163:167.0 173:8.0 174:2.0 175:57.0 176:1.0 184:53.0 189:788.0 190:176.0 191:188.0 192:32.0 193:4.0 198:9.0 204:415.0 205:325.0 206:36.0 214:4.0 216:17.0 217:2544.0 218:555.0 219:161.0 221:2.0 231:6.0 232:5.0 233:130.0 234:96.0 242:35.0 245:14.0 262:16.0 277:116.0 286:1.0 294:1.0 305:1.0 306:23.0 307:744.0 308:197.0 309:74.0 321:2.0 335:10.0 443:2.0 446:3.0 xylitol 566893 217 291067 85:103.0 86:19.0 87:160.0 89:1758.0 91:132.0 96:14.0 98:8.0 99:9.0 100:9.0 101:1365.0 102:35.0 103:24907.0 104:2333.0 105:895.0 106:253.0 107:63.0 108:7.0 109:2.0 110:158.0 111:46.0 112:3.0 113:266.0 114:12.0 115:43.0 116:730.0 117:8359.0 118:577.0 119:516.0 120:16.0 125:2.0 126:3.0 128:4.0 129:9894.0 130:736.0 131:2400.0 132:318.0 133:4985.0 134:1084.0 137:5.0 138:28.0 139:148.0 140:25.0 141:14.0 142:13.0 143:521.0 145:76.0 146:7.0 147:22443.0 148:3304.0 149:1868.0 150:28.0 151:20.0 155:118.0 156:3.0 157:1741.0 158:190.0 160:3.0 163:166.0 165:7.0 168:1.0 169:227.0 170:50.0 171:378.0 172:5.0 174:1.0 175:334.0 177:125.0 178:64.0 179:6.0 182:7.0 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379:11.0 382:5.0 390:2.0 394:7.0 395:59.0 396:57.0 398:15.0 403:4.0 404:3.0 407:2.0 408:7.0 410:27.0 421:3.0 422:45.0 423:20.0 427:20.0 430:11.0 437:12.0 438:7.0 440:11.0 443:6.0 448:2.0 450:1.0 454:10.0 467:2.0 471:23.0 473:7.0 476:11.0 479:4.0 489:6.0 494:2.0 496:13.0 499:20.0 500:5.0 C00379 6912 xanthine 702391 353 203224 85:1361.0 86:1949.0 87:1097.0 88:295.0 89:217.0 90:23.0 91:133.0 92:37.0 93:220.0 94:161.0 95:474.0 96:313.0 97:308.0 98:1034.0 99:1344.0 100:9058.0 101:1448.0 102:790.0 103:1246.0 104:136.0 105:553.0 106:84.0 107:185.0 108:89.0 109:66.0 110:385.0 111:884.0 112:276.0 113:509.0 114:366.0 115:982.0 116:774.0 117:2321.0 118:354.0 119:362.0 120:43.0 121:60.0 122:89.0 123:151.0 124:264.0 125:445.0 126:310.0 127:376.0 128:710.0 129:279.0 130:940.0 131:6209.0 132:1612.0 133:2889.0 134:444.0 135:239.0 136:115.0 137:104.0 138:161.0 139:252.0 140:214.0 141:343.0 142:512.0 143:417.0 144:556.0 145:165.0 146:96.0 147:26878.0 148:4296.0 149:2290.0 150:321.0 151:206.0 152:228.0 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283:97.0 288:64.0 290:57.0 291:1080.0 292:263.0 293:304.0 295:63.0 300:25.0 301:14.0 302:33.0 303:131.0 309:825.0 310:501.0 311:65.0 312:21.0 317:2.0 319:22.0 323:23.0 324:442.0 325:129.0 326:199.0 330:12.0 339:34.0 351:24.0 353:21.0 354:52.0 355:141.0 356:19.0 367:40.0 377:140.0 379:38.0 383:2845.0 384:1315.0 385:367.0 386:64.0 389:2.0 396:14.0 397:157.0 398:1657.0 399:699.0 400:278.0 402:8.0 404:2.0 406:13.0 429:21.0 430:40.0 463:52.0 C00078 6305 trihydroxypyrazine NIST 505411 344 339458 88:18.0 91:150.0 98:73.0 99:1508.0 100:1273.0 101:173.0 102:122.0 103:83.0 104:46.0 109:2.0 111:144.0 114:135.0 115:137.0 117:515.0 118:76.0 119:40.0 120:113.0 124:23.0 126:321.0 127:167.0 128:138.0 129:109.0 131:758.0 132:117.0 133:301.0 139:11.0 140:85.0 142:184.0 144:83.0 147:4255.0 148:562.0 151:23.0 153:263.0 155:215.0 157:313.0 158:358.0 159:32.0 160:51.0 164:2.0 166:46.0 167:160.0 168:54.0 170:115.0 171:875.0 172:115.0 174:125.0 178:3.0 180:19.0 181:286.0 182:49.0 184:301.0 185:554.0 186:182.0 187:61.0 188:133.0 190:31.0 191:21.0 192:7.0 194:19.0 195:18.0 202:43.0 203:6.0 209:73.0 210:20.0 211:135.0 213:3.0 214:209.0 215:66.0 216:22.0 217:52.0 218:27.0 219:1.0 220:12.0 221:115.0 226:7.0 227:147.0 232:36.0 233:15.0 234:2.0 235:12.0 239:212.0 240:38.0 241:2271.0 242:458.0 243:129.0 244:5.0 245:19.0 246:104.0 247:50.0 255:592.0 256:210.0 257:212.0 260:1.0 267:6.0 268:24.0 269:30.0 270:178.0 271:78.0 272:57.0 273:2.0 279:3.0 281:142.0 284:4.0 286:4.0 287:5.0 288:43.0 293:3.0 294:10.0 299:18.0 301:93.0 302:8.0 307:11.0 309:8.0 312:133.0 314:55.0 315:6.0 317:4.0 318:6.0 320:3.0 322:29.0 327:3.0 328:25.0 329:2575.0 330:893.0 331:382.0 332:61.0 335:8.0 336:8.0 342:7.0 343:27.0 344:2514.0 345:701.0 346:298.0 347:77.0 354:1.0 363:1.0 364:3.0 367:17.0 373:37.0 378:3.0 385:1.0 394:7.0 405:2.0 421:1.0 427:2.0 436:4.0 465:2.0 468:2.0 469:10.0 477:4.0 493:2.0 495:3.0 n/a 20221599 trans-4-hydroxyproline 460567 158 199804 85:7.0 86:18.0 87:14.0 88:14.0 89:9.0 90:3.0 91:57.0 92:25.0 93:13.0 97:6.0 98:13.0 99:21.0 100:89.0 101:55.0 102:8.0 103:211.0 104:4.0 105:1.0 106:4.0 107:26.0 108:7.0 110:11.0 112:12.0 113:4.0 115:43.0 116:133.0 117:16.0 119:3.0 120:2.0 122:2.0 124:7.0 125:1.0 126:3.0 128:14.0 129:28.0 130:15.0 136:11.0 139:3.0 140:3.0 142:116.0 143:9.0 144:8.0 147:25.0 149:8.0 150:2.0 151:6.0 154:1.0 156:22.0 157:1.0 158:1376.0 159:177.0 160:42.0 161:4.0 162:1.0 164:1.0 170:45.0 172:1.0 174:1.0 175:1.0 182:1.0 194:2.0 198:2.0 203:2.0 206:2.0 213:1.0 215:4.0 216:2.0 225:1.0 231:3.0 235:1.0 236:2.0 239:2.0 241:6.0 243:3.0 244:2.0 248:1.0 252:2.0 255:2.0 258:2.0 259:1.0 260:60.0 261:2.0 263:1.0 264:1.0 271:2.0 273:1.0 281:1.0 284:3.0 285:1.0 290:1.0 294:1.0 296:1.0 302:6.0 305:5.0 312:2.0 314:3.0 315:4.0 316:2.0 319:6.0 322:3.0 327:2.0 331:2.0 333:5.0 343:1.0 348:5.0 350:1.0 351:2.0 358:4.0 360:2.0 361:1.0 365:1.0 367:2.0 369:3.0 374:2.0 377:3.0 380:4.0 383:1.0 385:1.0 388:5.0 392:4.0 393:2.0 394:3.0 395:1.0 401:2.0 406:1.0 407:5.0 415:2.0 416:1.0 421:1.0 423:7.0 427:2.0 429:3.0 430:1.0 433:1.0 439:6.0 440:3.0 447:1.0 449:2.0 453:3.0 454:1.0 458:1.0 462:6.0 467:1.0 470:1.0 475:3.0 476:1.0 477:6.0 479:8.0 484:2.0 488:7.0 492:2.0 499:3.0 C01157 5810 tocopherol alpha 1067178 237 199211 85:104.0 87:137.0 88:41.0 89:11.0 90:4.0 91:148.0 93:40.0 95:122.0 96:126.0 97:86.0 98:19.0 99:27.0 100:8.0 101:6.0 103:9.0 104:17.0 105:75.0 106:13.0 107:39.0 109:47.0 110:20.0 111:25.0 112:5.0 114:8.0 115:35.0 116:21.0 117:59.0 118:15.0 119:154.0 120:35.0 121:42.0 122:7.0 123:14.0 124:4.0 126:14.0 127:7.0 128:13.0 129:25.0 130:6.0 131:21.0 133:40.0 134:41.0 135:111.0 136:12.0 137:18.0 139:9.0 141:10.0 142:13.0 143:25.0 144:4.0 145:22.0 147:68.0 148:51.0 149:99.0 150:10.0 151:2.0 152:2.0 153:9.0 154:4.0 155:8.0 157:3.0 158:7.0 159:64.0 160:15.0 161:36.0 162:18.0 163:86.0 164:11.0 165:77.0 166:14.0 167:9.0 168:4.0 169:15.0 172:1.0 173:21.0 174:12.0 175:34.0 176:3.0 177:131.0 178:25.0 179:42.0 180:8.0 181:4.0 183:1.0 184:2.0 185:4.0 186:7.0 187:19.0 188:9.0 189:41.0 190:2.0 191:126.0 192:35.0 193:182.0 194:30.0 195:9.0 196:2.0 197:1.0 200:1.0 201:25.0 202:1.0 203:42.0 204:29.0 205:39.0 206:20.0 207:458.0 208:210.0 209:142.0 210:45.0 211:11.0 212:2.0 213:5.0 214:1.0 215:9.0 217:19.0 219:56.0 220:26.0 221:224.0 222:71.0 223:151.0 224:63.0 225:35.0 228:3.0 229:9.0 230:6.0 231:9.0 232:7.0 233:24.0 234:25.0 235:40.0 236:1407.0 237:2482.0 238:480.0 239:112.0 240:10.0 241:1.0 242:9.0 243:23.0 244:2.0 245:12.0 246:18.0 247:16.0 248:26.0 249:71.0 250:1.0 251:6.0 253:7.0 254:9.0 255:4.0 256:2.0 257:1.0 258:1.0 259:10.0 260:8.0 261:29.0 262:30.0 263:22.0 264:15.0 265:26.0 266:2.0 267:11.0 268:4.0 269:5.0 271:5.0 273:1.0 274:4.0 275:48.0 276:10.0 277:142.0 278:17.0 279:3.0 280:4.0 281:63.0 282:38.0 283:10.0 284:17.0 285:3.0 286:1.0 289:1.0 290:2.0 293:2.0 294:2.0 295:5.0 296:4.0 297:16.0 298:3.0 300:5.0 301:1.0 304:2.0 306:1.0 308:4.0 310:1.0 311:4.0 312:8.0 315:2.0 316:1.0 320:15.0 321:2.0 324:3.0 325:11.0 327:16.0 328:3.0 329:3.0 331:2.0 332:5.0 334:1.0 338:2.0 340:5.0 341:20.0 342:1.0 343:2.0 344:2.0 345:13.0 346:5.0 347:5.0 349:1.0 352:5.0 354:8.0 355:8.0 356:8.0 357:7.0 358:5.0 359:4.0 360:10.0 361:13.0 362:13.0 363:4.0 364:1.0 365:1.0 366:5.0 367:3.0 368:1.0 369:3.0 372:4.0 373:2.0 374:7.0 375:7.0 376:1.0 377:4.0 378:8.0 379:7.0 380:2.0 382:3.0 383:7.0 385:7.0 387:8.0 388:1.0 389:2.0 390:2.0 391:2.0 392:1.0 393:4.0 394:9.0 395:6.0 397:1.0 398:5.0 399:3.0 400:1.0 402:3.0 404:3.0 406:5.0 407:2.0 409:1.0 410:2.0 411:7.0 412:3.0 413:1.0 414:3.0 415:1.0 416:2.0 418:3.0 419:6.0 422:1.0 423:6.0 424:3.0 425:2.0 427:2.0 428:1.0 429:5.0 430:9.0 432:3.0 433:2.0 434:2.0 438:3.0 439:3.0 441:4.0 443:10.0 445:3.0 446:5.0 450:2.0 453:2.0 455:1.0 458:3.0 459:2.0 460:5.0 461:15.0 463:7.0 465:4.0 469:2.0 473:6.0 474:7.0 476:2.0 481:1.0 482:4.0 486:7.0 487:2.0 489:2.0 493:2.0 494:5.0 496:4.0 497:1.0 498:4.0 499:19.0 500:10.0 C02477 14985 threonine 410027 117 471756 85:240.0 86:805.0 87:760.0 88:202.0 93:1.0 98:139.0 99:221.0 100:3070.0 101:5186.0 102:1093.0 103:632.0 104:90.0 105:158.0 110:128.0 112:143.0 113:83.0 114:836.0 115:770.0 116:290.0 117:6224.0 118:810.0 119:469.0 120:11.0 128:1572.0 129:1635.0 130:1153.0 131:1138.0 132:1528.0 133:1857.0 134:418.0 135:153.0 137:41.0 139:18.0 140:3.0 142:9.0 144:182.0 145:16.0 146:160.0 147:4455.0 148:804.0 149:588.0 150:51.0 151:402.0 152:20.0 153:33.0 156:4.0 158:154.0 159:318.0 160:249.0 161:87.0 163:61.0 167:31.0 172:116.0 173:31.0 174:160.0 175:4.0 176:31.0 177:149.0 178:10.0 184:94.0 186:77.0 187:2.0 188:73.0 189:13.0 190:13.0 191:157.0 202:551.0 203:636.0 204:214.0 205:91.0 218:3629.0 219:3449.0 220:850.0 221:682.0 222:119.0 223:22.0 225:4.0 230:100.0 231:14.0 232:41.0 245:27.0 246:1.0 258:264.0 259:22.0 260:20.0 264:8.0 267:6.0 276:10.0 290:2.0 291:919.0 292:662.0 293:316.0 294:39.0 302:177.0 303:3.0 304:5.0 306:1.0 320:104.0 321:3.0 322:4.0 374:4.0 404:8.0 443:18.0 C00188 6288 threonic acid 497167 292 199262 86:2.0 89:214.0 90:4.0 92:93.0 93:57.0 95:1.0 99:8.0 100:9.0 101:144.0 102:985.0 103:1234.0 104:105.0 105:26.0 107:28.0 108:10.0 113:18.0 115:5.0 116:4.0 117:1493.0 118:105.0 119:89.0 123:1.0 127:13.0 129:137.0 130:742.0 131:341.0 132:49.0 133:624.0 134:70.0 135:7.0 143:143.0 145:1.0 147:3932.0 148:546.0 149:327.0 150:7.0 156:89.0 161:5.0 162:3.0 163:8.0 167:1.0 173:3.0 175:17.0 176:6.0 177:84.0 178:14.0 181:2.0 186:3.0 188:3.0 189:146.0 190:9.0 191:40.0 192:2.0 193:10.0 194:2.0 203:32.0 204:98.0 205:652.0 206:110.0 207:98.0 208:13.0 209:1.0 216:1.0 217:623.0 218:105.0 220:631.0 221:232.0 222:83.0 223:16.0 224:10.0 225:10.0 227:5.0 232:1.0 233:1.0 236:1.0 238:4.0 239:1.0 245:81.0 246:20.0 247:2.0 248:11.0 249:3.0 251:7.0 252:2.0 256:1.0 261:1.0 273:5.0 277:18.0 278:5.0 284:2.0 285:2.0 287:7.0 290:2.0 291:91.0 292:795.0 293:235.0 294:114.0 295:14.0 305:1.0 308:1.0 311:4.0 313:4.0 314:3.0 315:3.0 319:58.0 320:27.0 321:1.0 322:1.0 325:1.0 326:1.0 327:10.0 330:2.0 332:3.0 337:1.0 338:1.0 339:1.0 340:11.0 341:2.0 344:5.0 347:1.0 353:1.0 358:4.0 360:2.0 361:1.0 363:1.0 365:1.0 366:4.0 371:1.0 373:1.0 374:2.0 379:4.0 380:3.0 388:2.0 391:5.0 393:1.0 395:5.0 396:2.0 400:3.0 401:2.0 402:3.0 403:3.0 406:3.0 407:8.0 408:2.0 409:19.0 410:3.0 413:1.0 414:4.0 415:2.0 416:1.0 417:3.0 419:1.0 421:2.0 427:6.0 429:1.0 430:5.0 433:1.0 435:8.0 437:5.0 440:1.0 441:13.0 443:5.0 444:1.0 448:7.0 452:3.0 457:3.0 462:6.0 465:3.0 475:1.0 476:2.0 477:1.0 478:4.0 479:1.0 480:2.0 482:1.0 488:2.0 490:3.0 492:3.0 493:1.0 494:1.0 496:6.0 500:7.0 C01620 439535 threitol 467314 217 202661 85:64.0 87:55.0 88:18.0 89:326.0 90:8.0 91:65.0 92:7.0 93:590.0 95:158.0 99:56.0 101:1014.0 102:45.0 103:2102.0 104:169.0 105:112.0 110:13.0 111:1.0 113:2.0 115:101.0 116:377.0 117:1375.0 118:138.0 119:84.0 127:3.0 129:383.0 130:28.0 131:441.0 132:20.0 133:828.0 134:97.0 135:27.0 141:1.0 142:4.0 143:142.0 145:21.0 147:3667.0 148:502.0 149:315.0 151:1.0 171:1.0 175:76.0 177:24.0 180:1.0 189:420.0 190:104.0 191:289.0 192:18.0 193:16.0 200:2.0 203:7.0 204:319.0 205:607.0 206:106.0 207:54.0 215:10.0 217:1210.0 218:233.0 219:80.0 221:65.0 228:102.0 229:2.0 231:15.0 233:38.0 245:44.0 258:1.0 277:10.0 290:1.0 293:29.0 294:2.0 295:2.0 299:1.0 307:101.0 308:10.0 318:1.0 340:1.0 370:1.0 389:1.0 405:1.0 432:5.0 445:3.0 496:13.0 498:3.0 n/a 169019 taurine 556913 326 203213 85:5296.0 86:67964.0 87:10659.0 88:4801.0 89:2443.0 90:833.0 91:1200.0 92:840.0 93:3213.0 94:464.0 95:2166.0 96:416.0 97:453.0 98:3018.0 99:4183.0 100:120571.0 101:15909.0 102:10529.0 103:6292.0 104:1648.0 105:2817.0 106:695.0 107:691.0 108:338.0 109:144.0 110:385.0 111:214.0 112:384.0 113:8070.0 114:25269.0 115:11212.0 116:9628.0 117:12427.0 118:2534.0 119:7189.0 120:1053.0 121:727.0 122:1303.0 123:1687.0 124:314.0 125:254.0 126:188.0 127:338.0 128:554.0 129:2772.0 130:56127.0 131:27094.0 132:9772.0 133:77919.0 134:11753.0 135:6842.0 136:780.0 137:1139.0 138:313.0 139:276.0 140:125.0 141:207.0 142:614.0 143:363.0 144:961.0 145:660.0 146:6598.0 147:221643.0 148:34356.0 149:19639.0 150:2247.0 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230:145.0 231:1.0 232:8.0 375:5.0 phosphoethanolamine 604454 100 199628 85:49.0 86:906.0 87:125.0 88:9.0 89:44.0 90:10.0 91:10.0 92:46.0 93:8.0 96:1.0 97:1.0 98:2.0 99:6.0 100:2798.0 101:243.0 102:104.0 103:48.0 104:16.0 105:4.0 106:6.0 107:56.0 108:2.0 110:18.0 112:3.0 113:28.0 114:1229.0 115:718.0 116:154.0 117:103.0 118:25.0 119:43.0 121:28.0 122:1.0 123:2.0 126:3.0 127:3.0 128:3.0 130:400.0 131:184.0 132:25.0 133:603.0 134:41.0 135:195.0 136:12.0 137:59.0 140:1.0 141:5.0 144:3.0 145:9.0 146:17.0 147:518.0 148:83.0 149:9.0 151:30.0 156:14.0 158:3.0 159:3.0 165:12.0 167:2.0 168:2.0 169:4.0 170:3.0 172:1537.0 173:234.0 174:1603.0 175:234.0 176:122.0 177:10.0 178:7.0 179:11.0 181:62.0 182:2.0 183:4.0 184:1.0 186:6.0 187:111.0 188:949.0 189:218.0 190:66.0 191:104.0 192:12.0 193:139.0 194:24.0 195:82.0 196:7.0 197:3.0 198:2.0 202:2.0 205:12.0 207:168.0 208:24.0 209:12.0 210:15.0 211:247.0 212:17.0 213:4.0 216:1.0 221:108.0 222:12.0 223:6.0 225:83.0 226:3.0 227:2.0 228:1.0 230:3.0 235:1.0 236:1.0 238:2.0 241:1.0 243:2.0 244:2.0 247:2.0 252:1.0 253:5.0 255:3.0 256:2.0 261:1.0 262:2.0 265:5.0 267:19.0 268:3.0 269:10.0 271:2.0 274:2.0 276:2.0 281:27.0 282:8.0 283:49.0 284:4.0 285:12.0 290:1.0 295:6.0 298:59.0 299:1068.0 300:266.0 301:120.0 302:10.0 304:1.0 309:3.0 310:18.0 311:1.0 312:5.0 313:8.0 314:46.0 315:216.0 316:55.0 317:8.0 319:3.0 322:1.0 326:36.0 327:23.0 328:216.0 329:34.0 330:10.0 331:2.0 339:3.0 341:62.0 342:9.0 343:3.0 347:2.0 350:3.0 351:1.0 352:2.0 355:56.0 356:11.0 357:4.0 358:5.0 359:2.0 366:2.0 368:2.0 371:2.0 374:2.0 381:2.0 382:1.0 385:11.0 387:7.0 390:1.0 392:3.0 396:2.0 399:3.0 400:6.0 401:12.0 402:1.0 404:4.0 407:1.0 409:2.0 411:2.0 413:1.0 414:73.0 415:31.0 416:6.0 417:9.0 421:1.0 424:1.0 425:1.0 429:77.0 430:45.0 431:21.0 435:2.0 438:2.0 446:2.0 447:4.0 451:1.0 453:2.0 457:4.0 459:2.0 461:6.0 463:1.0 467:2.0 468:1.0 471:2.0 474:2.0 476:2.0 477:1.0 478:3.0 495:6.0 C00346 1015 phenylethylamine 512521 174 272665 174:9076.0 86:7261.0 100:3536.0 91:2022.0 175:1674.0 176:1495.0 130:850.0 87:811.0 250:538.0 102:323.0 162:321.0 121:278.0 105:229.0 101:228.0 110:215.0 117:213.0 116:174.0 148:170.0 160:166.0 118:157.0 158:153.0 144:144.0 131:139.0 135:139.0 107:135.0 92:107.0 177:104.0 251:96.0 149:90.0 172:89.0 134:84.0 99:76.0 104:74.0 184:68.0 88:67.0 252:64.0 299:48.0 120:45.0 159:45.0 114:44.0 106:35.0 127:29.0 143:28.0 146:28.0 173:28.0 500:27.0 113:25.0 140:25.0 89:22.0 254:21.0 379:21.0 98:20.0 304:20.0 469:18.0 198:16.0 467:16.0 85:14.0 432:14.0 494:14.0 497:14.0 312:13.0 109:11.0 318:11.0 388:11.0 129:10.0 199:10.0 258:10.0 374:10.0 223:9.0 394:9.0 402:9.0 419:9.0 141:8.0 289:8.0 293:8.0 157:6.0 303:6.0 349:6.0 353:6.0 291:5.0 111:4.0 213:4.0 275:4.0 474:4.0 485:4.0 166:3.0 200:3.0 288:3.0 333:3.0 448:3.0 300:2.0 344:2.0 434:2.0 444:2.0 481:2.0 108:1.0 128:1.0 139:1.0 259:1.0 278:1.0 311:1.0 423:1.0 459:1.0 464:1.0 476:1.0 C05332 1001 phenylalanine 537502 218 200620 86:82.0 87:10.0 88:16.0 91:7664.0 92:3828.0 93:224.0 97:7.0 100:1932.0 102:154.0 106:5.0 107:102.0 110:84.0 118:51.0 120:13.0 121:54.0 124:2.0 130:166.0 132:130.0 134:52.0 136:12.0 140:185.0 141:23.0 146:24.0 150:3.0 152:32.0 154:1108.0 155:55.0 156:76.0 160:52.0 162:15.0 172:3.0 174:14.0 176:51.0 177:74.0 178:8.0 179:2.0 184:3.0 188:251.0 192:2878.0 193:442.0 194:105.0 195:1.0 199:7.0 200:25.0 203:18.0 218:3413.0 219:516.0 220:451.0 221:36.0 223:16.0 228:8.0 230:14.0 241:76.0 244:1589.0 245:336.0 246:140.0 250:5.0 266:204.0 267:130.0 268:29.0 269:1.0 281:46.0 282:3.0 294:20.0 299:1.0 306:10.0 318:51.0 319:18.0 355:131.0 356:15.0 357:3.0 380:1.0 400:2.0 401:7.0 402:9.0 439:1.0 451:2.0 476:3.0 498:4.0 C00079 6140 pelargonic acid 399163 117 201810 85:67.0 86:17.0 87:23.0 88:4.0 89:34.0 90:10.0 91:3.0 93:8.0 94:2.0 95:1.0 96:2.0 97:57.0 98:40.0 99:72.0 100:25.0 101:41.0 105:62.0 106:3.0 107:3.0 108:3.0 109:2.0 111:20.0 112:3.0 114:3.0 115:3.0 116:88.0 117:1770.0 118:174.0 119:61.0 120:4.0 121:7.0 122:4.0 123:1.0 124:3.0 125:2.0 126:2.0 127:7.0 128:3.0 129:735.0 130:75.0 131:473.0 132:466.0 133:44.0 137:3.0 138:4.0 143:43.0 145:184.0 146:7.0 147:350.0 148:24.0 149:18.0 155:2.0 156:2.0 159:12.0 161:1.0 163:2.0 164:2.0 166:4.0 167:2.0 168:15.0 171:39.0 172:25.0 174:2.0 176:6.0 177:3.0 179:6.0 180:4.0 181:1.0 182:5.0 184:1.0 185:1.0 187:23.0 188:3.0 189:5.0 190:4.0 191:1.0 192:6.0 193:13.0 194:4.0 195:2.0 196:5.0 197:7.0 199:1.0 200:9.0 201:18.0 202:4.0 203:1.0 205:6.0 206:3.0 207:6.0 209:3.0 210:1.0 212:1.0 214:2.0 215:697.0 216:107.0 217:14.0 221:276.0 222:46.0 223:20.0 224:1.0 225:2.0 227:4.0 229:4.0 233:1.0 234:3.0 235:3.0 237:3.0 239:1.0 241:3.0 244:4.0 247:2.0 248:2.0 249:13.0 250:1.0 251:5.0 252:2.0 253:2.0 254:1.0 259:1.0 261:1.0 262:5.0 263:3.0 266:1.0 267:98.0 268:19.0 269:14.0 270:1.0 271:5.0 272:2.0 275:2.0 277:2.0 278:8.0 279:1.0 280:1.0 281:98.0 282:16.0 283:4.0 285:4.0 286:3.0 287:4.0 289:1.0 290:4.0 297:2.0 300:2.0 301:1.0 302:6.0 306:1.0 308:3.0 310:1.0 311:1.0 313:1.0 314:5.0 315:1.0 316:2.0 318:5.0 319:2.0 320:3.0 322:4.0 323:4.0 325:2.0 326:5.0 328:10.0 329:1.0 330:2.0 332:4.0 333:2.0 335:3.0 336:4.0 337:7.0 338:1.0 339:8.0 340:6.0 341:1.0 342:2.0 345:1.0 347:1.0 348:2.0 349:1.0 351:8.0 355:36.0 356:12.0 357:2.0 358:2.0 359:10.0 360:4.0 364:3.0 367:4.0 368:3.0 370:1.0 371:6.0 372:11.0 374:3.0 376:3.0 377:1.0 378:1.0 382:3.0 383:6.0 384:3.0 385:4.0 386:1.0 387:6.0 388:2.0 389:1.0 390:4.0 391:2.0 392:3.0 393:4.0 394:3.0 396:2.0 397:2.0 398:2.0 399:3.0 401:1.0 405:2.0 406:2.0 407:1.0 408:6.0 409:7.0 410:4.0 411:1.0 417:3.0 418:1.0 419:3.0 420:1.0 421:1.0 425:1.0 427:4.0 428:3.0 429:1.0 432:1.0 436:3.0 437:3.0 439:3.0 440:3.0 441:1.0 443:6.0 444:5.0 445:13.0 446:4.0 447:2.0 448:1.0 449:1.0 450:1.0 451:3.0 452:2.0 453:3.0 455:2.0 456:1.0 458:4.0 459:4.0 460:12.0 462:4.0 463:2.0 464:1.0 465:2.0 468:1.0 470:1.0 471:4.0 473:1.0 475:3.0 476:2.0 478:4.0 480:9.0 481:3.0 483:3.0 485:6.0 486:2.0 487:2.0 488:5.0 489:3.0 490:3.0 491:6.0 492:2.0 493:4.0 495:1.0 497:1.0 498:2.0 499:2.0 C01601 8158 paracetamol 538566 206 272667 206:11594.0 116:5747.0 280:4985.0 295:2719.0 91:2512.0 207:2273.0 135:1623.0 281:1339.0 223:1160.0 114:1139.0 149:1073.0 165:1062.0 105:1054.0 192:1051.0 267:860.0 150:849.0 181:834.0 180:784.0 117:779.0 208:730.0 89:715.0 133:687.0 151:686.0 282:661.0 100:587.0 193:587.0 121:574.0 86:573.0 296:529.0 107:527.0 90:522.0 115:481.0 237:470.0 92:442.0 85:439.0 166:435.0 118:433.0 163:420.0 134:377.0 179:335.0 130:324.0 106:317.0 194:313.0 176:302.0 136:279.0 93:278.0 164:272.0 204:267.0 132:265.0 148:247.0 120:244.0 137:240.0 297:239.0 95:238.0 103:238.0 146:234.0 190:222.0 254:215.0 110:192.0 268:189.0 126:185.0 119:181.0 224:177.0 239:176.0 109:173.0 104:167.0 294:167.0 87:162.0 108:155.0 123:138.0 99:136.0 238:131.0 102:123.0 122:108.0 128:106.0 160:106.0 184:102.0 98:99.0 178:82.0 124:74.0 222:73.0 94:72.0 205:71.0 283:71.0 182:68.0 111:59.0 153:54.0 156:50.0 143:47.0 167:40.0 113:39.0 162:37.0 209:36.0 225:31.0 177:30.0 240:30.0 138:29.0 170:29.0 236:25.0 97:24.0 171:24.0 284:23.0 96:21.0 195:20.0 161:19.0 251:19.0 278:18.0 152:15.0 230:14.0 172:12.0 245:12.0 246:9.0 266:9.0 333:9.0 229:8.0 140:7.0 231:7.0 189:6.0 232:6.0 201:5.0 260:5.0 141:4.0 168:4.0 261:4.0 321:4.0 215:3.0 319:3.0 320:3.0 125:2.0 183:2.0 186:2.0 216:2.0 247:2.0 334:2.0 214:1.0 242:1.0 288:1.0 349:1.0 409:1.0 C06804 1983 parabanic acid NIST 464937 100 223933 86:760.0 87:65.0 88:87.0 94:213.0 96:4.0 97:435.0 98:399.0 100:7361.0 101:231.0 102:286.0 109:28.0 110:248.0 114:5.0 116:43.0 118:15.0 124:580.0 129:38.0 132:97.0 134:286.0 140:653.0 143:31.0 144:8.0 146:18.0 147:520.0 153:15.0 157:6.0 158:254.0 159:29.0 160:33.0 167:4.0 169:57.0 171:134.0 172:686.0 173:72.0 174:808.0 175:71.0 176:4.0 184:644.0 187:607.0 188:272.0 190:21.0 191:112.0 199:122.0 202:21.0 204:17.0 212:53.0 214:339.0 215:156.0 216:31.0 219:57.0 227:255.0 228:26.0 229:96.0 230:43.0 231:31.0 241:24.0 242:8.0 243:787.0 244:124.0 256:50.0 258:168.0 266:13.0 271:137.0 278:139.0 292:42.0 293:12.0 305:30.0 307:5.0 309:250.0 310:17.0 311:8.0 313:7.0 329:351.0 330:111.0 331:23.0 362:1.0 383:1.0 433:6.0 C00802 67126 palmitoleic acid 704757 129 367937 85:1853.0 89:767.0 91:750.0 93:1248.0 94:1120.0 95:4936.0 96:8061.0 97:4564.0 98:4021.0 99:949.0 101:72.0 103:788.0 105:1047.0 107:12.0 108:766.0 109:2224.0 110:1708.0 111:1459.0 112:505.0 113:381.0 115:40.0 116:2737.0 117:36477.0 118:4042.0 119:1835.0 120:58.0 121:788.0 122:158.0 123:2268.0 124:1034.0 125:494.0 129:14120.0 130:1830.0 131:2818.0 132:3139.0 133:1457.0 134:1921.0 135:277.0 136:555.0 137:955.0 138:603.0 139:231.0 140:43.0 141:312.0 142:179.0 143:1200.0 145:5521.0 146:252.0 147:1300.0 148:308.0 149:150.0 151:551.0 152:1796.0 153:306.0 155:1995.0 156:155.0 157:428.0 158:1.0 159:662.0 165:75.0 166:268.0 167:8.0 169:586.0 170:59.0 171:1353.0 172:179.0 173:229.0 183:518.0 184:32.0 185:2441.0 186:235.0 187:58.0 189:87.0 191:1349.0 192:108.0 194:916.0 195:211.0 197:83.0 199:1574.0 200:63.0 201:293.0 203:83.0 204:923.0 205:255.0 213:262.0 214:22.0 215:84.0 217:2013.0 218:513.0 219:148.0 220:6.0 221:262.0 227:167.0 229:52.0 230:58.0 232:3.0 236:536.0 237:66.0 243:16.0 244:67.0 249:18.0 255:54.0 265:105.0 267:85.0 271:19.0 279:3.0 280:1.0 291:25.0 293:12.0 294:42.0 299:3.0 300:3.0 305:1618.0 306:430.0 307:197.0 311:1952.0 312:400.0 313:85.0 318:1792.0 319:506.0 320:195.0 321:18.0 323:11.0 326:234.0 328:39.0 341:1.0 368:4.0 391:4.0 393:101.0 394:29.0 408:11.0 430:24.0 431:32.0 461:19.0 462:15.0 475:6.0 C08362 445638 palmitic acid 713542 313 199173 85:2250.0 86:1007.0 87:742.0 88:528.0 89:1945.0 90:301.0 91:636.0 92:101.0 93:1586.0 94:168.0 95:4041.0 96:575.0 97:3248.0 98:2766.0 99:1825.0 100:304.0 101:1083.0 102:274.0 103:304.0 104:12.0 105:2043.0 106:166.0 107:778.0 108:64.0 109:1030.0 110:215.0 111:1426.0 112:625.0 113:304.0 114:78.0 115:635.0 116:3922.0 117:63198.0 118:6147.0 119:2716.0 120:150.0 121:455.0 122:57.0 123:424.0 124:107.0 125:365.0 126:207.0 127:347.0 128:249.0 129:27721.0 130:3578.0 131:10161.0 132:21970.0 133:5002.0 134:1207.0 135:500.0 136:44.0 137:107.0 138:55.0 139:199.0 140:153.0 141:202.0 142:254.0 143:7652.0 144:893.0 145:12272.0 146:1585.0 147:4516.0 148:646.0 149:557.0 150:52.0 151:58.0 152:16.0 153:166.0 154:176.0 155:149.0 156:24.0 157:598.0 158:85.0 159:1144.0 160:183.0 161:57.0 163:38.0 164:4.0 165:6.0 166:11.0 167:107.0 168:85.0 169:181.0 170:21.0 171:1015.0 172:154.0 173:364.0 174:157.0 175:38.0 176:5.0 177:59.0 178:17.0 179:18.0 180:17.0 181:134.0 182:98.0 183:50.0 184:9.0 185:1316.0 186:209.0 187:867.0 188:236.0 189:86.0 190:12.0 191:100.0 192:14.0 193:36.0 194:26.0 195:186.0 196:64.0 197:194.0 198:25.0 199:332.0 200:64.0 201:1997.0 202:347.0 203:110.0 204:126.0 205:52.0 206:18.0 207:128.0 208:24.0 209:68.0 210:22.0 211:21.0 212:4.0 213:309.0 214:50.0 215:277.0 216:94.0 217:1533.0 218:267.0 219:164.0 220:17.0 221:72.0 222:4.0 223:9.0 224:22.0 225:19.0 226:10.0 227:329.0 228:72.0 229:378.0 230:92.0 231:57.0 232:20.0 233:11.0 234:3.0 235:6.0 237:20.0 238:9.0 239:36.0 240:2.0 241:163.0 242:43.0 243:422.0 244:90.0 245:183.0 246:25.0 247:8.0 252:1.0 253:2.0 254:10.0 255:82.0 256:33.0 257:247.0 258:59.0 259:16.0 260:1.0 261:1.0 265:2.0 269:510.0 270:177.0 271:223.0 272:59.0 273:11.0 274:8.0 275:9.0 276:6.0 277:3.0 278:4.0 279:1.0 280:1.0 281:3.0 282:6.0 283:88.0 284:44.0 285:651.0 286:239.0 287:90.0 288:10.0 289:6.0 290:39.0 292:5.0 293:3.0 294:11.0 296:1.0 297:9.0 298:5.0 299:102.0 300:45.0 301:14.0 303:14.0 304:5.0 305:511.0 306:154.0 307:68.0 308:9.0 311:32.0 312:203.0 313:8356.0 314:3060.0 315:756.0 316:147.0 317:12.0 318:3.0 319:12.0 320:2.0 327:39.0 328:557.0 329:239.0 330:51.0 331:32.0 332:23.0 333:624.0 334:219.0 335:109.0 336:23.0 337:6.0 338:2.0 341:3.0 343:8.0 344:3.0 345:4.0 346:1.0 348:4.0 349:3.0 350:2.0 351:3.0 352:2.0 355:2.0 358:18.0 359:48.0 360:14.0 361:4.0 362:3.0 364:2.0 365:1.0 367:4.0 369:4.0 373:2.0 374:2.0 383:2.0 385:3.0 386:1.0 387:51.0 388:27.0 389:6.0 393:2.0 396:2.0 400:4.0 401:9.0 402:11.0 403:13.0 405:1.0 406:1.0 407:2.0 408:4.0 410:1.0 412:4.0 418:2.0 420:2.0 424:3.0 426:1.0 427:4.0 428:4.0 431:1.0 434:6.0 437:2.0 439:2.0 441:1.0 442:6.0 443:2.0 444:2.0 446:2.0 449:1.0 450:1.0 453:6.0 456:1.0 460:3.0 461:5.0 462:6.0 463:2.0 464:2.0 465:2.0 470:1.0 472:3.0 476:9.0 477:25.0 478:29.0 479:4.0 481:2.0 482:1.0 483:3.0 484:1.0 487:2.0 491:1.0 492:2.0 494:4.0 495:3.0 497:4.0 498:1.0 499:3.0 C00249 985 p-cresol 280634 165 368008 85:567.0 86:4068.0 89:2085.0 90:2012.0 91:14040.0 92:364.0 93:84.0 94:243.0 95:549.0 98:98.0 100:3583.0 103:13.0 104:1157.0 105:1246.0 106:1662.0 107:11616.0 108:6314.0 109:1843.0 110:10582.0 111:441.0 113:312.0 115:499.0 117:184.0 118:1235.0 119:461.0 121:156.0 124:65.0 126:665.0 127:2140.0 128:29.0 129:41.0 130:13182.0 131:2001.0 132:1014.0 134:42490.0 135:3389.0 136:1595.0 137:845.0 138:229.0 140:93.0 142:66.0 143:1859.0 147:31566.0 148:4598.0 149:9218.0 150:1140.0 151:136.0 152:160.0 156:23.0 160:175.0 162:96.0 163:692.0 164:361.0 165:26410.0 166:4487.0 167:1216.0 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180 705166 85:1845.0 86:444.0 88:5.0 90:1350.0 91:247.0 92:258.0 93:262.0 94:152.0 95:377.0 96:685.0 97:740.0 98:169.0 99:6812.0 100:392.0 101:87.0 105:410.0 106:16457.0 107:1396.0 108:123.0 109:234.0 110:102.0 111:91.0 112:35.0 113:367.0 120:288.0 122:247.0 123:289.0 124:36.0 125:109.0 126:909.0 127:19544.0 128:1161.0 130:119.0 131:353.0 135:86.0 136:13161.0 137:1949.0 138:634.0 139:151.0 140:474.0 148:127.0 149:120.0 150:22.0 151:48.0 153:284.0 154:7.0 155:40.0 162:2.0 164:35.0 165:50.0 166:10.0 167:159.0 179:69.0 180:23554.0 181:3502.0 182:1207.0 183:99.0 184:47.0 186:11.0 191:8.0 194:95.0 195:847.0 196:110.0 211:155.0 212:11.0 225:44.0 272:20.0 283:1.0 285:8.0 299:406.0 300:48.0 301:63.0 314:101.0 325:21.0 328:40.0 331:1.0 340:3.0 341:33.0 342:23.0 344:23.0 357:12.0 358:3.0 359:63.0 360:17.0 361:23.0 364:1.0 373:41.0 376:1.0 380:13.0 403:4.0 407:2.0 409:1.0 419:1.0 420:2.0 441:5.0 442:16.0 445:3.0 492:5.0 naproxen 736205 185 473454 85:104.0 86:196.0 87:72.0 88:238.0 89:268.0 90:3.0 91:55.0 97:12.0 98:225.0 99:166.0 100:173.0 101:192.0 102:162.0 103:2206.0 104:187.0 105:3.0 111:14.0 112:4.0 113:324.0 114:509.0 115:2462.0 116:990.0 117:299.0 118:20.0 119:20.0 125:14.0 126:290.0 127:309.0 128:498.0 129:297.0 130:51.0 136:6.0 139:689.0 140:198.0 141:3289.0 142:1196.0 143:188.0 144:437.0 145:8.0 146:489.0 150:34.0 151:246.0 152:835.0 153:1342.0 154:928.0 155:560.0 156:57.0 157:133.0 158:212.0 159:22.0 160:460.0 161:66.0 167:33.0 168:81.0 169:1015.0 170:1719.0 171:296.0 172:107.0 173:30.0 174:2798.0 175:325.0 176:78.0 181:23.0 183:154.0 184:1075.0 185:5741.0 186:915.0 187:153.0 188:554.0 189:55.0 190:4.0 192:1.0 197:22.0 198:37.0 199:27.0 200:11.0 205:34.0 211:1.0 212:72.0 213:46.0 215:40.0 216:17.0 217:23.0 227:145.0 228:43.0 229:32.0 232:619.0 233:107.0 234:28.0 240:4.0 241:21.0 242:3.0 243:3431.0 244:844.0 245:179.0 255:16.0 259:10.0 260:27.0 261:4.0 262:381.0 263:81.0 264:50.0 265:10.0 272:3.0 273:3.0 276:69.0 277:2.0 287:618.0 288:182.0 289:2.0 290:1092.0 291:307.0 292:76.0 302:1195.0 303:299.0 304:77.0 319:10.0 339:16.0 343:2.0 347:87.0 348:10.0 351:6.0 456:24.0 464:16.0 C01517 1302 N-methylalanine 286258 130 205663 86:191.0 87:45.0 88:27.0 89:4.0 91:12.0 93:41.0 94:19.0 96:29.0 97:6.0 98:152.0 99:11.0 100:465.0 101:117.0 102:65.0 103:157.0 104:2.0 105:14.0 106:6.0 107:6.0 109:9.0 111:4.0 112:19.0 113:12.0 114:188.0 115:78.0 116:14.0 117:66.0 118:19.0 119:22.0 120:1.0 121:4.0 126:6.0 127:21.0 128:25.0 129:26.0 130:6974.0 131:948.0 132:339.0 133:185.0 134:29.0 135:1.0 136:1.0 140:12.0 141:2.0 142:112.0 143:14.0 144:8.0 145:5.0 146:8.0 147:1084.0 148:182.0 149:60.0 150:4.0 151:1.0 153:11.0 154:13.0 155:8.0 158:15.0 159:1.0 160:14.0 162:2.0 163:15.0 164:1.0 165:1.0 166:2.0 168:5.0 170:1.0 171:8.0 174:20.0 177:7.0 178:3.0 180:1.0 183:1.0 187:6.0 189:2.0 191:3.0 194:5.0 197:5.0 198:7.0 200:2.0 202:6.0 203:2.0 204:201.0 205:37.0 206:9.0 207:5.0 208:18.0 209:1.0 210:1.0 213:1.0 215:2.0 216:6.0 218:73.0 219:12.0 220:1.0 221:9.0 222:9.0 223:1.0 225:17.0 227:2.0 228:4.0 229:1.0 231:1.0 232:24.0 233:6.0 235:1.0 236:8.0 237:3.0 238:10.0 243:1.0 244:7.0 245:2.0 246:7.0 247:9.0 248:1.0 249:4.0 250:5.0 252:7.0 253:1.0 254:3.0 255:7.0 256:4.0 258:10.0 259:5.0 260:4.0 267:1.0 268:7.0 269:1.0 272:7.0 273:1.0 275:2.0 277:3.0 282:10.0 283:3.0 285:3.0 286:8.0 290:11.0 292:10.0 299:2.0 300:4.0 302:2.0 303:4.0 304:12.0 307:17.0 308:4.0 311:7.0 312:20.0 319:2.0 320:7.0 322:2.0 323:1.0 328:5.0 329:4.0 330:11.0 331:4.0 332:3.0 333:2.0 336:5.0 337:1.0 339:5.0 340:1.0 341:8.0 342:2.0 343:1.0 345:2.0 347:5.0 350:5.0 353:4.0 354:14.0 355:2.0 356:8.0 359:5.0 360:3.0 361:1.0 362:2.0 363:1.0 366:7.0 367:9.0 369:2.0 370:4.0 372:7.0 377:9.0 378:5.0 380:8.0 381:2.0 382:4.0 386:1.0 391:5.0 392:5.0 393:2.0 394:5.0 396:7.0 397:10.0 398:2.0 401:4.0 402:3.0 404:9.0 406:2.0 408:2.0 409:1.0 410:4.0 411:2.0 412:1.0 414:10.0 415:6.0 419:10.0 420:4.0 421:4.0 423:2.0 424:2.0 425:2.0 427:4.0 428:18.0 429:1.0 431:2.0 432:11.0 433:10.0 434:7.0 435:3.0 438:1.0 439:3.0 440:7.0 441:4.0 444:3.0 447:5.0 448:5.0 452:9.0 455:2.0 456:2.0 457:10.0 459:2.0 462:2.0 463:6.0 467:4.0 469:16.0 470:7.0 471:3.0 474:3.0 477:9.0 478:3.0 479:2.0 480:4.0 483:5.0 484:13.0 486:2.0 488:1.0 489:3.0 490:2.0 491:4.0 493:5.0 494:5.0 495:7.0 496:11.0 497:8.0 498:6.0 499:4.0 500:5.0 C02721 5288725 N-acetylmannosamine 735289 205 507661 85:76.0 87:1.0 89:468.0 97:4.0 100:79.0 101:18.0 103:1726.0 104:127.0 105:90.0 114:608.0 115:30.0 117:609.0 119:5.0 129:647.0 130:31.0 131:79.0 133:585.0 135:5.0 141:38.0 142:9.0 143:60.0 144:13.0 147:2236.0 148:239.0 149:208.0 157:868.0 158:82.0 159:27.0 160:2.0 163:11.0 169:17.0 170:1.0 172:62.0 173:111.0 189:123.0 190:36.0 191:217.0 201:45.0 202:14.0 204:195.0 205:2236.0 206:352.0 207:208.0 208:11.0 217:1058.0 218:166.0 219:67.0 229:252.0 230:104.0 231:5.0 232:21.0 256:11.0 262:190.0 263:72.0 267:4.0 278:10.0 283:2.0 286:10.0 291:4.0 305:94.0 308:7.0 319:2068.0 320:647.0 321:278.0 322:17.0 332:5.0 333:2.0 336:2.0 376:1.0 404:5.0 N-acetylglycine NIST 356109 174 386210 86:561.0 87:403.0 88:644.0 89:35.0 99:219.0 100:176.0 101:274.0 102:648.0 104:5441.0 105:335.0 106:5.0 107:486.0 110:168.0 114:460.0 116:32.0 117:38.0 121:7.0 127:384.0 130:6095.0 131:81.0 132:3092.0 133:35.0 136:105.0 138:17.0 139:26.0 143:55.0 144:59.0 145:3349.0 146:531.0 171:15.0 174:3449.0 175:233.0 176:69.0 180:58.0 182:18.0 184:378.0 195:12.0 199:51.0 207:70.0 211:93.0 241:33.0 242:3.0 257:5.0 265:4.0 266:16.0 272:13.0 280:3.0 286:5.0 288:15.0 293:7.0 299:432.0 300:155.0 301:47.0 311:4.0 312:7.0 314:86.0 315:32.0 316:8.0 318:5.0 320:15.0 322:37.0 327:13.0 328:21.0 337:9.0 339:4.0 344:4.0 349:3.0 350:14.0 352:7.0 360:12.0 361:25.0 366:5.0 370:15.0 371:12.0 372:2.0 373:15.0 375:8.0 380:24.0 393:7.0 394:8.0 395:20.0 397:23.0 398:4.0 402:3.0 406:6.0 413:5.0 420:14.0 425:6.0 427:42.0 432:24.0 434:8.0 441:11.0 442:6.0 445:10.0 448:1.0 453:8.0 454:1.0 455:12.0 456:20.0 457:8.0 463:12.0 465:9.0 468:6.0 472:10.0 479:6.0 480:4.0 481:7.0 482:25.0 483:29.0 484:49.0 490:7.0 492:1.0 493:6.0 496:29.0 n/a 10972 N-acetylglutamate 477593 158 212819 85:894.0 86:85.0 87:42.0 98:52.0 100:126.0 101:42.0 102:4.0 103:263.0 104:42.0 111:26.0 112:51.0 114:54.0 115:6.0 116:379.0 124:16.0 129:33.0 130:234.0 131:37.0 140:347.0 141:46.0 142:78.0 156:173.0 157:662.0 158:1049.0 159:132.0 160:20.0 169:37.0 186:403.0 187:49.0 201:10.0 205:14.0 217:152.0 218:29.0 221:5.0 223:47.0 279:8.0 317:10.0 341:7.0 354:12.0 360:5.0 361:4.0 383:4.0 396:17.0 402:20.0 403:11.0 415:5.0 423:13.0 438:21.0 449:9.0 454:10.0 457:19.0 474:1.0 483:3.0 C00624 70914 myristic acid 634543 285 199929 85:416.0 86:210.0 87:140.0 88:111.0 89:675.0 90:120.0 92:132.0 93:183.0 94:22.0 95:657.0 96:62.0 97:455.0 98:384.0 99:309.0 100:253.0 101:342.0 102:103.0 103:393.0 104:2.0 105:426.0 106:30.0 107:104.0 108:4.0 109:155.0 110:23.0 111:174.0 112:80.0 113:55.0 114:42.0 115:56.0 116:921.0 117:10900.0 118:1035.0 119:428.0 120:34.0 121:45.0 122:6.0 123:38.0 124:10.0 125:32.0 126:31.0 128:28.0 129:4523.0 130:587.0 131:1848.0 132:3305.0 133:663.0 134:216.0 136:6.0 137:3.0 139:22.0 140:13.0 141:22.0 142:23.0 143:1314.0 144:140.0 145:1748.0 146:229.0 147:133.0 148:74.0 149:144.0 151:3.0 152:1.0 154:26.0 155:11.0 156:25.0 157:85.0 159:143.0 160:42.0 161:9.0 162:6.0 163:19.0 167:45.0 168:6.0 170:3.0 171:134.0 176:2.0 178:1.0 179:6.0 181:21.0 184:15.0 185:170.0 186:33.0 187:100.0 188:158.0 189:65.0 190:15.0 193:7.0 194:4.0 196:2.0 198:10.0 199:41.0 200:2.0 201:252.0 202:42.0 205:4.0 206:11.0 208:2.0 209:1.0 211:9.0 213:24.0 214:9.0 215:46.0 222:6.0 223:1.0 224:5.0 227:18.0 228:4.0 229:13.0 230:3.0 235:13.0 237:2.0 238:1.0 239:2.0 240:8.0 241:96.0 242:27.0 243:43.0 244:5.0 246:6.0 248:20.0 250:5.0 253:6.0 255:7.0 257:76.0 258:29.0 260:2.0 262:21.0 263:10.0 264:89.0 265:17.0 266:3.0 267:2.0 268:5.0 270:4.0 271:14.0 273:3.0 274:6.0 275:1.0 276:7.0 277:2.0 280:12.0 283:4.0 284:20.0 285:1645.0 286:366.0 287:106.0 288:23.0 290:27.0 291:6.0 292:8.0 298:1.0 299:2.0 300:70.0 301:22.0 302:7.0 304:1.0 309:3.0 313:1.0 320:10.0 323:2.0 326:3.0 328:3.0 330:4.0 333:6.0 336:8.0 337:2.0 339:3.0 344:1.0 346:3.0 347:4.0 350:1.0 351:2.0 355:6.0 357:5.0 358:1.0 360:1.0 363:1.0 365:1.0 366:2.0 367:1.0 368:8.0 369:1.0 370:3.0 371:4.0 372:4.0 373:3.0 374:2.0 375:2.0 376:2.0 377:3.0 378:8.0 379:3.0 383:4.0 388:9.0 389:4.0 390:1.0 394:1.0 402:8.0 404:3.0 406:3.0 409:2.0 413:2.0 418:4.0 419:4.0 421:3.0 423:4.0 425:3.0 428:1.0 430:1.0 432:5.0 434:4.0 435:2.0 436:1.0 440:1.0 442:3.0 443:7.0 444:4.0 445:2.0 446:2.0 448:2.0 449:3.0 450:4.0 451:6.0 453:2.0 456:2.0 457:6.0 458:3.0 460:1.0 464:4.0 465:7.0 466:1.0 469:4.0 471:2.0 475:2.0 476:3.0 481:1.0 484:4.0 489:2.0 491:1.0 494:1.0 495:1.0 496:1.0 498:1.0 500:2.0 C06424 11005 methylhexadecanoic acid 750645 117 200398 85:187.0 86:54.0 89:175.0 90:1.0 91:361.0 92:175.0 93:183.0 94:2.0 95:381.0 96:39.0 97:330.0 98:279.0 99:150.0 101:110.0 102:6.0 103:220.0 104:21.0 105:252.0 106:25.0 107:46.0 109:123.0 111:229.0 112:81.0 113:22.0 115:43.0 116:481.0 117:7486.0 118:650.0 119:283.0 121:27.0 123:8.0 125:25.0 126:6.0 127:7.0 128:32.0 129:3530.0 130:400.0 131:1108.0 132:2550.0 133:534.0 134:89.0 135:24.0 140:4.0 141:10.0 143:176.0 144:6.0 145:1391.0 146:175.0 147:196.0 152:8.0 154:15.0 155:11.0 157:58.0 159:116.0 160:3.0 166:1.0 167:14.0 168:6.0 171:59.0 172:9.0 174:2.0 177:3.0 181:4.0 185:110.0 186:7.0 187:67.0 188:5.0 199:13.0 200:13.0 201:183.0 203:2.0 205:19.0 209:1.0 213:18.0 215:5.0 217:99.0 221:5.0 224:2.0 227:28.0 228:2.0 229:5.0 240:1.0 241:9.0 242:5.0 243:41.0 251:1.0 252:3.0 257:31.0 258:3.0 266:4.0 268:1.0 272:3.0 274:12.0 275:1.0 277:1.0 283:47.0 284:18.0 285:11.0 299:43.0 300:4.0 307:2.0 313:3.0 319:28.0 326:26.0 327:771.0 328:254.0 329:63.0 332:2.0 333:1.0 334:2.0 342:55.0 343:17.0 345:2.0 347:3.0 364:2.0 365:2.0 372:1.0 386:1.0 391:1.0 393:2.0 397:1.0 407:1.0 410:2.0 411:1.0 426:3.0 436:3.0 445:1.0 446:1.0 450:1.0 458:4.0 460:3.0 462:6.0 470:4.0 477:2.0 479:1.0 483:7.0 485:1.0 487:1.0 490:1.0 491:1.0 492:2.0 n/a 10465 methionine sulfoxide 637775 128 218901 86:65.0 87:5.0 88:44.0 89:23.0 90:94.0 91:111.0 94:5.0 96:5.0 97:95.0 98:12.0 99:29.0 100:441.0 101:64.0 102:125.0 104:54.0 105:40.0 106:10.0 107:1.0 108:8.0 110:129.0 112:71.0 113:34.0 114:65.0 115:19.0 118:43.0 119:33.0 120:5.0 121:1.0 125:2.0 126:6.0 128:2805.0 129:420.0 130:130.0 131:25.0 132:30.0 134:18.0 135:11.0 136:16.0 140:983.0 141:35.0 143:4.0 145:31.0 147:459.0 148:56.0 149:10.0 150:12.0 151:7.0 152:2.0 153:4.0 155:15.0 156:140.0 158:21.0 160:39.0 161:6.0 163:8.0 164:6.0 166:8.0 168:6.0 171:2.0 172:50.0 173:24.0 174:62.0 175:29.0 176:4.0 177:23.0 178:1.0 180:5.0 182:13.0 184:4.0 185:3.0 186:8.0 188:49.0 189:23.0 190:11.0 191:58.0 192:14.0 193:9.0 200:8.0 201:9.0 202:99.0 204:29.0 205:40.0 206:31.0 207:30.0 208:2.0 214:7.0 215:3.0 216:8.0 218:89.0 219:12.0 220:11.0 221:30.0 222:6.0 223:3.0 226:1.0 228:1.0 229:5.0 230:6.0 231:23.0 232:10.0 233:2.0 235:5.0 236:1.0 240:3.0 241:1.0 242:3.0 243:7.0 244:13.0 245:2.0 246:5.0 247:2.0 248:21.0 249:1.0 257:2.0 258:2.0 261:5.0 262:14.0 263:19.0 264:5.0 265:4.0 270:2.0 275:1.0 276:23.0 277:27.0 278:18.0 279:12.0 280:3.0 286:1.0 288:6.0 289:2.0 290:1.0 291:19.0 292:4.0 293:2.0 301:358.0 302:49.0 303:44.0 304:2.0 305:4.0 306:6.0 307:32.0 308:45.0 309:8.0 310:7.0 318:5.0 319:7.0 322:5.0 330:2.0 332:2.0 333:5.0 334:9.0 335:13.0 336:4.0 337:2.0 350:1.0 352:14.0 364:12.0 365:10.0 366:4.0 404:16.0 410:1.0 419:1.0 479:6.0 C02989 158980 methionine 483425 176 200533 86:21.0 88:3.0 90:8.0 92:12.0 95:10.0 100:164.0 101:1.0 102:9.0 103:70.0 104:5.0 105:26.0 106:4.0 107:16.0 110:25.0 112:1.0 113:3.0 114:41.0 115:3.0 127:6.0 128:694.0 129:60.0 130:54.0 132:10.0 134:7.0 139:4.0 143:1.0 147:79.0 148:18.0 149:2.0 150:2.0 158:1.0 161:1.0 171:1.0 174:2.0 176:685.0 177:74.0 178:29.0 179:4.0 180:1.0 184:1.0 188:16.0 189:2.0 199:2.0 202:19.0 204:1.0 217:42.0 218:20.0 219:46.0 220:2.0 221:4.0 228:3.0 229:2.0 230:1.0 232:127.0 250:11.0 253:1.0 261:6.0 263:2.0 265:3.0 270:1.0 274:6.0 279:2.0 287:1.0 293:10.0 294:1.0 314:6.0 316:3.0 325:1.0 333:6.0 334:1.0 341:1.0 355:4.0 366:5.0 369:2.0 382:4.0 386:1.0 407:1.0 412:1.0 419:1.0 430:2.0 432:1.0 443:4.0 446:3.0 447:4.0 451:2.0 455:2.0 466:1.0 472:3.0 475:3.0 497:4.0 C00073 6137 methanolphosphate 290941 241 199608 85:656.0 86:16.0 87:2.0 88:7.0 89:633.0 90:133.0 91:194.0 92:35.0 93:26.0 94:17.0 95:14.0 96:13.0 97:27.0 98:467.0 99:151.0 100:20.0 101:5.0 102:3.0 103:172.0 104:29.0 105:127.0 106:32.0 107:116.0 108:128.0 109:64.0 110:23.0 111:14.0 112:32.0 113:66.0 114:1.0 115:219.0 116:8.0 117:95.0 118:29.0 119:346.0 120:25.0 121:198.0 122:33.0 123:132.0 124:3.0 125:2.0 126:7.0 130:20.0 131:61.0 133:1490.0 134:187.0 135:774.0 136:76.0 137:226.0 138:17.0 139:28.0 140:53.0 141:51.0 142:9.0 143:7.0 145:6.0 146:14.0 147:30.0 148:32.0 149:32.0 150:15.0 151:99.0 152:9.0 153:19.0 154:8.0 155:1.0 157:4.0 161:1.0 163:1373.0 164:200.0 165:148.0 166:17.0 167:113.0 169:17.0 170:4.0 172:3.0 173:3.0 175:1.0 176:3.0 177:10.0 178:5.0 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487:7.0 488:1.0 489:4.0 491:1.0 492:2.0 493:1.0 495:5.0 496:4.0 497:3.0 500:3.0 n/a 13130 mannitol 665530 103 241287 85:36770.0 86:311517.0 87:35013.0 88:89513.0 89:38308.0 90:9907.0 91:5061.0 92:2319.0 93:4622.0 94:10270.0 95:6324.0 96:8492.0 97:16544.0 98:31849.0 99:25055.0 100:340682.0 101:57020.0 102:77756.0 103:194744.0 104:19914.0 105:13032.0 106:2695.0 107:4240.0 108:3305.0 109:4340.0 110:17200.0 111:11127.0 112:62436.0 113:23761.0 114:46842.0 115:48059.0 116:30372.0 117:121945.0 118:18499.0 119:17612.0 120:4476.0 121:2578.0 122:980.0 123:3290.0 124:8463.0 125:6707.0 126:33590.0 127:11086.0 128:174092.0 129:101315.0 130:87101.0 131:72352.0 132:49428.0 133:96622.0 134:15728.0 135:9278.0 136:3439.0 137:2367.0 138:5793.0 139:10791.0 140:34172.0 141:10923.0 142:21302.0 143:13882.0 145:3378.0 146:28008.0 147:291964.0 148:46314.0 149:28986.0 150:6990.0 151:8823.0 152:2842.0 153:32241.0 154:947827.0 155:254115.0 156:510572.0 157:125101.0 158:36663.0 159:7331.0 160:17494.0 161:6107.0 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478:29.0 487:31.0 488:28.0 489:241.0 490:24.0 491:71.0 492:6.0 498:17.0 500:15.0 maltotriose 1177212 204 203245 85:97.0 86:25.0 87:89.0 88:46.0 89:718.0 90:51.0 94:2.0 95:3.0 97:191.0 98:5.0 99:78.0 100:204.0 101:321.0 102:188.0 103:3032.0 104:267.0 105:350.0 106:25.0 107:18.0 108:2.0 109:138.0 110:4.0 111:63.0 112:17.0 113:80.0 114:74.0 115:93.0 116:165.0 117:1875.0 118:168.0 119:96.0 120:16.0 121:7.0 125:5.0 126:8.0 127:45.0 128:40.0 129:2246.0 130:324.0 131:423.0 132:46.0 133:739.0 134:98.0 135:41.0 136:2.0 139:17.0 140:10.0 141:55.0 142:112.0 143:403.0 144:52.0 145:123.0 146:8.0 147:3899.0 148:599.0 149:449.0 150:44.0 151:24.0 152:6.0 153:64.0 154:14.0 155:285.0 156:48.0 157:407.0 158:71.0 159:66.0 160:626.0 161:128.0 162:20.0 163:95.0 164:1.0 165:39.0 166:1.0 167:22.0 168:12.0 169:1401.0 170:192.0 171:132.0 172:37.0 173:93.0 174:23.0 175:49.0 177:37.0 179:10.0 180:3.0 181:11.0 182:14.0 183:110.0 184:11.0 185:15.0 186:28.0 187:20.0 188:7.0 189:531.0 190:108.0 191:972.0 192:157.0 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392:4.0 394:3.0 395:3.0 397:21.0 398:3.0 399:15.0 400:4.0 401:11.0 402:2.0 403:2.0 404:3.0 405:2.0 406:4.0 409:4.0 411:1.0 412:6.0 413:2.0 415:5.0 418:2.0 419:1.0 420:2.0 422:5.0 423:6.0 424:22.0 425:241.0 426:201.0 427:55.0 428:16.0 430:15.0 431:1.0 432:2.0 434:3.0 437:6.0 438:5.0 439:9.0 440:68.0 441:56.0 442:25.0 444:4.0 446:2.0 448:3.0 449:3.0 450:3.0 451:1.0 454:4.0 455:1.0 461:6.0 463:2.0 464:2.0 465:2.0 466:1.0 469:5.0 471:2.0 472:2.0 475:7.0 477:6.0 478:2.0 479:7.0 480:1.0 482:1.0 483:3.0 486:2.0 490:11.0 494:6.0 495:5.0 496:5.0 497:3.0 498:2.0 500:4.0 C08320 11197 levoglucosan 569799 204 199201 85:466.0 86:80.0 87:101.0 88:30.0 89:186.0 90:11.0 91:69.0 93:36.0 94:26.0 95:59.0 96:110.0 97:529.0 98:179.0 99:235.0 100:83.0 101:784.0 102:50.0 103:1304.0 104:116.0 105:98.0 107:28.0 108:28.0 109:81.0 110:142.0 111:297.0 112:66.0 113:414.0 114:113.0 115:233.0 116:440.0 117:659.0 118:70.0 119:141.0 120:15.0 121:11.0 122:8.0 123:8.0 124:34.0 125:62.0 127:232.0 128:50.0 129:1083.0 130:160.0 131:437.0 132:68.0 133:880.0 134:112.0 135:91.0 136:10.0 137:22.0 138:21.0 139:31.0 140:41.0 141:60.0 142:165.0 143:451.0 144:40.0 145:48.0 146:24.0 147:1794.0 148:250.0 149:323.0 150:30.0 151:19.0 152:43.0 153:33.0 154:21.0 155:177.0 156:26.0 157:52.0 158:1.0 159:69.0 160:27.0 161:211.0 162:21.0 163:35.0 164:9.0 165:10.0 166:9.0 167:8.0 168:28.0 169:67.0 170:38.0 171:135.0 172:9.0 173:11.0 174:20.0 175:33.0 177:108.0 178:14.0 179:21.0 181:1.0 182:2.0 183:40.0 184:12.0 185:2.0 187:10.0 188:3.0 189:1028.0 190:204.0 191:697.0 192:102.0 193:45.0 194:5.0 195:6.0 196:9.0 198:9.0 199:19.0 200:6.0 201:15.0 202:20.0 203:46.0 204:3586.0 205:632.0 206:251.0 207:17.0 208:8.0 209:2.0 210:10.0 211:11.0 212:9.0 213:4.0 215:35.0 216:7.0 217:2568.0 218:487.0 219:215.0 220:18.0 221:46.0 222:19.0 224:5.0 225:5.0 226:3.0 228:14.0 229:14.0 230:5.0 231:19.0 232:2.0 235:4.0 237:7.0 238:7.0 239:6.0 240:2.0 241:1.0 242:13.0 243:141.0 244:14.0 245:38.0 246:8.0 248:1.0 250:2.0 251:1.0 252:7.0 253:2.0 254:10.0 255:2.0 256:2.0 258:2.0 260:34.0 261:27.0 262:8.0 263:4.0 264:9.0 265:10.0 266:2.0 267:1.0 268:3.0 269:1.0 270:3.0 271:1.0 272:1.0 273:11.0 274:11.0 277:116.0 278:25.0 279:2.0 280:9.0 281:1.0 284:9.0 285:3.0 286:3.0 287:1.0 290:3.0 291:4.0 292:32.0 293:11.0 294:5.0 296:6.0 297:4.0 298:4.0 299:3.0 301:10.0 304:10.0 305:8.0 311:9.0 312:1.0 317:29.0 318:11.0 320:3.0 322:3.0 323:6.0 324:10.0 325:3.0 326:1.0 327:12.0 328:6.0 331:10.0 332:27.0 333:282.0 334:106.0 335:40.0 336:22.0 337:3.0 338:3.0 339:3.0 340:2.0 341:3.0 343:5.0 344:3.0 345:7.0 347:2.0 348:1.0 349:5.0 350:3.0 351:4.0 352:2.0 353:3.0 355:3.0 358:3.0 359:2.0 360:5.0 361:2.0 362:2.0 363:1.0 365:2.0 366:4.0 367:6.0 368:3.0 369:4.0 370:6.0 372:2.0 374:4.0 375:9.0 376:4.0 379:4.0 380:4.0 381:4.0 383:7.0 384:10.0 386:4.0 387:10.0 389:8.0 390:2.0 391:6.0 395:8.0 396:3.0 399:5.0 400:9.0 401:9.0 402:2.0 403:3.0 404:6.0 406:2.0 407:5.0 409:1.0 411:2.0 417:1.0 419:10.0 422:2.0 423:8.0 425:10.0 426:2.0 428:7.0 431:4.0 432:6.0 433:7.0 435:3.0 436:1.0 438:5.0 439:4.0 440:3.0 441:4.0 443:4.0 444:11.0 445:2.0 446:12.0 447:1.0 448:1.0 450:6.0 454:2.0 455:5.0 456:4.0 457:5.0 458:5.0 460:3.0 461:7.0 462:4.0 464:2.0 465:5.0 466:2.0 467:1.0 469:2.0 470:1.0 471:1.0 472:1.0 475:1.0 478:8.0 479:8.0 480:3.0 481:8.0 482:1.0 483:1.0 484:3.0 485:1.0 487:7.0 488:5.0 490:12.0 491:3.0 492:2.0 493:2.0 494:6.0 495:8.0 496:2.0 497:3.0 498:9.0 499:9.0 500:5.0 n/a 2724705 levanbiose 938676 217 200516 85:94.0 86:3.0 87:10.0 88:28.0 89:462.0 90:13.0 91:66.0 93:10.0 95:12.0 96:13.0 97:5.0 99:32.0 100:70.0 101:228.0 102:42.0 103:2291.0 104:183.0 105:122.0 106:1.0 107:2.0 109:13.0 110:2.0 111:11.0 113:51.0 114:269.0 115:62.0 116:76.0 117:433.0 118:9.0 119:37.0 121:8.0 123:3.0 126:5.0 127:18.0 128:11.0 129:755.0 130:136.0 131:125.0 132:7.0 133:595.0 134:41.0 135:39.0 136:3.0 139:1.0 140:15.0 141:8.0 142:33.0 143:158.0 144:2.0 145:22.0 147:1684.0 148:201.0 149:163.0 150:12.0 151:8.0 152:1.0 154:9.0 155:16.0 156:13.0 157:116.0 158:4.0 159:24.0 161:11.0 162:1.0 163:43.0 164:6.0 165:2.0 166:2.0 169:356.0 170:25.0 171:1.0 172:111.0 173:35.0 174:13.0 175:26.0 176:4.0 177:14.0 180:3.0 182:2.0 183:14.0 184:1.0 186:5.0 189:119.0 191:127.0 192:21.0 193:13.0 194:7.0 195:6.0 196:4.0 197:1.0 198:18.0 200:11.0 201:15.0 202:7.0 203:41.0 205:200.0 206:21.0 207:121.0 208:33.0 209:5.0 214:20.0 215:72.0 216:32.0 217:2916.0 218:642.0 219:287.0 220:21.0 221:18.0 223:4.0 226:1.0 227:3.0 229:7.0 230:165.0 231:37.0 232:36.0 233:14.0 235:5.0 239:2.0 241:7.0 243:70.0 244:53.0 245:6.0 247:9.0 248:1.0 250:2.0 251:5.0 253:5.0 254:2.0 255:1.0 256:19.0 257:53.0 258:17.0 260:2.0 261:11.0 262:82.0 263:28.0 264:3.0 265:2.0 267:5.0 268:10.0 270:8.0 271:87.0 272:22.0 273:21.0 274:9.0 275:2.0 276:80.0 277:31.0 278:2.0 281:27.0 282:7.0 284:4.0 285:5.0 286:1.0 288:3.0 295:2.0 301:4.0 308:3.0 314:2.0 315:1.0 317:1.0 318:5.0 320:11.0 322:7.0 325:1.0 326:5.0 327:9.0 330:5.0 331:71.0 332:32.0 333:6.0 334:2.0 335:1.0 336:1.0 337:2.0 340:1.0 342:1.0 344:5.0 345:1.0 346:2.0 347:6.0 353:5.0 355:4.0 356:10.0 357:1.0 359:2.0 360:17.0 361:506.0 362:177.0 363:52.0 364:17.0 368:1.0 369:1.0 370:1.0 377:1.0 383:1.0 386:3.0 390:26.0 391:5.0 393:1.0 402:1.0 406:1.0 415:3.0 418:1.0 434:1.0 435:6.0 437:68.0 438:14.0 439:8.0 440:8.0 447:3.0 448:1.0 450:8.0 451:39.0 452:21.0 453:1.0 454:1.0 461:1.0 466:1.0 469:2.0 472:4.0 473:1.0 474:1.0 475:1.0 478:1.0 480:36.0 481:25.0 482:1.0 483:3.0 C01725 439555 leucine 345709 158 223402 85:2798.0 87:3114.0 88:132.0 89:2056.0 90:679.0 91:2501.0 92:828.0 93:2241.0 94:538.0 95:1133.0 96:894.0 97:453.0 98:1524.0 99:1741.0 100:6744.0 102:30094.0 104:1923.0 105:5003.0 106:1309.0 107:3829.0 108:377.0 109:1351.0 110:848.0 111:12.0 112:410.0 113:159.0 115:11134.0 116:4409.0 119:3696.0 120:891.0 121:3473.0 122:586.0 123:2181.0 124:331.0 125:257.0 126:687.0 127:2463.0 128:3784.0 130:5915.0 131:4466.0 132:2164.0 133:6984.0 134:3281.0 135:8101.0 136:438.0 137:5256.0 138:699.0 139:546.0 140:227.0 141:112.0 142:2498.0 143:675.0 144:245.0 145:252.0 146:563.0 151:1611.0 153:581.0 155:74.0 156:700.0 157:378.0 158:119621.0 159:17127.0 160:5276.0 161:570.0 162:46.0 163:361.0 165:995.0 166:181.0 167:441.0 168:204.0 169:43.0 170:1442.0 171:298.0 179:288.0 180:57.0 181:3244.0 182:253.0 183:1205.0 184:328.0 185:180.0 186:162.0 189:194.0 191:545.0 193:2184.0 194:380.0 195:600.0 196:323.0 197:342.0 198:75.0 202:101.0 211:10385.0 212:457.0 213:105.0 214:53.0 216:143.0 219:91.0 227:225.0 228:35.0 230:24.0 231:175.0 232:4452.0 233:1207.0 234:332.0 235:75.0 241:20.0 242:58.0 243:38.0 244:34.0 245:25.0 246:77.0 247:14.0 248:3.0 250:27.0 251:44.0 252:18.0 255:98.0 259:16.0 260:1003.0 261:128.0 266:29.0 267:315.0 268:58.0 269:172.0 276:7.0 278:4.0 279:43.0 282:92.0 283:7208.0 284:681.0 285:781.0 286:195.0 287:10.0 291:1.0 297:4.0 298:2030.0 299:91806.0 300:23415.0 301:8370.0 302:1061.0 303:310.0 304:41.0 313:411.0 314:7013.0 315:1605.0 316:540.0 317:199.0 319:20.0 320:17.0 324:1.0 327:4.0 328:1.0 329:25.0 331:18.0 332:9.0 333:6.0 334:7.0 339:1.0 341:5.0 347:3.0 351:5.0 353:7.0 354:1.0 355:2.0 356:19.0 357:2.0 358:5.0 359:16.0 361:23.0 363:31.0 364:26.0 366:7.0 367:4.0 369:9.0 378:32.0 379:12.0 382:1.0 383:12.0 384:22.0 385:1.0 386:13.0 392:18.0 395:2.0 400:2.0 401:1.0 402:1.0 404:2.0 405:1.0 406:4.0 408:11.0 409:39.0 411:9.0 412:5.0 416:1.0 417:18.0 419:1.0 420:6.0 421:6.0 423:2.0 428:2.0 431:1.0 432:1.0 433:20.0 435:3.0 436:1.0 437:6.0 438:1.0 441:38.0 444:10.0 446:6.0 448:6.0 449:3.0 450:2.0 451:8.0 452:10.0 453:5.0 463:1.0 464:1.0 466:2.0 467:4.0 470:1.0 477:7.0 478:8.0 479:1.0 481:1.0 483:1.0 484:1.0 485:1.0 487:9.0 488:1.0 489:9.0 492:1.0 493:2.0 494:4.0 496:1.0 500:11.0 lauric acid 548310 117 374008 85:1022.0 86:901.0 87:290.0 88:175.0 89:525.0 90:119.0 91:114.0 93:338.0 94:40.0 95:1500.0 96:81.0 97:736.0 98:813.0 99:234.0 100:766.0 101:608.0 102:158.0 103:148.0 105:926.0 107:170.0 109:402.0 111:508.0 112:651.0 113:188.0 114:160.0 115:324.0 116:3272.0 117:23917.0 118:2449.0 119:861.0 120:18.0 121:59.0 123:155.0 125:23.0 126:77.0 127:23.0 128:108.0 129:10130.0 130:2007.0 131:4817.0 132:6921.0 133:1597.0 134:286.0 135:204.0 139:74.0 140:87.0 141:78.0 142:570.0 143:650.0 144:1203.0 145:3246.0 146:668.0 147:1698.0 148:5.0 149:46.0 156:25.0 157:451.0 158:3342.0 159:836.0 160:1587.0 161:161.0 162:30.0 170:16.0 171:438.0 172:184.0 173:335.0 174:89.0 177:4.0 182:3.0 184:114.0 185:375.0 186:385.0 187:350.0 188:90.0 191:58.0 193:160.0 195:42.0 199:86.0 201:629.0 202:996.0 203:133.0 204:55.0 207:65.0 211:74.0 213:337.0 214:397.0 215:200.0 216:2.0 217:188.0 227:1.0 229:286.0 230:20.0 232:1.0 234:8.0 241:4.0 243:15.0 245:283.0 246:54.0 247:22.0 255:2.0 256:17.0 257:4579.0 258:1058.0 259:212.0 260:1.0 269:7.0 271:19.0 272:132.0 273:74.0 275:196.0 276:126.0 277:7.0 283:78.0 285:84.0 289:9.0 290:2.0 291:12.0 299:233.0 300:17.0 304:322.0 305:28.0 306:16.0 307:13.0 317:7.0 339:2.0 341:17.0 348:4.0 363:45.0 403:2.0 437:6.0 450:72.0 451:925.0 452:328.0 453:169.0 454:21.0 465:4.0 466:20.0 467:12.0 C02679 3893 lathosterol NIST 1095135 255 269290 85:1661.0 86:198.0 87:265.0 88:85.0 89:1625.0 90:195.0 91:25081.0 92:4410.0 93:15518.0 94:4159.0 95:20744.0 96:2605.0 97:3831.0 98:382.0 99:458.0 100:45.0 101:2392.0 102:388.0 103:1972.0 104:1210.0 105:23255.0 106:6154.0 107:18834.0 108:3827.0 109:8361.0 110:1234.0 111:1951.0 112:227.0 113:317.0 114:96.0 115:3331.0 116:1871.0 117:8194.0 118:2417.0 119:13490.0 120:4758.0 121:7890.0 122:2811.0 123:3614.0 124:560.0 125:416.0 127:555.0 128:2468.0 129:7479.0 130:1990.0 131:10920.0 132:2637.0 133:11108.0 134:4498.0 135:6006.0 136:2027.0 137:1356.0 138:573.0 139:218.0 140:98.0 141:1810.0 142:1672.0 143:5691.0 144:3016.0 145:11411.0 146:2710.0 147:8701.0 148:2409.0 149:2278.0 150:327.0 151:839.0 152:1072.0 153:644.0 154:418.0 155:1862.0 156:788.0 157:4643.0 158:1882.0 159:8448.0 160:2572.0 161:5536.0 162:1166.0 163:1075.0 164:204.0 165:1474.0 166:313.0 167:491.0 168:526.0 169:2330.0 170:581.0 171:3482.0 172:1049.0 173:4094.0 174:1270.0 175:1109.0 176:326.0 177:308.0 178:92.0 179:586.0 180:239.0 181:881.0 182:871.0 183:1515.0 184:630.0 185:3115.0 186:1163.0 187:2228.0 188:462.0 189:841.0 190:182.0 191:369.0 192:253.0 193:853.0 194:200.0 195:737.0 196:1764.0 197:1123.0 198:344.0 199:2680.0 200:1140.0 201:2104.0 202:557.0 203:613.0 204:230.0 205:224.0 206:486.0 207:858.0 209:815.0 210:212.0 211:351.0 212:251.0 213:10990.0 214:2663.0 215:1538.0 216:451.0 217:366.0 218:100.0 219:187.0 220:144.0 221:467.0 222:129.0 223:328.0 224:71.0 225:82.0 226:110.0 227:1153.0 228:2148.0 229:5645.0 230:1099.0 231:293.0 232:105.0 233:379.0 234:52.0 235:331.0 236:47.0 237:170.0 238:85.0 239:415.0 240:148.0 241:650.0 242:386.0 243:236.0 244:186.0 245:422.0 246:217.0 247:492.0 248:159.0 249:178.0 250:222.0 251:223.0 252:3.0 253:557.0 254:245.0 255:10935.0 256:2573.0 257:508.0 258:66.0 259:361.0 260:571.0 261:256.0 262:98.0 263:66.0 265:19.0 268:71.0 269:103.0 270:22.0 271:130.0 272:33.0 273:87.0 274:194.0 275:168.0 276:30.0 277:17.0 279:37.0 280:1.0 281:47.0 282:229.0 283:180.0 284:92.0 285:86.0 286:82.0 287:72.0 289:59.0 290:276.0 291:145.0 292:8.0 293:42.0 297:68.0 298:2.0 299:179.0 301:83.0 302:30.0 303:637.0 304:532.0 305:152.0 306:19.0 307:28.0 309:71.0 310:6.0 311:149.0 312:33.0 313:202.0 314:215.0 315:199.0 316:38.0 317:76.0 318:484.0 319:201.0 320:65.0 324:32.0 325:266.0 326:162.0 327:335.0 328:267.0 329:244.0 330:154.0 331:21.0 332:59.0 333:42.0 339:22.0 340:43.0 341:62.0 342:200.0 343:191.0 344:173.0 345:835.0 346:275.0 347:35.0 348:21.0 351:23.0 352:87.0 353:1997.0 354:942.0 355:312.0 356:75.0 357:40.0 358:50.0 359:21.0 360:2.0 361:12.0 365:1.0 366:9.0 367:232.0 368:937.0 369:521.0 370:117.0 371:19.0 372:58.0 374:25.0 375:15.0 384:8.0 385:27.0 386:11.0 387:16.0 400:51.0 401:234.0 402:132.0 403:62.0 404:18.0 414:20.0 416:60.0 417:138.0 423:23.0 427:5.0 430:22.0 431:12.0 441:11.0 442:103.0 443:1224.0 444:1012.0 445:265.0 446:139.0 448:9.0 453:4.0 456:36.0 457:372.0 458:5022.0 459:3755.0 460:1199.0 461:441.0 462:80.0 463:81.0 464:27.0 474:6.0 475:60.0 476:19.0 477:10.0 488:14.0 489:192.0 490:42.0 491:36.0 C01189 65728 lactic acid 215380 191 228677 85:1068.0 86:183.0 89:1393.0 90:432.0 91:326.0 92:736.0 93:602.0 94:101.0 96:44.0 97:26.0 102:3921.0 103:3541.0 104:272.0 105:2212.0 106:1149.0 107:21191.0 108:1940.0 109:1184.0 110:6666.0 111:560.0 112:69.0 114:303.0 115:3026.0 116:220.0 117:75044.0 118:1007.0 119:8844.0 120:768.0 121:626.0 123:27.0 124:33.0 125:21.0 126:995.0 127:3322.0 129:2470.0 130:35089.0 131:481.0 132:2785.0 133:19846.0 134:37530.0 135:3624.0 136:958.0 137:105.0 138:24.0 141:22.0 143:501.0 144:51.0 146:3957.0 147:195325.0 148:34650.0 149:11899.0 150:4424.0 151:1554.0 152:121.0 153:35.0 154:53.0 155:9.0 156:421.0 157:9.0 160:2364.0 162:12.0 166:14.0 169:19.0 170:24.0 171:3.0 173:1.0 175:493.0 176:61.0 180:10.0 183:16.0 184:11361.0 185:446.0 186:363.0 191:13311.0 192:7215.0 193:2055.0 194:388.0 195:10.0 197:1.0 198:5.0 199:1114.0 202:17.0 203:458.0 204:24.0 205:5.0 207:41.0 211:67.0 219:3157.0 220:1358.0 221:848.0 223:1.0 224:2698.0 225:254.0 226:91.0 229:6.0 234:2481.0 235:497.0 236:337.0 237:47.0 238:16.0 239:164.0 240:41.0 241:12.0 242:1.0 243:23.0 248:3.0 249:179.0 250:35.0 251:24.0 265:18.0 266:2.0 267:7.0 276:1.0 292:2.0 293:1.0 295:1.0 296:1.0 300:2.0 304:16.0 312:1.0 316:7.0 318:23.0 322:1.0 329:4.0 337:5.0 356:2.0 359:8.0 362:13.0 376:3.0 377:1.0 390:2.0 415:2.0 419:1.0 420:1.0 442:2.0 445:1.0 446:1.0 460:19.0 468:3.0 474:10.0 C00186 612 lactamide 265523 232 288808 85:851.0 86:1323.0 89:8869.0 90:409.0 91:981.0 92:231.0 93:4.0 94:21.0 95:10.0 98:626.0 99:50.0 100:17626.0 101:2506.0 102:506.0 106:107.0 107:13197.0 108:646.0 109:295.0 110:4332.0 114:1114.0 116:5046.0 117:10157.0 118:1294.0 120:401.0 130:10125.0 131:2420.0 134:6785.0 136:174.0 138:176.0 139:42.0 142:113.0 143:444.0 144:766.0 145:71.0 146:132.0 151:1554.0 152:217.0 153:31.0 154:30.0 158:164.0 165:1.0 167:106.0 168:26.0 169:71.0 170:41.0 171:45.0 172:13.0 175:37.0 178:60.0 179:62.0 181:72.0 183:67.0 184:5735.0 185:141.0 186:386.0 187:39.0 188:411.0 191:500.0 192:35.0 193:90.0 194:10.0 195:30.0 196:22.0 197:19.0 199:741.0 200:289.0 201:130.0 203:31.0 204:149.0 207:115.0 208:31.0 209:3.0 210:15.0 211:2.0 212:14.0 213:9.0 214:3.0 215:4.0 216:72.0 217:30.0 218:43.0 219:5.0 224:13.0 226:2.0 227:805.0 228:106.0 229:7.0 230:14.0 232:3344.0 233:684.0 234:229.0 239:1.0 242:169.0 248:1773.0 249:315.0 250:104.0 251:13.0 252:21.0 253:1.0 258:316.0 260:10.0 263:84.0 265:42.0 269:5.0 270:1.0 285:8.0 357:9.0 358:1.0 364:4.0 369:4.0 419:1.0 421:2.0 429:2.0 432:1.0 435:1.0 472:3.0 499:2.0 kynurenine 769271 218 226885 85:381.0 86:276.0 87:326.0 88:173.0 89:159.0 90:265.0 91:224.0 92:126.0 93:220.0 95:87.0 97:439.0 98:62.0 99:241.0 100:1416.0 101:803.0 102:339.0 103:354.0 104:68.0 105:39.0 107:271.0 108:20.0 110:191.0 111:212.0 112:77.0 113:49.0 114:138.0 115:199.0 116:312.0 117:881.0 118:1487.0 120:250.0 122:3.0 123:12.0 124:5.0 125:16.0 128:5.0 129:774.0 130:1071.0 131:461.0 132:294.0 133:63.0 134:1054.0 135:47.0 140:64.0 141:56.0 142:105.0 143:52.0 144:218.0 145:646.0 146:413.0 147:1731.0 148:396.0 149:475.0 150:537.0 151:112.0 152:37.0 157:188.0 158:82.0 160:106.0 162:111.0 163:73.0 171:99.0 172:160.0 173:46.0 174:1594.0 175:100.0 176:300.0 178:32.0 184:63.0 185:225.0 186:27.0 188:65.0 190:35.0 192:3783.0 193:348.0 194:149.0 201:135.0 202:375.0 203:135.0 204:122.0 208:203.0 209:8.0 213:27.0 215:6.0 216:185.0 217:493.0 218:3132.0 219:903.0 220:175.0 229:48.0 230:3.0 231:10.0 232:103.0 233:64.0 234:2.0 235:25.0 236:17.0 239:114.0 244:10.0 245:7.0 246:123.0 247:57.0 248:2.0 256:67.0 257:280.0 258:44.0 264:185.0 265:18.0 270:3.0 272:9.0 273:5.0 276:13.0 277:7.0 278:3.0 280:13.0 285:12.0 289:22.0 290:44.0 291:182.0 292:31.0 299:143.0 300:45.0 301:10.0 303:15.0 304:50.0 305:107.0 306:42.0 307:1389.0 308:570.0 309:165.0 310:19.0 312:63.0 313:31.0 318:9.0 319:150.0 320:42.0 321:26.0 329:5.0 334:149.0 335:85.0 336:3.0 340:13.0 347:12.0 384:3.0 392:20.0 395:5.0 399:6.0 412:11.0 413:1.0 417:2.0 423:14.0 424:341.0 425:169.0 426:85.0 437:12.0 440:3.0 441:4.0 443:28.0 448:2.0 449:8.0 453:8.0 464:15.0 467:8.0 484:1.0 486:12.0 490:6.0 C00328 161166 isothreonic acid 489846 292 200467 85:155.0 86:70.0 89:322.0 90:41.0 91:85.0 92:73.0 93:234.0 96:28.0 98:28.0 99:31.0 101:76.0 102:1447.0 103:1824.0 104:203.0 105:115.0 106:38.0 108:13.0 110:10.0 112:44.0 113:75.0 114:25.0 116:110.0 117:2303.0 118:235.0 119:183.0 120:24.0 126:17.0 127:15.0 128:10.0 129:277.0 130:1049.0 131:693.0 132:124.0 133:1049.0 134:148.0 135:93.0 140:32.0 141:15.0 142:3.0 143:122.0 144:19.0 145:53.0 146:61.0 147:6589.0 148:987.0 149:550.0 150:64.0 151:21.0 152:18.0 155:11.0 157:53.0 158:38.0 159:12.0 160:15.0 161:16.0 162:12.0 163:41.0 164:11.0 165:26.0 170:5.0 173:12.0 175:42.0 176:12.0 177:215.0 178:42.0 179:15.0 180:5.0 181:1.0 186:25.0 189:241.0 190:59.0 191:159.0 192:53.0 193:50.0 194:17.0 196:2.0 198:9.0 199:4.0 200:54.0 201:18.0 203:68.0 204:150.0 205:969.0 206:205.0 207:595.0 208:121.0 209:94.0 210:17.0 212:2.0 213:3.0 217:687.0 218:150.0 219:92.0 220:917.0 221:1657.0 222:442.0 223:243.0 224:53.0 225:11.0 226:1.0 231:10.0 233:6.0 235:9.0 236:20.0 238:10.0 239:8.0 241:1.0 242:1.0 245:86.0 246:7.0 247:7.0 248:26.0 249:24.0 250:18.0 251:19.0 252:19.0 253:3.0 254:1.0 255:3.0 256:2.0 257:1.0 260:6.0 261:1.0 262:4.0 263:15.0 264:4.0 265:27.0 266:11.0 267:126.0 268:28.0 269:15.0 270:5.0 271:4.0 272:6.0 274:2.0 275:5.0 276:27.0 277:28.0 278:17.0 279:24.0 281:116.0 282:30.0 283:9.0 284:5.0 285:9.0 286:3.0 287:11.0 288:9.0 289:8.0 290:16.0 291:157.0 292:1226.0 293:388.0 294:178.0 295:264.0 296:80.0 297:28.0 298:3.0 299:2.0 300:4.0 301:2.0 303:9.0 305:13.0 307:10.0 308:1.0 309:5.0 310:6.0 311:21.0 312:9.0 315:4.0 316:7.0 317:3.0 318:9.0 319:96.0 320:25.0 321:29.0 322:8.0 323:19.0 324:16.0 325:116.0 326:42.0 327:25.0 328:19.0 329:3.0 330:8.0 331:9.0 332:3.0 333:6.0 334:1.0 335:4.0 336:1.0 337:10.0 338:8.0 339:14.0 340:16.0 341:194.0 342:46.0 343:38.0 344:14.0 345:6.0 346:3.0 347:3.0 349:6.0 351:5.0 352:8.0 353:8.0 354:11.0 355:100.0 356:39.0 357:21.0 358:19.0 359:3.0 360:6.0 361:12.0 362:7.0 363:7.0 364:5.0 365:4.0 366:2.0 367:14.0 368:9.0 369:12.0 370:6.0 371:7.0 372:8.0 373:9.0 374:4.0 375:4.0 376:4.0 377:8.0 378:12.0 379:29.0 380:9.0 381:16.0 382:12.0 383:5.0 384:7.0 386:3.0 387:5.0 388:3.0 389:2.0 390:5.0 391:2.0 392:2.0 393:9.0 394:13.0 395:6.0 398:6.0 399:2.0 400:9.0 401:7.0 402:5.0 404:4.0 405:13.0 406:7.0 407:5.0 408:10.0 409:39.0 410:26.0 411:7.0 412:4.0 413:1.0 414:10.0 415:7.0 416:10.0 417:4.0 418:6.0 419:6.0 420:8.0 421:4.0 422:5.0 423:7.0 424:2.0 425:6.0 426:11.0 427:3.0 428:5.0 429:18.0 430:12.0 431:4.0 432:1.0 433:2.0 434:11.0 435:1.0 436:14.0 437:5.0 438:8.0 439:6.0 440:4.0 441:5.0 442:13.0 443:4.0 444:7.0 446:14.0 447:12.0 448:6.0 449:6.0 450:2.0 451:12.0 452:3.0 453:4.0 454:10.0 455:8.0 456:7.0 457:2.0 458:7.0 459:12.0 460:5.0 461:4.0 462:6.0 463:6.0 464:12.0 465:14.0 466:6.0 467:8.0 468:6.0 469:6.0 470:5.0 471:14.0 473:10.0 474:1.0 475:10.0 476:14.0 477:2.0 479:2.0 481:18.0 483:11.0 484:8.0 486:11.0 490:11.0 491:4.0 492:1.0 493:6.0 494:7.0 496:5.0 497:1.0 498:8.0 499:4.0 500:1.0 n/a 151152 isolinoleic acid NIST 794629 95 269289 85:4353.0 86:2726.0 87:970.0 88:802.0 89:2639.0 90:417.0 91:17689.0 92:4288.0 93:23399.0 94:17608.0 95:32507.0 96:20282.0 97:9386.0 98:2851.0 99:2570.0 100:540.0 101:1236.0 102:336.0 103:557.0 104:775.0 105:6316.0 106:2886.0 107:12052.0 108:10225.0 109:13970.0 110:9832.0 111:3926.0 112:821.0 113:642.0 114:111.0 115:914.0 116:4853.0 117:26378.0 118:3246.0 119:4578.0 120:2387.0 121:12923.0 122:6319.0 123:6417.0 124:4848.0 125:2078.0 126:361.0 127:171.0 128:349.0 129:34801.0 130:4201.0 131:9318.0 132:2831.0 133:2764.0 134:1366.0 135:11255.0 136:8355.0 137:3457.0 138:2863.0 139:1279.0 140:533.0 141:840.0 142:40.0 143:2992.0 145:6186.0 146:1004.0 148:427.0 149:6837.0 150:9808.0 151:2495.0 152:1607.0 153:711.0 154:347.0 155:1631.0 156:7973.0 157:3012.0 158:1044.0 159:2075.0 160:312.0 161:728.0 162:327.0 163:2994.0 164:4198.0 165:1103.0 166:1022.0 167:682.0 168:391.0 169:971.0 170:404.0 171:1473.0 172:621.0 173:2574.0 174:5074.0 175:1180.0 176:848.0 177:1588.0 178:5963.0 179:1588.0 180:323.0 181:504.0 182:301.0 183:1044.0 184:197.0 185:1261.0 186:241.0 187:1659.0 188:374.0 189:208.0 191:821.0 192:884.0 193:217.0 194:60.0 195:309.0 196:110.0 197:359.0 198:268.0 199:1225.0 200:178.0 201:1025.0 202:166.0 203:57.0 204:105.0 205:272.0 206:432.0 207:242.0 208:50.0 209:144.0 210:38.0 211:458.0 212:80.0 213:394.0 214:105.0 215:488.0 216:222.0 217:121.0 218:221.0 219:199.0 220:2403.0 221:535.0 222:23.0 223:133.0 224:81.0 225:444.0 226:102.0 227:135.0 228:106.0 229:266.0 230:162.0 231:64.0 233:197.0 234:686.0 235:159.0 237:106.0 239:266.0 240:109.0 241:146.0 243:289.0 244:160.0 245:79.0 249:4.0 252:5.0 253:204.0 254:122.0 255:70.0 257:142.0 258:148.0 261:95.0 262:4042.0 263:882.0 264:61.0 265:38.0 266:52.0 267:73.0 270:17.0 271:24.0 272:29.0 273:11.0 274:1.0 276:28.0 278:16.0 279:6.0 281:54.0 285:18.0 287:49.0 288:104.0 291:10.0 292:24.0 293:42.0 294:16.0 295:28.0 296:1.0 298:12.0 299:496.0 301:135.0 303:36.0 304:16.0 308:2.0 309:18.0 314:101.0 316:18.0 320:3.0 321:23.0 329:33.0 331:26.0 335:105.0 336:153.0 337:6273.0 338:2068.0 339:415.0 340:75.0 341:86.0 342:22.0 350:2.0 352:1477.0 353:510.0 354:159.0 355:291.0 356:48.0 357:30.0 359:34.0 369:3.0 372:12.0 373:29.0 374:18.0 375:2.0 377:37.0 388:36.0 389:6.0 392:12.0 393:37.0 394:14.0 404:18.0 406:49.0 407:59.0 408:19.0 409:6.0 417:19.0 427:6.0 429:2.0 440:5.0 477:197.0 478:137.0 479:56.0 480:5.0 n/a 3931 isoleucine 359776 158 228305 85:15869.0 86:35822.0 87:8500.0 88:6128.0 89:49591.0 90:13068.0 91:6257.0 92:1264.0 93:1089.0 94:1901.0 95:1543.0 96:5634.0 97:4469.0 98:11909.0 99:9571.0 100:201495.0 101:25377.0 102:34465.0 103:68199.0 104:8368.0 105:9816.0 106:1475.0 107:8498.0 108:10538.0 109:2056.0 110:21739.0 111:3499.0 112:6816.0 113:7202.0 114:24139.0 115:13070.0 116:11873.0 117:28355.0 118:12711.0 119:9428.0 120:1945.0 121:760.0 122:11.0 123:760.0 124:679.0 125:1012.0 126:5281.0 127:5438.0 128:20437.0 129:15974.0 130:28540.0 131:37383.0 132:24581.0 133:51017.0 134:15001.0 135:2959.0 136:1763.0 137:108.0 138:139.0 139:465.0 140:1531.0 141:1904.0 142:22590.0 143:12049.0 144:6678.0 145:7008.0 146:10308.0 147:309807.0 148:42455.0 149:23030.0 150:3295.0 151:614.0 152:587.0 153:205.0 154:5654.0 155:3500.0 156:11736.0 157:6353.0 158:527011.0 160:17505.0 161:2148.0 162:926.0 163:53164.0 164:9698.0 165:5237.0 166:1375.0 167:389.0 168:1056.0 169:885.0 170:9861.0 171:4801.0 172:2925.0 173:3057.0 174:3246.0 175:1603.0 176:662.0 177:1117.0 178:478.0 179:609.0 180:8243.0 181:1286.0 182:4646.0 183:940.0 184:3659.0 185:576.0 186:1723.0 187:1108.0 188:1229.0 189:785.0 190:2148.0 191:313181.0 192:58874.0 193:27547.0 194:3681.0 195:1069.0 196:1085.0 197:2541.0 198:1732.0 199:484.0 200:2175.0 201:739.0 202:961.0 203:6868.0 204:1830.0 205:934.0 206:369.0 207:3749.0 208:782.0 209:989.0 210:362.0 212:90.0 213:89.0 214:835.0 215:881.0 216:1682.0 217:706.0 218:57409.0 219:12713.0 220:6552.0 221:771.0 222:77.0 224:209.0 227:141.0 228:6623.0 229:1375.0 230:2958.0 231:1525.0 232:22733.0 233:7885.0 234:1891.0 235:381.0 236:283.0 237:2989.0 238:581.0 239:131.0 241:463.0 242:230.0 243:144.0 244:14920.0 245:6569.0 246:2833.0 247:660.0 249:911.0 250:227.0 251:451.0 252:174.0 253:194.0 254:320.0 256:5.0 257:1.0 258:49.0 259:3.0 260:4209.0 261:717.0 262:213.0 263:35.0 264:12.0 265:670.0 266:254.0 267:891.0 268:209.0 269:214.0 270:140.0 272:2190.0 273:659.0 274:306.0 275:223.0 276:218.0 277:30.0 279:13.0 280:32.0 281:4875.0 282:1862.0 283:519.0 284:93.0 287:1295.0 288:452.0 289:148.0 290:219.0 291:227.0 297:594.0 298:319.0 299:96.0 303:3.0 306:1452.0 307:1183.0 308:44.0 313:3.0 323:49.0 325:6.0 327:296.0 328:23.0 343:9.0 344:1.0 346:15.0 347:11.0 368:48.0 381:116.0 384:19.0 385:564.0 386:181.0 387:157.0 388:64.0 389:20.0 397:2.0 402:16.0 414:1.0 429:3.0 430:4.0 431:2.0 441:2.0 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124:86.0 125:84.0 126:56.0 127:160.0 128:53.0 129:1483.0 130:203.0 131:813.0 132:166.0 133:1354.0 134:186.0 135:114.0 136:18.0 137:32.0 138:227.0 139:85.0 140:71.0 141:131.0 142:141.0 143:652.0 144:111.0 145:285.0 146:97.0 147:3495.0 148:570.0 149:502.0 150:99.0 151:51.0 152:53.0 153:127.0 154:24.0 155:67.0 156:61.0 157:223.0 158:82.0 159:90.0 160:13.0 161:24.0 162:51.0 163:92.0 164:59.0 165:87.0 166:295.0 167:69.0 168:46.0 169:680.0 170:124.0 171:129.0 172:39.0 173:54.0 174:18.0 175:47.0 176:13.0 177:123.0 178:44.0 179:47.0 180:65.0 181:49.0 182:8.0 183:22.0 184:21.0 185:12.0 186:10.0 187:18.0 188:7.0 189:292.0 190:52.0 191:196.0 192:104.0 193:2293.0 194:296.0 195:86.0 196:11.0 197:3.0 198:14.0 199:13.0 200:4.0 201:26.0 203:35.0 204:80.0 205:86.0 206:88.0 207:522.0 208:208.0 209:857.0 210:122.0 211:31.0 212:12.0 213:4.0 214:2.0 215:154.0 216:40.0 217:4562.0 218:889.0 219:446.0 220:72.0 221:78.0 222:36.0 223:28.0 224:11.0 225:14.0 226:3.0 227:1.0 229:74.0 230:3231.0 231:761.0 232:280.0 233:76.0 234:32.0 235:76.0 236:27.0 237:1302.0 238:207.0 239:51.0 240:4.0 241:8.0 242:8.0 243:966.0 244:235.0 245:2372.0 246:463.0 247:226.0 248:76.0 249:30.0 250:10.0 251:16.0 252:9.0 253:4.0 255:4.0 256:3.0 257:75.0 258:207.0 259:1220.0 260:263.0 261:116.0 262:26.0 263:21.0 264:9.0 265:234.0 266:58.0 267:49.0 268:18.0 269:2.0 270:2.0 272:2.0 273:4.0 274:14.0 275:14.0 276:3.0 277:4.0 278:15.0 279:84.0 280:344.0 281:1391.0 282:329.0 283:115.0 284:15.0 285:4.0 286:5.0 287:15.0 288:4.0 289:4.0 291:44.0 292:6.0 293:10.0 294:1.0 295:10.0 296:3.0 297:4.0 298:6.0 299:2.0 300:5.0 303:5.0 304:11.0 305:8.0 306:4.0 307:298.0 308:76.0 309:97.0 310:35.0 311:19.0 312:8.0 313:9.0 315:2.0 316:8.0 317:6.0 318:14.0 319:21.0 320:38.0 321:32.0 322:36.0 323:217.0 324:59.0 325:14.0 326:3.0 329:5.0 330:4.0 332:6.0 333:27.0 334:3.0 335:96.0 336:19.0 337:17.0 338:35.0 339:47.0 340:9.0 341:7.0 342:3.0 344:8.0 346:1.0 347:17.0 348:197.0 349:75.0 350:40.0 351:10.0 353:1.0 355:1.0 356:9.0 357:2.0 358:6.0 360:1.0 361:6.0 362:3.0 363:54.0 364:14.0 365:4.0 366:2.0 367:2.0 368:1.0 371:2.0 373:5.0 375:10.0 376:9.0 377:28.0 378:8.0 379:7.0 380:2.0 381:6.0 382:6.0 383:1.0 384:5.0 385:6.0 387:6.0 388:5.0 390:1.0 392:2.0 393:8.0 394:6.0 395:75.0 396:36.0 397:8.0 398:10.0 399:1.0 400:1.0 402:6.0 404:8.0 405:1.0 406:3.0 408:9.0 409:5.0 410:4.0 411:2.0 412:7.0 414:5.0 416:1.0 417:3.0 418:1.0 419:8.0 420:7.0 421:6.0 422:13.0 423:3.0 425:16.0 426:7.0 427:5.0 428:1.0 430:3.0 433:8.0 436:4.0 437:5.0 438:6.0 439:6.0 440:7.0 442:2.0 443:1.0 444:1.0 445:10.0 446:1.0 447:1.0 450:1.0 451:6.0 452:10.0 453:46.0 454:23.0 455:3.0 456:3.0 457:4.0 458:5.0 460:5.0 461:7.0 462:1.0 463:6.0 465:4.0 466:24.0 467:5.0 468:1.0 469:2.0 470:4.0 472:1.0 473:1.0 475:1.0 476:2.0 477:12.0 478:5.0 483:4.0 484:5.0 485:3.0 486:3.0 487:2.0 488:6.0 490:1.0 491:1.0 492:5.0 493:2.0 494:3.0 497:4.0 499:5.0 500:1.0 C00294 6021 indole-3-lactate 764543 202 223518 98:163.0 100:2.0 110:5.0 114:3.0 116:31.0 117:51.0 129:157.0 144:38.0 169:17.0 170:17.0 171:45.0 197:49.0 202:1980.0 203:219.0 204:144.0 217:86.0 228:9.0 231:14.0 235:14.0 241:11.0 253:13.0 267:1.0 274:10.0 276:3.0 282:17.0 286:2.0 307:11.0 310:1.0 318:12.0 319:2.0 327:11.0 331:27.0 335:8.0 343:25.0 347:8.0 355:26.0 357:28.0 361:3.0 366:2.0 371:16.0 372:8.0 373:12.0 379:3.0 381:3.0 384:8.0 390:9.0 391:1.0 399:2.0 400:4.0 401:4.0 406:1.0 408:4.0 409:1.0 419:5.0 421:24.0 428:7.0 440:10.0 449:14.0 460:13.0 461:2.0 462:5.0 466:13.0 470:23.0 471:4.0 476:2.0 478:2.0 480:2.0 489:1.0 491:9.0 499:7.0 C02043 92904 indole-3-acetate 685195 202 223508 95:19.0 98:116.0 100:105.0 126:1.0 129:23.0 130:236.0 136:12.0 142:3.0 144:36.0 145:18.0 149:1206.0 150:18.0 158:7.0 160:108.0 170:47.0 174:5.0 186:224.0 200:57.0 201:3.0 202:3534.0 203:211.0 217:42.0 219:91.0 230:11.0 248:17.0 258:5.0 259:11.0 262:17.0 276:52.0 304:71.0 319:285.0 320:29.0 343:2.0 397:1.0 471:2.0 C00954 802 hypoxanthine 618133 265 410816 85:2809.0 86:10330.0 87:1386.0 88:346.0 90:511.0 93:1139.0 94:653.0 95:1536.0 96:1697.0 97:1031.0 98:2558.0 99:1559.0 100:10121.0 101:163.0 102:1667.0 103:1116.0 106:229.0 107:390.0 110:1100.0 111:2905.0 112:2000.0 114:2425.0 115:1532.0 116:1093.0 117:955.0 119:235.0 120:444.0 121:256.0 123:1127.0 124:961.0 125:1186.0 126:1261.0 128:3211.0 129:99.0 130:2708.0 131:3882.0 132:2262.0 133:2405.0 134:608.0 135:471.0 136:555.0 137:358.0 138:948.0 139:891.0 140:708.0 141:725.0 142:33250.0 143:4562.0 144:2094.0 145:779.0 146:1349.0 147:8490.0 148:1781.0 149:1071.0 150:748.0 151:376.0 152:543.0 153:1156.0 154:184.0 155:595.0 156:532.0 157:69.0 158:2818.0 159:472.0 162:361.0 164:262.0 165:976.0 166:4530.0 167:482.0 168:355.0 169:168.0 170:714.0 171:64.0 172:3989.0 173:1663.0 174:9828.0 175:2575.0 176:307.0 177:1064.0 178:244.0 179:274.0 180:690.0 181:1632.0 182:778.0 184:380.0 185:118.0 186:426.0 187:351.0 188:170.0 190:283.0 191:283.0 192:237.0 193:3021.0 194:616.0 195:235.0 196:40.0 197:898.0 198:315.0 199:64.0 200:2200.0 201:558.0 202:483.0 203:413.0 204:453.0 205:362.0 206:3309.0 207:2948.0 208:1959.0 209:801.0 211:951.0 212:273.0 213:170.0 214:1251.0 215:215.0 216:517.0 217:684.0 218:647.0 220:315.0 222:303.0 223:393.0 224:625.0 225:304.0 226:51.0 227:45.0 233:110.0 235:255.0 236:71.0 237:235.0 238:1430.0 239:904.0 240:141.0 242:263.0 243:133.0 244:147.0 245:173.0 247:70.0 248:66.0 249:82.0 250:46.0 251:193.0 252:253.0 253:89.0 254:99.0 256:113.0 257:183.0 258:767.0 259:816.0 260:211.0 261:339.0 262:189.0 264:315.0 265:18616.0 266:6199.0 267:2947.0 268:819.0 269:154.0 275:264.0 276:107.0 277:82.0 279:1433.0 280:7746.0 281:2206.0 282:743.0 283:101.0 284:85.0 287:204.0 288:126.0 289:259.0 290:100.0 293:65.0 295:89.0 296:126.0 298:107.0 300:84.0 301:117.0 302:109.0 303:243.0 304:31.0 305:97.0 307:215.0 308:145.0 309:78.0 312:64.0 314:38.0 315:203.0 316:56.0 318:173.0 320:30.0 322:57.0 323:125.0 324:134.0 325:161.0 329:70.0 330:232.0 332:121.0 334:50.0 336:75.0 337:147.0 340:81.0 344:31.0 345:63.0 348:38.0 353:61.0 354:120.0 355:48.0 356:93.0 357:141.0 359:182.0 360:169.0 361:75.0 362:88.0 363:148.0 365:67.0 366:125.0 368:107.0 370:87.0 371:100.0 372:71.0 373:62.0 374:119.0 376:63.0 377:84.0 378:151.0 380:113.0 383:75.0 385:79.0 387:103.0 388:68.0 389:92.0 391:106.0 392:81.0 394:89.0 395:53.0 396:122.0 399:214.0 400:59.0 402:107.0 403:82.0 404:163.0 407:79.0 412:54.0 413:106.0 418:58.0 419:115.0 420:544.0 421:133.0 422:249.0 423:82.0 424:175.0 429:76.0 433:117.0 434:120.0 436:66.0 440:86.0 442:62.0 443:76.0 444:101.0 446:115.0 449:72.0 454:103.0 456:69.0 457:93.0 458:159.0 459:65.0 460:94.0 461:140.0 462:54.0 465:96.0 475:112.0 476:75.0 483:92.0 484:75.0 486:97.0 487:60.0 488:112.0 489:84.0 490:72.0 495:53.0 C00262 790 hydroxylamine 250798 146 210191 85:434.0 86:2886.0 87:1028.0 88:651.0 89:187.0 90:33.0 91:68.0 92:30.0 93:12.0 94:3.0 98:11.0 99:121.0 100:1650.0 101:349.0 102:429.0 103:306.0 104:91.0 105:195.0 106:39.0 107:23.0 108:6.0 110:18.0 112:1.0 113:335.0 114:281.0 115:273.0 116:289.0 117:573.0 118:173.0 119:4192.0 120:469.0 121:207.0 122:13.0 123:2.0 126:6.0 128:1.0 129:21.0 130:1772.0 131:926.0 132:611.0 133:5363.0 134:807.0 135:368.0 136:47.0 143:11.0 144:28.0 145:20.0 146:4049.0 147:2475.0 148:634.0 149:115.0 150:8.0 151:3.0 157:3.0 158:5.0 159:1.0 160:90.0 161:176.0 162:49.0 163:4.0 171:18.0 172:5.0 174:3.0 177:1.0 179:1.0 184:18.0 187:11.0 188:39.0 189:8.0 191:5.0 196:2.0 202:3.0 203:1.0 204:40.0 205:54.0 206:3.0 207:6.0 209:1.0 211:2.0 217:1.0 220:1.0 224:2.0 234:1.0 235:1.0 239:2.0 249:549.0 250:104.0 251:37.0 252:3.0 267:1.0 271:1.0 282:1.0 286:1.0 294:1.0 308:1.0 316:3.0 322:2.0 335:1.0 343:3.0 346:1.0 366:1.0 387:2.0 388:3.0 415:4.0 416:1.0 420:1.0 424:1.0 431:1.0 439:2.0 448:1.0 463:2.0 477:1.0 C00192 787 histidine 663393 154 231328 85:1868.0 86:3594.0 88:396.0 91:362.0 92:521.0 93:126.0 95:224.0 98:1173.0 100:5910.0 101:1646.0 107:5940.0 108:911.0 109:259.0 110:4528.0 112:679.0 114:69.0 120:5.0 121:2.0 123:79.0 124:438.0 125:360.0 126:2079.0 127:3094.0 132:1111.0 137:205.0 138:274.0 142:318.0 145:353.0 146:1211.0 149:16.0 151:212.0 152:116.0 153:2043.0 154:42868.0 155:9248.0 156:9.0 162:258.0 164:460.0 165:2.0 166:865.0 167:282.0 168:348.0 169:177.0 170:933.0 171:56.0 172:439.0 174:553.0 181:163.0 182:145.0 185:177.0 186:240.0 190:29.0 196:97.0 197:55.0 199:321.0 200:334.0 203:364.0 204:51587.0 205:1151.0 206:1292.0 211:101.0 212:108.0 222:49.0 225:21.0 226:410.0 227:265.0 231:4109.0 232:678.0 234:65.0 237:52.0 238:1506.0 239:561.0 240:380.0 242:51.0 251:45.0 254:7242.0 255:1112.0 256:232.0 257:123.0 261:65.0 266:301.0 270:54.0 271:178.0 275:32.0 276:110.0 285:6.0 287:53.0 290:92.0 291:358.0 299:391.0 300:88.0 301:35.0 305:26.0 311:31.0 313:74.0 314:3.0 324:10.0 325:16.0 328:45.0 331:25.0 332:61.0 333:22.0 340:64.0 344:50.0 346:70.0 349:13.0 352:36.0 354:4.0 355:15.0 356:443.0 357:171.0 358:55.0 370:6.0 372:25.0 391:186.0 392:192.0 403:38.0 414:10.0 415:10.0 420:1.0 429:18.0 435:36.0 454:14.0 456:3.0 475:41.0 489:21.0 492:17.0 493:10.0 495:15.0 C00135 6274 hippuric acid 637165 174 484022 85:283.0 86:2239.0 87:320.0 88:490.0 91:386.0 93:1.0 94:158.0 95:4.0 96:45.0 98:87.0 100:726.0 101:211.0 102:444.0 103:358.0 104:654.0 105:34392.0 106:2614.0 107:226.0 108:1.0 109:57.0 111:7.0 112:24.0 113:26.0 114:125.0 116:802.0 117:1416.0 118:490.0 119:35.0 121:50.0 130:696.0 131:479.0 132:251.0 133:3.0 134:511.0 135:343.0 136:27.0 137:24.0 138:20.0 142:181.0 143:9.0 144:1.0 145:29.0 146:324.0 147:82.0 148:274.0 151:2.0 153:1.0 155:12.0 156:1070.0 157:60.0 158:5.0 160:106.0 161:154.0 162:186.0 163:352.0 168:273.0 170:13.0 172:55.0 174:6573.0 175:1088.0 176:583.0 177:401.0 178:96.0 179:24.0 182:5.0 184:115.0 185:10.0 186:48.0 190:1479.0 191:317.0 192:300.0 193:74.0 199:7.0 200:1264.0 201:42.0 202:29.0 204:10.0 205:2.0 206:12229.0 207:2835.0 208:777.0 214:2.0 217:34.0 221:1.0 226:1.0 227:1.0 229:2.0 230:5.0 236:1506.0 237:291.0 239:1.0 240:2.0 241:3.0 242:1.0 246:2.0 250:1.0 255:15.0 257:3.0 258:161.0 265:1.0 285:12.0 286:13.0 287:1.0 288:2.0 291:9.0 308:3.0 310:1.0 322:3.0 324:1.0 331:1.0 332:1.0 335:2.0 344:10.0 350:1.0 361:12.0 366:2.0 368:12.0 384:8.0 388:2.0 389:3.0 394:1.0 395:34.0 400:6.0 402:1.0 407:5.0 410:1.0 415:1.0 417:1.0 421:1.0 425:22.0 428:13.0 431:6.0 438:1.0 440:1.0 442:1.0 444:13.0 446:1.0 448:5.0 449:1.0 464:1.0 470:1.0 471:15.0 475:1.0 476:12.0 479:19.0 482:2.0 492:1.0 494:2.0 heptadecanoic acid NIST 738392 117 307932 85:505.0 86:968.0 87:125.0 89:137.0 90:1.0 93:452.0 94:113.0 95:1366.0 97:1079.0 98:773.0 99:370.0 104:51.0 105:155.0 109:505.0 111:501.0 112:146.0 116:1014.0 117:23234.0 118:2007.0 119:446.0 121:58.0 123:65.0 124:28.0 125:17.0 127:7.0 129:9697.0 130:1614.0 131:2535.0 132:7841.0 133:767.0 139:16.0 140:45.0 141:99.0 142:17.0 143:584.0 145:4506.0 146:245.0 147:411.0 154:7.0 155:77.0 158:112.0 159:378.0 160:81.0 161:32.0 164:6.0 165:17.0 169:13.0 170:1.0 171:226.0 173:132.0 174:913.0 176:67.0 177:25.0 179:5.0 180:63.0 181:157.0 185:177.0 186:47.0 187:248.0 189:35.0 192:102.0 195:72.0 197:113.0 198:26.0 199:20.0 200:20.0 201:1025.0 202:324.0 204:91.0 205:300.0 212:1.0 213:29.0 216:94.0 217:359.0 218:12.0 221:2.0 222:5.0 223:5.0 224:8.0 227:85.0 228:1.0 231:90.0 235:1.0 238:13.0 241:60.0 242:9.0 243:210.0 244:19.0 245:17.0 251:9.0 253:39.0 254:54.0 255:46.0 256:90.0 257:21.0 260:4.0 265:6.0 266:5.0 267:20.0 268:59.0 271:18.0 275:6.0 280:3.0 281:5.0 283:154.0 284:31.0 285:11.0 286:9.0 287:4.0 288:19.0 290:2.0 292:6.0 297:5.0 299:271.0 300:76.0 301:82.0 302:6.0 303:88.0 305:203.0 307:62.0 309:7.0 312:18.0 315:22.0 316:60.0 317:6.0 318:97.0 319:271.0 320:101.0 321:98.0 323:2.0 326:48.0 327:2644.0 328:870.0 329:153.0 330:19.0 331:52.0 332:6.0 336:17.0 339:66.0 340:38.0 342:172.0 343:119.0 344:6.0 347:39.0 352:19.0 353:8.0 355:164.0 361:16.0 364:5.0 367:15.0 372:11.0 374:6.0 375:8.0 380:2.0 383:3.0 391:20.0 396:1.0 397:1.0 401:37.0 403:11.0 404:26.0 406:17.0 407:7.0 409:9.0 411:3.0 412:12.0 413:1.0 415:15.0 416:7.0 420:4.0 421:3.0 422:2.0 425:25.0 429:45.0 430:24.0 431:25.0 432:11.0 433:33.0 437:33.0 444:4.0 445:25.0 446:2.0 448:2.0 451:22.0 456:3.0 460:11.0 462:6.0 463:13.0 464:5.0 465:3.0 466:21.0 471:1.0 475:11.0 476:1.0 483:2.0 487:2.0 489:8.0 490:15.0 492:1.0 497:3.0 n/a 10465 guanosine 955097 324 213207 85:530.0 86:375.0 87:203.0 88:96.0 89:1191.0 90:147.0 91:2557.0 92:540.0 93:2569.0 94:816.0 95:2386.0 96:277.0 97:623.0 98:314.0 99:1216.0 100:697.0 101:2522.0 102:610.0 103:13091.0 104:1382.0 105:1908.0 106:537.0 107:1105.0 108:1376.0 109:751.0 110:154.0 111:587.0 112:56.0 113:587.0 114:152.0 115:2149.0 116:1280.0 117:3352.0 118:589.0 119:1221.0 120:404.0 121:1094.0 122:305.0 123:219.0 124:132.0 125:228.0 126:98.0 127:145.0 128:123.0 129:9511.0 130:2627.0 131:3516.0 132:1020.0 133:3847.0 134:795.0 135:1099.0 136:179.0 137:235.0 138:163.0 139:187.0 140:133.0 141:491.0 142:197.0 143:1026.0 144:339.0 145:850.0 146:1148.0 147:13193.0 148:2127.0 149:1827.0 150:274.0 151:182.0 152:134.0 153:386.0 154:58.0 155:358.0 156:202.0 157:871.0 158:553.0 159:616.0 160:575.0 161:596.0 162:223.0 163:411.0 164:109.0 165:269.0 166:569.0 167:230.0 168:105.0 169:1927.0 170:407.0 171:834.0 172:318.0 173:1079.0 174:189.0 175:507.0 176:236.0 177:248.0 178:188.0 179:243.0 180:189.0 181:156.0 182:171.0 183:155.0 184:58.0 185:118.0 186:10.0 187:247.0 188:182.0 189:1875.0 190:615.0 191:956.0 192:259.0 193:293.0 194:143.0 195:100.0 196:100.0 197:134.0 198:159.0 199:102.0 200:63.0 201:303.0 202:178.0 203:1497.0 204:5558.0 205:2706.0 206:884.0 207:523.0 208:534.0 209:232.0 210:128.0 211:171.0 212:76.0 213:83.0 214:58.0 215:213.0 216:119.0 217:3450.0 218:1042.0 219:601.0 220:233.0 221:465.0 222:222.0 223:168.0 224:94.0 225:154.0 226:52.0 227:41.0 228:95.0 229:173.0 230:2337.0 231:859.0 232:313.0 233:527.0 234:215.0 235:127.0 236:104.0 237:144.0 238:213.0 239:145.0 240:130.0 241:105.0 242:123.0 243:1893.0 244:371.0 245:4677.0 246:974.0 247:452.0 248:177.0 249:131.0 250:95.0 251:240.0 252:86.0 253:79.0 254:58.0 255:35.0 256:68.0 257:195.0 258:139.0 259:801.0 260:381.0 261:248.0 262:127.0 263:204.0 264:890.0 265:354.0 266:183.0 267:215.0 268:66.0 269:25.0 270:26.0 271:135.0 272:98.0 273:103.0 274:81.0 275:72.0 276:89.0 277:425.0 278:591.0 279:303.0 280:3892.0 281:1231.0 282:530.0 283:123.0 284:43.0 285:100.0 286:87.0 287:68.0 288:49.0 289:77.0 290:58.0 291:74.0 292:150.0 293:246.0 294:586.0 295:861.0 296:1123.0 297:325.0 298:173.0 299:315.0 300:81.0 301:50.0 302:53.0 303:266.0 304:154.0 305:80.0 306:128.0 307:6.0 308:209.0 309:119.0 310:80.0 311:26.0 312:40.0 313:38.0 314:63.0 315:93.0 316:70.0 317:107.0 318:232.0 320:107.0 321:95.0 322:139.0 323:143.0 324:4927.0 325:1347.0 326:506.0 327:245.0 328:37.0 329:82.0 330:19.0 331:324.0 332:145.0 333:119.0 334:87.0 335:75.0 336:75.0 337:105.0 338:93.0 339:45.0 340:37.0 341:121.0 342:102.0 343:50.0 344:114.0 345:64.0 346:69.0 347:66.0 348:203.0 349:75.0 350:81.0 351:134.0 352:443.0 353:221.0 354:117.0 355:46.0 356:61.0 357:70.0 358:52.0 359:67.0 360:51.0 361:508.0 362:207.0 363:130.0 364:63.0 365:55.0 366:118.0 367:231.0 368:1111.0 369:392.0 370:214.0 371:131.0 372:67.0 373:57.0 374:79.0 375:67.0 376:37.0 377:25.0 378:60.0 379:51.0 380:78.0 381:51.0 382:13.0 383:42.0 384:59.0 385:66.0 386:57.0 387:45.0 388:53.0 389:100.0 390:43.0 391:80.0 392:71.0 393:313.0 394:601.0 395:243.0 396:160.0 397:46.0 398:37.0 399:25.0 400:52.0 401:77.0 402:52.0 403:20.0 404:38.0 405:10.0 406:149.0 407:64.0 408:80.0 409:144.0 410:590.0 411:304.0 412:167.0 413:101.0 414:43.0 415:49.0 416:18.0 417:24.0 418:47.0 419:41.0 420:38.0 421:67.0 422:180.0 423:111.0 424:77.0 425:168.0 426:84.0 427:65.0 428:27.0 429:38.0 430:7.0 431:34.0 432:65.0 433:82.0 434:31.0 435:43.0 436:48.0 437:58.0 438:62.0 439:43.0 440:32.0 441:15.0 442:45.0 443:17.0 444:42.0 445:67.0 446:53.0 447:52.0 448:73.0 449:35.0 450:44.0 451:48.0 452:40.0 453:15.0 454:81.0 455:79.0 456:81.0 457:32.0 458:57.0 459:59.0 460:54.0 461:90.0 462:87.0 463:45.0 464:48.0 465:54.0 466:46.0 467:41.0 468:48.0 469:50.0 470:42.0 471:53.0 472:33.0 473:53.0 474:19.0 475:34.0 476:28.0 477:64.0 478:27.0 479:41.0 480:45.0 481:131.0 482:140.0 483:81.0 484:52.0 485:54.0 486:29.0 487:11.0 488:40.0 489:43.0 490:96.0 491:46.0 492:64.0 493:47.0 494:36.0 495:10.0 496:39.0 497:42.0 498:63.0 499:10.0 500:41.0 C00387 6802 glyoxalurea NIST 480421 202 339422 85:153.0 86:203.0 87:350.0 91:33.0 96:85.0 98:113.0 99:222.0 100:2656.0 101:283.0 102:332.0 103:536.0 105:97.0 106:199.0 108:1.0 110:1.0 115:304.0 116:279.0 117:772.0 118:115.0 119:9.0 126:72.0 131:2276.0 132:395.0 133:1596.0 134:292.0 135:144.0 136:4.0 142:36.0 144:37.0 146:381.0 147:22540.0 148:4123.0 149:1764.0 150:61.0 158:659.0 159:156.0 169:7.0 171:138.0 172:118.0 173:73.0 174:1551.0 175:458.0 176:84.0 188:282.0 189:4792.0 190:1081.0 191:577.0 202:5439.0 203:947.0 204:502.0 218:11.0 228:23.0 229:1.0 233:42.0 234:32.0 240:53.0 242:7.0 243:109.0 245:25.0 252:5.0 261:6.0 262:19.0 267:621.0 268:27.0 269:26.0 270:25.0 274:5.0 276:5.0 289:19.0 290:10.0 299:2.0 303:2.0 305:63.0 306:51.0 313:2.0 316:37.0 317:2694.0 318:624.0 319:412.0 320:21.0 331:18.0 336:9.0 341:62.0 344:11.0 360:3.0 366:8.0 368:1.0 370:2.0 379:10.0 387:16.0 395:2.0 409:6.0 418:2.0 432:5.0 434:34.0 442:10.0 461:31.0 480:14.0 n/a 4157426 glycolic acid 227487 177 202167 87:86.0 88:302.0 89:143.0 90:3.0 91:318.0 92:406.0 95:243.0 97:12.0 99:2.0 100:91.0 101:2.0 102:60.0 103:275.0 104:34.0 106:32.0 107:9.0 111:380.0 113:1.0 115:112.0 117:275.0 118:40.0 119:57.0 121:4.0 124:1.0 125:2.0 131:339.0 132:14.0 133:702.0 147:7173.0 148:1214.0 149:760.0 150:48.0 154:3.0 161:325.0 162:14.0 171:7.0 177:1137.0 178:133.0 179:43.0 184:6.0 187:1.0 205:452.0 206:32.0 213:1.0 222:1.0 231:1.0 232:1.0 258:1.0 259:10.0 261:1.0 268:4.0 271:1.0 278:2.0 284:1.0 301:1.0 307:1.0 370:1.0 391:1.0 399:3.0 405:1.0 409:2.0 418:1.0 446:1.0 451:1.0 459:5.0 461:2.0 480:1.0 C00160 757 glycine 368041 174 199588 85:2632.0 86:87683.0 87:9594.0 88:3822.0 89:677.0 90:106.0 92:23.0 93:16.0 95:383.0 96:61.0 97:168.0 98:330.0 99:1415.0 100:48955.0 101:9157.0 102:5269.0 103:3534.0 104:607.0 105:1132.0 106:147.0 107:179.0 108:18.0 109:31.0 110:51.0 111:61.0 112:185.0 113:1687.0 114:1395.0 115:2474.0 116:3552.0 117:10109.0 118:1852.0 119:3103.0 120:369.0 121:181.0 122:48.0 123:41.0 124:34.0 125:39.0 126:114.0 127:131.0 128:296.0 129:663.0 130:7788.0 131:9300.0 132:2699.0 133:28755.0 134:4460.0 135:2367.0 136:245.0 137:152.0 138:43.0 139:53.0 140:76.0 141:62.0 142:229.0 143:259.0 144:2725.0 145:624.0 146:1132.0 147:61360.0 148:9748.0 149:4906.0 150:458.0 151:121.0 152:26.0 153:27.0 154:18.0 155:145.0 156:45.0 157:81.0 158:3881.0 159:1146.0 160:2185.0 161:478.0 162:189.0 163:61.0 164:20.0 165:15.0 168:5.0 170:7.0 171:97.0 172:1710.0 173:543.0 174:142158.0 175:26920.0 176:11863.0 177:2740.0 178:480.0 179:143.0 180:27.0 181:143.0 182:1.0 183:6.0 184:162.0 185:21.0 186:38.0 187:147.0 188:2031.0 189:500.0 190:450.0 191:188.0 192:81.0 193:40.0 194:11.0 195:14.0 196:2.0 197:2.0 198:9.0 199:12.0 200:28.0 201:26.0 202:840.0 203:201.0 204:762.0 205:215.0 206:84.0 207:38.0 208:6.0 209:7.0 212:4.0 213:16.0 214:14.0 215:10.0 216:30.0 217:5.0 218:107.0 219:31.0 220:15.0 221:20.0 222:9.0 223:11.0 224:7.0 225:2.0 226:4.0 227:3.0 228:5.0 229:5.0 230:21.0 231:4.0 232:48.0 233:11.0 234:3.0 235:5.0 236:6.0 238:1.0 239:4.0 241:1.0 242:1.0 243:5.0 244:3.0 245:1.0 246:1511.0 247:480.0 248:20912.0 249:5693.0 250:2808.0 251:497.0 252:126.0 253:37.0 254:16.0 255:14.0 256:5.0 257:1.0 258:3.0 259:7.0 260:15.0 261:11.0 262:70.0 263:26.0 264:15.0 265:16.0 266:16.0 267:12.0 268:16.0 269:15.0 270:5.0 271:2.0 272:7.0 275:48.0 276:4715.0 277:1290.0 278:600.0 279:116.0 280:25.0 281:13.0 282:13.0 283:5.0 285:3.0 287:2.0 291:23.0 292:7.0 293:14.0 294:5.0 295:2.0 296:12.0 297:9.0 300:3.0 303:3.0 308:8.0 310:10.0 311:2.0 312:10.0 313:1.0 314:4.0 315:5.0 323:1.0 325:6.0 326:4.0 327:6.0 329:7.0 330:1.0 331:1.0 337:1.0 338:3.0 339:1.0 340:4.0 341:8.0 343:9.0 344:2.0 348:7.0 349:4.0 350:1.0 353:1.0 355:3.0 356:5.0 357:4.0 358:3.0 359:1.0 360:2.0 362:3.0 363:1.0 365:3.0 373:11.0 375:4.0 376:7.0 378:3.0 379:2.0 380:2.0 381:1.0 382:4.0 383:7.0 385:3.0 386:1.0 389:1.0 392:5.0 393:2.0 394:6.0 395:1.0 398:1.0 399:2.0 400:1.0 402:2.0 403:1.0 405:2.0 406:4.0 407:5.0 408:5.0 410:3.0 416:4.0 419:3.0 420:1.0 422:2.0 425:2.0 428:6.0 429:1.0 430:6.0 431:5.0 433:1.0 434:2.0 435:1.0 436:6.0 437:4.0 438:2.0 439:2.0 442:7.0 444:3.0 446:6.0 447:1.0 448:2.0 450:1.0 451:6.0 452:1.0 453:4.0 454:4.0 456:2.0 457:1.0 458:3.0 463:5.0 464:3.0 467:1.0 468:4.0 470:3.0 471:2.0 474:3.0 476:2.0 478:7.0 479:1.0 480:2.0 482:1.0 483:3.0 484:1.0 487:6.0 490:4.0 492:1.0 493:2.0 494:3.0 495:2.0 496:5.0 499:6.0 C00037 750 glycerol-alpha-phosphate 591357 299 199419 86:22.0 87:270.0 88:110.0 89:3183.0 90:182.0 94:18.0 96:23.0 98:14.0 99:83.0 100:94.0 101:5380.0 102:534.0 103:3676.0 104:328.0 105:126.0 107:12.0 109:25.0 110:100.0 112:37.0 113:573.0 114:120.0 115:730.0 116:1500.0 117:1052.0 118:144.0 119:293.0 120:18.0 121:146.0 122:11.0 123:38.0 124:7.0 126:52.0 128:42.0 129:1883.0 130:419.0 131:1900.0 132:258.0 133:4573.0 134:671.0 135:824.0 136:113.0 137:223.0 138:39.0 140:55.0 141:7.0 142:63.0 143:29.0 144:128.0 145:120.0 146:13.0 147:3712.0 148:771.0 149:675.0 150:65.0 151:190.0 152:12.0 153:69.0 155:29.0 156:71.0 158:6.0 159:66.0 160:9.0 161:205.0 162:18.0 163:234.0 164:13.0 165:81.0 167:66.0 168:22.0 170:39.0 172:207.0 173:48.0 174:63.0 175:28.0 176:15.0 177:112.0 178:17.0 179:74.0 180:11.0 181:263.0 182:46.0 183:85.0 184:96.0 185:2.0 186:39.0 188:56.0 189:83.0 191:460.0 192:74.0 193:356.0 194:56.0 195:287.0 196:50.0 197:124.0 198:39.0 200:57.0 201:120.0 202:18.0 203:203.0 204:71.0 205:149.0 207:626.0 208:116.0 209:83.0 210:40.0 211:1830.0 212:266.0 213:143.0 214:143.0 215:9.0 216:35.0 217:2.0 218:379.0 219:201.0 220:47.0 221:4.0 222:3.0 223:4.0 225:365.0 226:140.0 227:310.0 228:168.0 229:130.0 230:13.0 235:18.0 237:16.0 238:5.0 241:318.0 242:65.0 243:195.0 244:247.0 245:38.0 246:9.0 247:31.0 249:133.0 250:12.0 252:1.0 253:57.0 254:8.0 255:53.0 256:359.0 257:59.0 258:34.0 260:7.0 262:2.0 267:1.0 269:68.0 270:18.0 271:20.0 272:46.0 273:7.0 274:2.0 275:4.0 283:79.0 284:28.0 285:304.0 286:75.0 287:46.0 288:4.0 289:1.0 291:3.0 293:14.0 294:2.0 297:4.0 298:150.0 299:3909.0 300:999.0 301:486.0 303:11.0 304:16.0 305:1.0 308:6.0 309:6.0 310:4.0 311:8.0 313:60.0 314:172.0 315:837.0 316:254.0 317:118.0 318:26.0 319:7.0 322:1.0 323:2.0 324:3.0 325:7.0 326:4.0 327:24.0 328:202.0 329:61.0 331:17.0 333:2.0 334:10.0 336:9.0 337:16.0 340:6.0 341:239.0 342:100.0 343:61.0 344:15.0 347:8.0 348:10.0 351:19.0 352:6.0 353:7.0 355:1.0 356:125.0 357:2381.0 358:711.0 359:344.0 360:90.0 361:11.0 367:2.0 368:2.0 369:10.0 370:335.0 371:116.0 372:50.0 373:176.0 374:53.0 375:25.0 378:1.0 379:1.0 381:5.0 383:5.0 385:2.0 387:234.0 388:113.0 389:123.0 390:34.0 391:17.0 396:1.0 402:4.0 405:1.0 408:3.0 410:4.0 411:1.0 413:2.0 414:1.0 415:20.0 416:5.0 417:10.0 418:3.0 419:1.0 423:1.0 424:4.0 429:5.0 430:3.0 432:10.0 433:1.0 436:3.0 437:6.0 438:2.0 440:6.0 442:4.0 444:23.0 445:300.0 446:182.0 447:70.0 448:22.0 449:2.0 450:2.0 459:2.0 461:2.0 463:2.0 468:3.0 469:2.0 470:2.0 471:4.0 473:6.0 475:9.0 480:3.0 481:6.0 482:6.0 484:1.0 486:1.0 493:1.0 494:3.0 495:1.0 498:2.0 C00093 754 glycerol-3-galactoside 803554 204 225851 85:124.0 89:669.0 99:195.0 101:2858.0 102:90.0 103:11903.0 104:601.0 105:217.0 109:189.0 111:216.0 113:217.0 115:113.0 116:1129.0 117:2765.0 119:18.0 124:4.0 129:5225.0 130:291.0 131:1903.0 133:1995.0 142:58.0 143:525.0 147:7954.0 148:644.0 149:699.0 151:38.0 152:20.0 155:140.0 157:234.0 158:16.0 169:622.0 170:196.0 171:84.0 172:12.0 173:47.0 174:9.0 175:154.0 177:31.0 183:52.0 189:1122.0 190:183.0 191:1247.0 192:82.0 195:7.0 197:116.0 203:612.0 204:19859.0 205:4025.0 206:1657.0 207:348.0 209:10.0 210:9.0 214:25.0 215:17.0 217:3539.0 218:1106.0 219:1524.0 220:302.0 221:213.0 222:6.0 225:17.0 227:36.0 229:51.0 230:65.0 231:291.0 232:13.0 233:64.0 243:306.0 244:95.0 245:64.0 246:295.0 247:143.0 248:54.0 249:115.0 252:18.0 256:18.0 258:17.0 259:17.0 263:5.0 267:4.0 268:4.0 269:2.0 271:230.0 272:84.0 273:29.0 274:25.0 275:4.0 284:41.0 289:10.0 290:2.0 291:225.0 292:40.0 293:93.0 294:56.0 296:15.0 304:40.0 305:226.0 306:61.0 307:64.0 313:17.0 317:32.0 318:17.0 319:94.0 320:34.0 321:10.0 322:2.0 323:117.0 324:8.0 330:7.0 331:44.0 332:112.0 336:2.0 337:1618.0 338:593.0 339:293.0 340:42.0 346:34.0 350:105.0 353:22.0 361:585.0 362:99.0 363:79.0 367:1.0 378:15.0 386:2.0 391:3.0 394:14.0 401:48.0 403:10.0 415:20.0 435:6.0 437:6.0 451:6.0 453:17.0 468:2.0 491:16.0 492:4.0 C05401 656504 glycerol 346318 205 486090 85:1992.0 86:2209.0 87:2943.0 88:1940.0 89:9886.0 90:598.0 91:191.0 97:149.0 98:193.0 99:485.0 100:1920.0 101:12832.0 102:2234.0 103:47228.0 104:4766.0 105:3899.0 106:397.0 107:370.0 109:192.0 110:201.0 112:147.0 113:1288.0 114:312.0 115:3908.0 116:4224.0 117:57021.0 118:6492.0 119:6382.0 120:624.0 121:497.0 122:15.0 123:194.0 126:71.0 128:378.0 129:8583.0 130:1741.0 131:9779.0 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99:1.0 100:115.0 101:27.0 102:31.0 103:424.0 104:16.0 105:62.0 106:21.0 107:9.0 113:2.0 115:44.0 116:12.0 117:4625.0 118:363.0 119:149.0 120:2.0 124:1.0 126:23.0 127:58.0 129:205.0 130:139.0 131:393.0 132:19.0 133:248.0 134:82.0 135:11.0 137:1.0 138:7.0 140:5.0 142:6.0 147:740.0 148:170.0 149:69.0 150:2.0 152:2.0 154:4.0 158:7.0 159:7.0 160:255.0 161:119.0 162:20.0 163:31.0 164:4.0 165:3.0 167:6.0 169:1.0 172:5.0 173:8.0 174:2.0 177:12.0 179:5.0 180:7.0 182:1.0 183:2.0 184:3.0 186:2.0 187:1.0 188:7.0 189:32.0 190:2.0 191:44.0 193:7.0 195:1.0 198:3.0 201:20.0 202:3.0 203:13.0 204:54.0 205:17.0 207:10.0 208:2.0 210:5.0 212:1.0 214:8.0 215:1.0 217:43.0 218:4.0 219:73.0 220:15.0 221:5.0 224:1.0 225:3.0 226:1.0 227:3.0 228:2.0 230:1.0 231:24.0 232:2.0 233:33.0 234:25.0 235:5.0 237:2.0 238:5.0 239:2.0 240:5.0 241:2.0 244:3.0 245:5.0 246:2.0 249:6.0 250:6.0 251:12.0 252:1.0 253:1.0 257:1.0 259:1.0 260:3.0 262:1.0 264:5.0 268:1.0 269:7.0 270:5.0 271:8.0 272:1.0 273:4.0 274:1.0 275:2.0 276:2.0 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497:6.0 498:18.0 499:9.0 500:3.0 C00503 222285 dodecanol 508488 243 218955 85:848.0 86:96.0 87:260.0 88:204.0 89:2162.0 90:175.0 91:343.0 94:34.0 95:202.0 97:2317.0 98:257.0 99:368.0 100:84.0 101:1119.0 102:69.0 103:2233.0 104:130.0 105:39.0 107:2.0 109:13.0 110:1185.0 111:1111.0 112:146.0 113:110.0 114:323.0 115:439.0 116:10.0 117:95.0 118:230.0 119:2.0 120:1.0 121:2.0 123:4.0 125:109.0 128:17.0 129:491.0 130:34.0 132:6.0 133:12.0 134:68.0 136:3.0 140:30.0 142:6.0 143:58.0 146:6.0 147:362.0 148:3.0 149:51.0 155:51.0 156:122.0 157:4.0 158:54.0 159:2.0 160:69.0 167:5.0 168:7.0 169:2.0 170:24.0 171:39.0 172:41.0 173:17.0 174:2.0 181:1.0 183:1.0 185:10.0 186:17.0 188:3.0 189:2.0 191:1393.0 192:175.0 193:4.0 198:102.0 199:10.0 200:87.0 201:12.0 203:170.0 204:12.0 217:109.0 223:4.0 228:147.0 229:2.0 241:1.0 243:2233.0 244:434.0 245:91.0 246:2.0 253:3.0 256:4.0 258:4.0 259:13.0 284:11.0 285:5.0 290:25.0 313:4.0 314:1.0 332:1.0 339:1.0 C02277 8193 dihydro-3-coumaric acid 583527 205 275091 85:665.0 86:52.0 88:1430.0 89:279.0 90:100.0 91:486.0 92:56.0 93:325.0 94:17.0 95:757.0 96:210.0 97:1352.0 98:993.0 99:91.0 100:39.0 101:2120.0 102:124.0 103:243.0 104:80.0 105:526.0 106:59.0 107:135.0 108:2.0 109:191.0 110:29.0 111:417.0 112:90.0 113:26.0 115:751.0 116:217.0 117:119.0 118:17.0 119:51.0 120:8.0 121:139.0 122:13.0 123:35.0 124:61.0 125:157.0 127:32.0 128:73.0 129:1254.0 130:169.0 131:191.0 133:69.0 135:307.0 136:53.0 137:77.0 139:12.0 140:170.0 141:27.0 143:3421.0 144:75.0 145:43.0 146:24.0 147:431.0 148:72.0 149:366.0 150:33.0 151:205.0 152:33.0 153:21.0 157:700.0 159:4.0 161:226.0 162:35.0 163:164.0 164:56.0 165:38.0 166:84.0 171:259.0 173:20.0 174:24.0 175:96.0 176:11.0 177:1348.0 178:207.0 179:320.0 180:46.0 181:3.0 185:475.0 186:12.0 187:96.0 188:24.0 189:40.0 191:10.0 192:2973.0 193:883.0 194:198.0 195:15.0 199:1273.0 200:50.0 203:69.0 204:34.0 205:3454.0 206:522.0 207:111.0 211:412.0 213:207.0 220:28.0 221:43.0 227:2.0 229:10.0 242:347.0 249:1.0 251:7.0 273:9.0 295:2.0 296:10.0 309:3.0 310:458.0 311:112.0 312:19.0 317:3.0 342:3.0 455:6.0 461:7.0 473:3.0 483:2.0 C11457 91 cytidine-5'-diphosphate 861380 217 203807 85:43.0 86:41.0 87:58.0 88:3.0 89:197.0 90:17.0 92:18.0 93:2.0 95:18.0 96:22.0 97:63.0 99:390.0 100:98.0 101:229.0 102:37.0 103:1297.0 104:91.0 105:32.0 107:3.0 110:3.0 111:25.0 112:24.0 113:147.0 114:9.0 115:260.0 116:62.0 117:176.0 119:5.0 121:4.0 124:10.0 125:11.0 126:51.0 127:43.0 128:5.0 129:487.0 130:65.0 131:180.0 132:3.0 133:431.0 134:54.0 135:9.0 136:1.0 137:11.0 138:22.0 140:44.0 141:16.0 142:26.0 143:177.0 144:9.0 145:54.0 146:10.0 147:937.0 148:237.0 149:184.0 151:5.0 153:98.0 154:22.0 156:18.0 157:62.0 158:5.0 159:5.0 160:7.0 163:42.0 164:18.0 165:19.0 168:55.0 169:760.0 170:123.0 171:73.0 172:18.0 173:12.0 174:23.0 175:3.0 177:7.0 179:3.0 180:1.0 183:68.0 185:137.0 186:1.0 187:9.0 189:82.0 190:23.0 191:192.0 192:23.0 195:2.0 196:9.0 197:7.0 198:10.0 199:3.0 200:3.0 201:10.0 202:4.0 203:36.0 204:25.0 207:34.0 211:66.0 212:8.0 213:92.0 214:14.0 215:67.0 216:10.0 217:2006.0 218:455.0 219:197.0 220:32.0 222:5.0 223:9.0 226:38.0 227:5.0 228:2.0 229:17.0 230:84.0 231:59.0 232:4.0 233:12.0 234:2.0 235:6.0 236:10.0 238:21.0 239:38.0 240:3.0 241:13.0 242:17.0 243:236.0 244:49.0 245:111.0 246:29.0 247:20.0 248:4.0 250:6.0 253:8.0 254:5.0 255:3.0 257:25.0 258:11.0 259:332.0 260:80.0 261:32.0 262:3.0 263:5.0 265:34.0 267:5.0 269:11.0 270:1.0 271:21.0 272:1.0 273:3.0 277:6.0 278:4.0 280:24.0 283:8.0 285:4.0 287:6.0 288:7.0 289:10.0 291:4.0 293:5.0 294:3.0 298:5.0 299:43.0 300:10.0 301:8.0 302:7.0 303:9.0 305:1.0 306:5.0 307:7.0 310:6.0 311:17.0 314:3.0 315:35.0 316:19.0 317:18.0 319:10.0 320:18.0 321:5.0 323:5.0 324:9.0 329:12.0 330:6.0 331:5.0 332:8.0 333:3.0 334:5.0 336:8.0 337:7.0 338:4.0 344:2.0 345:7.0 346:2.0 347:4.0 348:5.0 349:11.0 350:2.0 351:1.0 352:8.0 353:5.0 354:4.0 357:6.0 358:1.0 359:3.0 361:4.0 364:2.0 367:2.0 368:8.0 370:18.0 371:8.0 372:9.0 375:11.0 377:8.0 378:6.0 379:4.0 381:12.0 382:1.0 383:5.0 384:1.0 388:16.0 390:11.0 391:9.0 392:4.0 393:3.0 394:5.0 397:8.0 398:2.0 401:7.0 403:12.0 404:3.0 406:2.0 407:6.0 410:11.0 411:2.0 412:5.0 413:2.0 415:18.0 417:4.0 419:11.0 420:11.0 421:2.0 423:2.0 424:3.0 425:8.0 427:1.0 428:6.0 433:6.0 436:1.0 437:2.0 438:1.0 439:6.0 440:8.0 441:10.0 442:9.0 444:6.0 445:2.0 446:14.0 447:5.0 448:2.0 449:12.0 450:6.0 451:11.0 452:7.0 453:14.0 454:7.0 455:1.0 456:6.0 457:1.0 458:2.0 459:2.0 460:18.0 461:16.0 463:13.0 470:3.0 474:21.0 475:3.0 478:7.0 479:3.0 481:1.0 482:5.0 486:2.0 487:4.0 488:1.0 490:9.0 492:10.0 493:1.0 495:18.0 497:1.0 498:5.0 499:6.0 500:11.0 C00112 290 cystine 804143 218 223490 86:679.0 87:225.0 88:10.0 90:102.0 91:35.0 98:43.0 100:9221.0 101:1180.0 102:559.0 103:367.0 105:127.0 106:13.0 113:26.0 114:903.0 115:2311.0 116:1566.0 117:381.0 118:111.0 120:264.0 124:51.0 128:36.0 129:197.0 130:564.0 131:766.0 132:2303.0 133:762.0 134:35.0 142:2.0 143:4.0 144:434.0 145:1.0 146:13004.0 147:7071.0 148:5452.0 149:882.0 150:228.0 158:81.0 159:51.0 160:302.0 172:336.0 173:30.0 174:306.0 176:30.0 178:975.0 179:112.0 180:124.0 187:8.0 188:557.0 190:62.0 197:62.0 202:122.0 203:268.0 204:264.0 209:19.0 212:9.0 216:834.0 217:209.0 218:13260.0 219:2819.0 220:1851.0 221:126.0 222:149.0 223:13.0 224:29.0 231:63.0 232:1491.0 233:300.0 234:134.0 237:2.0 248:168.0 249:244.0 250:109.0 251:30.0 254:29.0 260:189.0 261:27.0 262:20.0 264:1186.0 265:481.0 266:2473.0 267:487.0 268:304.0 269:52.0 277:6.0 281:41.0 288:146.0 289:120.0 290:21.0 291:66.0 292:46.0 293:15.0 294:4.0 296:234.0 297:716.0 298:165.0 299:117.0 318:13.0 321:7.0 322:56.0 337:5.0 338:85.0 339:31.0 341:27.0 383:17.0 385:9.0 410:45.0 411:779.0 412:277.0 413:175.0 414:18.0 426:9.0 482:12.0 C00491 67678 cysteine-glycine 715639 220 227594 86:555.0 88:246.0 91:545.0 98:58.0 100:2576.0 101:711.0 102:497.0 106:180.0 111:45.0 114:75.0 115:246.0 116:1217.0 117:850.0 118:37.0 120:19.0 127:7.0 128:7.0 129:276.0 130:700.0 132:1267.0 134:167.0 140:83.0 141:169.0 142:388.0 146:312.0 147:12.0 148:19.0 150:92.0 153:52.0 156:295.0 157:461.0 158:395.0 159:8.0 163:43.0 172:300.0 173:15.0 174:274.0 179:36.0 181:1.0 184:22.0 185:152.0 198:46.0 204:9.0 208:28.0 209:17.0 212:7.0 215:12.0 219:52.0 220:6252.0 221:840.0 222:1001.0 223:97.0 227:1.0 229:147.0 238:45.0 240:13.0 242:23.0 243:10.0 246:18.0 249:70.0 257:2.0 259:37.0 260:30.0 266:17.0 271:19.0 273:6.0 274:11.0 275:973.0 276:150.0 277:23.0 279:15.0 290:8.0 291:25.0 299:35.0 300:19.0 303:2.0 306:31.0 311:21.0 319:34.0 320:200.0 324:20.0 326:2.0 331:11.0 335:2.0 337:10.0 339:1.0 360:285.0 361:172.0 362:25.0 364:7.0 368:7.0 376:7.0 379:77.0 380:15.0 390:2.0 393:3.0 428:4.0 436:17.0 440:7.0 452:29.0 459:3.0 469:2.0 484:6.0 C01419 439498 cysteine 497030 220 617503 85:37.0 86:181.0 89:98.0 90:57.0 91:109.0 99:18.0 100:4562.0 101:514.0 107:133.0 110:11.0 112:23.0 114:181.0 115:304.0 116:1240.0 118:30.0 125:3.0 130:241.0 132:1447.0 133:229.0 134:193.0 144:26.0 146:367.0 147:805.0 158:12.0 160:18.0 174:60.0 188:3.0 194:23.0 203:73.0 204:370.0 205:84.0 206:32.0 218:5496.0 219:1126.0 220:6304.0 221:1228.0 222:822.0 223:56.0 224:3.0 232:154.0 254:85.0 269:5.0 292:84.0 294:203.0 295:37.0 cyano-L-alanine 404014 141 200605 85:175.0 86:402.0 87:65.0 88:41.0 89:58.0 90:30.0 91:591.0 92:36.0 93:67.0 94:10.0 95:15.0 98:1204.0 99:1093.0 100:1162.0 101:303.0 102:128.0 103:600.0 105:20.0 107:131.0 108:146.0 110:1148.0 111:135.0 112:24.0 113:10.0 114:142.0 115:118.0 116:389.0 117:101.0 118:16.0 119:16.0 123:5.0 124:4.0 125:43.0 126:25.0 127:98.0 128:231.0 130:287.0 132:88.0 134:94.0 136:38.0 139:3.0 140:36.0 141:8512.0 142:981.0 143:325.0 144:32.0 145:586.0 146:49.0 147:629.0 148:109.0 149:9.0 151:103.0 152:17.0 153:65.0 154:21.0 155:8.0 156:826.0 157:24.0 158:60.0 159:35.0 160:14.0 162:2.0 166:17.0 167:5.0 168:1.0 171:25.0 172:19.0 173:401.0 174:60.0 175:10.0 176:2.0 180:190.0 183:1.0 184:1114.0 185:53.0 188:152.0 196:4.0 198:8.0 199:26.0 200:13.0 202:522.0 203:83.0 204:254.0 206:7.0 207:1.0 210:9.0 212:21.0 215:312.0 216:59.0 218:172.0 225:1.0 226:15.0 227:3.0 228:14.0 229:9.0 230:8.0 234:5.0 241:5.0 242:1.0 243:153.0 244:11.0 245:1.0 246:4.0 249:1.0 251:1.0 254:6.0 255:7.0 258:1.0 262:7.0 264:2.0 268:3.0 270:2.0 272:3.0 274:2.0 278:3.0 290:3.0 292:3.0 294:1.0 296:6.0 297:3.0 298:4.0 300:5.0 306:2.0 307:1.0 314:1.0 316:1.0 322:3.0 330:1.0 331:1.0 338:2.0 339:1.0 346:3.0 349:1.0 350:2.0 352:3.0 355:3.0 359:3.0 362:2.0 364:1.0 367:4.0 372:2.0 378:2.0 379:4.0 380:2.0 382:2.0 383:1.0 385:1.0 391:3.0 396:5.0 398:6.0 411:3.0 412:4.0 416:7.0 417:3.0 422:2.0 426:4.0 434:1.0 438:1.0 440:2.0 447:8.0 448:3.0 451:1.0 455:4.0 456:3.0 458:4.0 462:3.0 467:1.0 469:4.0 470:2.0 471:3.0 472:1.0 478:2.0 491:1.0 493:2.0 499:3.0 500:10.0 C02512 13538 creatinine 504442 115 618071 85:417.0 86:870.0 87:461.0 88:121.0 89:132.0 90:24.0 91:16.0 98:187.0 99:1538.0 100:11714.0 101:1416.0 102:645.0 103:28.0 105:41.0 108:20.0 110:1.0 111:97.0 112:199.0 113:818.0 114:2198.0 115:28274.0 116:3544.0 117:1481.0 118:104.0 119:78.0 125:58.0 126:290.0 127:56.0 128:669.0 129:190.0 130:1040.0 131:1079.0 132:237.0 133:170.0 134:94.0 137:41.0 138:8.0 139:93.0 141:386.0 142:519.0 143:12231.0 144:1596.0 145:561.0 146:254.0 147:2087.0 148:183.0 149:130.0 150:28.0 155:318.0 156:22.0 157:459.0 158:602.0 159:92.0 160:54.0 167:51.0 168:54.0 169:22.0 170:111.0 171:4363.0 172:1036.0 173:406.0 174:69.0 176:17.0 182:17.0 183:20.0 184:69.0 185:83.0 186:65.0 187:880.0 188:334.0 189:92.0 196:42.0 197:3.0 198:19.0 199:177.0 200:104.0 201:160.0 202:25.0 203:42.0 204:67.0 212:5.0 213:30.0 214:64.0 215:410.0 216:160.0 218:7.0 225:9.0 226:243.0 227:78.0 231:3.0 235:11.0 240:70.0 241:486.0 242:147.0 243:43.0 245:65.0 246:7.0 251:3.0 253:19.0 254:10.0 255:6.0 256:126.0 257:78.0 259:10.0 260:3.0 265:3.0 267:7.0 268:9.0 270:2.0 273:12.0 274:170.0 275:22.0 276:6.0 286:16.0 287:2.0 298:14.0 301:8.0 306:10.0 312:28.0 313:8.0 314:1240.0 315:351.0 316:170.0 317:65.0 319:2.0 321:1.0 322:13.0 328:86.0 329:1992.0 330:696.0 331:378.0 332:53.0 333:7.0 344:4.0 347:2.0 348:4.0 358:1.0 363:4.0 367:6.0 371:15.0 377:31.0 381:14.0 385:2.0 389:1.0 396:7.0 403:4.0 407:3.0 416:2.0 421:26.0 427:12.0 443:5.0 455:5.0 457:3.0 458:1.0 459:9.0 461:12.0 466:4.0 468:13.0 480:18.0 485:2.0 494:12.0 499:3.0 conduritol beta expoxide 704785 318 367981 85:119.0 94:244.0 95:653.0 96:2410.0 97:1061.0 98:1391.0 99:377.0 103:2818.0 104:515.0 105:7.0 106:160.0 108:119.0 109:523.0 110:3023.0 111:397.0 112:167.0 116:406.0 117:11638.0 118:2342.0 119:1222.0 121:9.0 123:771.0 124:395.0 129:6490.0 130:7305.0 131:1564.0 132:938.0 133:1968.0 134:3592.0 137:319.0 138:76.0 141:218.0 143:931.0 145:1443.0 147:9814.0 148:1367.0 149:165.0 151:234.0 152:467.0 153:134.0 155:316.0 156:3.0 157:521.0 159:323.0 161:254.0 165:39.0 166:173.0 169:279.0 171:428.0 172:90.0 175:93.0 183:219.0 184:528.0 185:855.0 186:44.0 187:49.0 188:92.0 189:726.0 190:295.0 191:6248.0 192:1513.0 193:691.0 194:390.0 199:489.0 200:385.0 203:266.0 204:3686.0 205:885.0 206:168.0 208:114.0 209:23.0 213:41.0 215:189.0 216:66.0 217:8404.0 218:1441.0 219:616.0 220:168.0 221:674.0 222:166.0 223:108.0 229:17.0 230:113.0 231:24.0 236:232.0 237:8.0 242:22.0 243:180.0 244:47.0 255:15.0 257:25.0 259:41.0 265:674.0 266:181.0 267:116.0 279:6.0 282:4.0 284:20.0 289:12.0 291:264.0 292:130.0 293:327.0 294:12.0 303:3.0 304:53.0 305:6109.0 306:1683.0 307:643.0 308:148.0 311:596.0 312:160.0 317:161.0 318:6990.0 319:2606.0 320:1072.0 321:212.0 322:41.0 326:71.0 339:44.0 342:171.0 343:74.0 355:54.0 358:95.0 367:195.0 368:10.0 369:39.0 378:1.0 386:32.0 393:62.0 395:57.0 419:53.0 426:9.0 432:63.0 445:9.0 452:46.0 citrulline 620728 157 228157 85:2825.0 86:7247.0 87:953.0 88:941.0 89:1439.0 90:1221.0 91:235.0 94:906.0 95:815.0 98:4279.0 99:5206.0 100:8317.0 101:3186.0 102:3144.0 103:15692.0 104:1685.0 105:683.0 107:928.0 108:123.0 109:564.0 111:391.0 112:234.0 113:29.0 114:1627.0 115:2867.0 116:1237.0 117:4323.0 118:1610.0 119:1332.0 122:47.0 124:482.0 125:428.0 126:740.0 127:430.0 128:2921.0 129:3919.0 130:3578.0 131:2450.0 132:860.0 133:3653.0 135:209.0 137:588.0 138:1570.0 139:768.0 140:2042.0 141:6730.0 142:1644.0 143:1976.0 144:3202.0 145:104.0 146:638.0 147:16468.0 148:2828.0 149:2883.0 150:690.0 151:51.0 153:310.0 154:639.0 155:1594.0 156:2412.0 157:32603.0 158:5229.0 159:2028.0 161:695.0 162:17.0 163:228.0 166:72.0 167:710.0 168:830.0 169:143.0 171:2112.0 172:2403.0 173:1012.0 174:27924.0 175:5780.0 176:3163.0 177:481.0 182:126.0 183:456.0 184:167.0 185:402.0 186:264.0 187:1389.0 188:591.0 189:2297.0 190:302.0 192:286.0 193:18.0 196:407.0 198:316.0 201:127.0 202:487.0 203:262.0 204:505.0 205:1757.0 206:341.0 207:80.0 209:236.0 210:123.0 212:194.0 215:491.0 216:987.0 217:5114.0 218:2983.0 219:1100.0 220:221.0 221:801.0 222:161.0 223:296.0 225:7.0 227:222.0 228:188.0 229:213.0 230:74.0 231:889.0 232:401.0 233:632.0 234:1283.0 235:238.0 236:512.0 239:77.0 240:545.0 241:364.0 242:171.0 243:415.0 244:1074.0 245:545.0 246:234.0 247:1548.0 248:406.0 249:23.0 253:961.0 254:361.0 255:390.0 256:9880.0 257:2132.0 258:501.0 259:76.0 260:47.0 262:61.0 265:9.0 267:1.0 268:209.0 270:120.0 271:205.0 272:265.0 274:81.0 275:903.0 276:279.0 277:131.0 278:93.0 279:29.0 281:37.0 282:5.0 283:109.0 284:61.0 285:385.0 286:105.0 290:97.0 291:128.0 292:19.0 294:56.0 296:54.0 298:2.0 299:117.0 301:10.0 304:148.0 305:212.0 306:5039.0 307:2866.0 308:1019.0 309:228.0 310:19.0 311:90.0 319:51.0 321:40.0 322:8.0 323:25.0 325:28.0 326:1.0 329:15.0 330:25.0 332:208.0 333:178.0 334:81.0 335:71.0 340:35.0 341:34.0 342:10.0 343:182.0 345:66.0 346:84.0 347:15.0 348:12.0 349:43.0 351:52.0 352:33.0 358:36.0 359:14.0 360:133.0 361:11.0 362:258.0 363:649.0 364:157.0 365:45.0 366:16.0 373:412.0 374:60.0 377:65.0 379:10.0 382:1.0 385:52.0 387:64.0 389:1.0 390:4.0 391:2.0 393:89.0 394:231.0 395:100.0 401:5.0 407:38.0 414:11.0 419:19.0 423:19.0 425:49.0 431:16.0 433:13.0 434:8.0 435:1.0 438:2.0 440:3.0 449:19.0 450:78.0 451:57.0 461:36.0 463:14.0 464:18.0 465:467.0 466:196.0 471:2.0 472:4.0 473:3.0 474:4.0 475:10.0 485:3.0 494:15.0 495:77.0 496:14.0 498:9.0 499:41.0 C00327 9750 citric acid 617288 273 199168 85:3849.0 86:1455.0 87:4550.0 88:3181.0 89:2937.0 90:601.0 93:7393.0 94:929.0 95:8198.0 96:1942.0 97:7881.0 98:2221.0 99:22430.0 100:2888.0 101:7709.0 102:2368.0 103:11569.0 104:1985.0 105:3723.0 106:497.0 107:518.0 108:559.0 109:497.0 110:387.0 111:12750.0 112:1419.0 113:4118.0 114:1717.0 115:26745.0 116:11367.0 117:22210.0 118:2897.0 119:6345.0 120:845.0 121:1616.0 122:223.0 123:658.0 124:310.0 125:723.0 126:689.0 127:2010.0 128:766.0 129:38699.0 130:5114.0 131:32541.0 132:5640.0 133:62876.0 134:8708.0 135:7190.0 136:766.0 137:444.0 138:310.0 139:5632.0 140:853.0 141:9846.0 142:2119.0 143:22170.0 144:2828.0 145:3043.0 146:1203.0 147:360797.0 148:55623.0 149:61144.0 150:7983.0 151:4670.0 152:524.0 153:491.0 154:299.0 155:1556.0 156:1271.0 157:8564.0 158:1421.0 159:2787.0 160:470.0 161:2366.0 162:764.0 163:6944.0 164:1213.0 165:828.0 166:184.0 167:266.0 168:189.0 169:5088.0 170:1076.0 171:6863.0 172:1600.0 173:3504.0 174:665.0 175:1958.0 176:467.0 177:1674.0 178:317.0 179:382.0 180:131.0 181:210.0 182:204.0 183:56385.0 184:8656.0 185:15635.0 186:2321.0 187:1367.0 188:289.0 189:5246.0 190:4382.0 191:5847.0 192:1266.0 193:1598.0 194:276.0 195:343.0 196:115.0 197:322.0 198:159.0 199:594.0 200:335.0 201:3420.0 202:742.0 203:990.0 204:2863.0 205:3356.0 206:875.0 207:7962.0 208:1702.0 209:1080.0 210:232.0 211:59616.0 212:9139.0 213:10999.0 214:1675.0 215:9381.0 216:2399.0 217:16081.0 218:3112.0 219:2382.0 220:446.0 221:25382.0 222:5869.0 223:3477.0 224:626.0 225:290.0 226:151.0 227:306.0 228:384.0 229:7962.0 230:2335.0 231:13943.0 232:2933.0 233:1853.0 234:364.0 235:360.0 236:171.0 237:284.0 238:152.0 239:162.0 240:133.0 241:703.0 242:278.0 243:1346.0 244:1523.0 246:186.0 247:134.0 248:125.0 249:171.0 250:145.0 251:129.0 252:74.0 253:69.0 254:78.0 255:156.0 256:350.0 257:26537.0 258:6214.0 259:5677.0 260:1129.0 261:620.0 262:182.0 263:168.0 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484:1.0 487:1.0 488:12.0 490:2.0 493:1.0 494:3.0 C00158 311 cholesterol 1075918 129 372926 85:4019.0 86:469.0 87:800.0 88:347.0 89:2410.0 90:354.0 91:30157.0 92:5186.0 93:23035.0 94:4352.0 95:29508.0 96:2762.0 97:6466.0 98:646.0 99:1820.0 100:271.0 101:3342.0 102:681.0 103:2908.0 104:1985.0 105:26861.0 106:5928.0 107:20064.0 108:4033.0 109:12508.0 110:1814.0 111:4006.0 112:430.0 113:1270.0 114:303.0 115:5233.0 116:2990.0 117:10086.0 118:3291.0 119:21290.0 120:9611.0 121:17207.0 122:3022.0 123:5196.0 124:519.0 125:1704.0 126:223.0 127:1343.0 128:3353.0 129:55011.0 130:9612.0 131:13485.0 132:4145.0 133:11379.0 134:2981.0 135:7264.0 136:1315.0 137:2184.0 138:310.0 139:773.0 140:138.0 141:2003.0 142:1841.0 143:9325.0 144:3233.0 145:16281.0 146:4294.0 147:7773.0 148:2473.0 149:4089.0 150:744.0 151:1560.0 152:417.0 153:944.0 154:411.0 155:3663.0 156:1319.0 157:4343.0 158:2248.0 159:9207.0 160:6138.0 161:7056.0 162:1935.0 163:4752.0 164:824.0 165:1548.0 166:396.0 167:658.0 168:707.0 169:1682.0 170:552.0 171:2775.0 172:1057.0 173:4121.0 174:1822.0 175:2889.0 176:481.0 177:1934.0 178:427.0 179:1222.0 180:277.0 181:1197.0 182:698.0 183:870.0 184:417.0 185:2110.0 186:620.0 187:1494.0 188:576.0 189:1921.0 190:359.0 191:1063.0 192:218.0 193:1125.0 194:383.0 195:538.0 196:500.0 197:934.0 198:408.0 199:2076.0 200:854.0 201:1831.0 202:462.0 203:2275.0 204:464.0 205:906.0 206:607.0 207:1312.0 208:437.0 209:527.0 210:143.0 211:331.0 212:220.0 213:3605.0 214:1122.0 215:1721.0 216:380.0 217:1660.0 218:436.0 219:1366.0 220:346.0 221:396.0 222:107.0 223:46.0 224:76.0 225:133.0 226:76.0 227:757.0 228:673.0 229:823.0 230:232.0 231:478.0 232:105.0 233:1460.0 234:301.0 235:289.0 236:54.0 237:103.0 238:54.0 239:192.0 240:57.0 241:581.0 242:224.0 243:287.0 244:132.0 245:765.0 246:417.0 247:2969.0 248:605.0 249:361.0 250:158.0 251:150.0 252:6.0 253:206.0 254:228.0 255:3406.0 256:783.0 257:314.0 258:109.0 259:775.0 260:486.0 261:370.0 262:35.0 263:44.0 264:38.0 265:53.0 267:99.0 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445:186.0 455:4.0 456:14.0 457:230.0 458:2041.0 459:1372.0 460:502.0 461:176.0 487:3.0 489:13.0 C00187 5997 cellobiotol 956355 204 200508 85:53.0 86:3.0 87:100.0 88:30.0 89:359.0 90:8.0 91:10.0 93:6.0 95:4.0 96:29.0 97:95.0 99:59.0 101:342.0 102:34.0 103:2999.0 104:232.0 105:125.0 106:19.0 109:5.0 110:4.0 111:33.0 112:3.0 113:57.0 114:2.0 115:79.0 116:132.0 117:2197.0 118:187.0 119:131.0 120:4.0 121:3.0 125:1.0 127:13.0 129:1539.0 130:103.0 131:332.0 132:28.0 133:646.0 134:130.0 135:90.0 137:1.0 138:2.0 139:24.0 141:15.0 142:25.0 143:351.0 144:17.0 145:40.0 146:1.0 147:4486.0 148:707.0 149:477.0 150:40.0 151:22.0 153:13.0 154:5.0 155:132.0 156:14.0 157:194.0 158:1.0 159:11.0 161:14.0 163:49.0 164:4.0 165:7.0 167:5.0 169:512.0 170:35.0 171:20.0 173:19.0 175:32.0 176:7.0 177:35.0 178:6.0 183:217.0 184:10.0 185:8.0 189:423.0 190:80.0 191:1009.0 192:126.0 193:52.0 197:1.0 201:3.0 202:3.0 203:65.0 204:5560.0 205:2232.0 206:629.0 207:280.0 208:54.0 209:14.0 211:4.0 215:18.0 216:9.0 217:2524.0 218:549.0 219:171.0 220:31.0 221:59.0 222:4.0 223:15.0 224:2.0 229:51.0 230:23.0 231:372.0 232:60.0 233:101.0 234:7.0 235:5.0 236:4.0 241:1.0 242:12.0 243:153.0 244:25.0 245:30.0 246:4.0 247:3.0 252:1.0 255:91.0 256:12.0 257:25.0 258:8.0 259:30.0 260:19.0 263:5.0 265:6.0 266:2.0 267:2.0 269:1.0 270:1.0 271:146.0 272:21.0 273:33.0 274:1.0 276:1.0 277:2.0 278:4.0 281:29.0 282:7.0 283:2.0 284:2.0 291:30.0 296:1.0 297:3.0 305:68.0 306:15.0 307:80.0 313:4.0 316:2.0 319:160.0 320:45.0 321:9.0 326:3.0 329:3.0 331:95.0 332:25.0 333:12.0 334:2.0 344:7.0 345:379.0 346:132.0 347:56.0 355:2.0 361:672.0 362:198.0 363:75.0 364:10.0 365:1.0 385:6.0 400:5.0 415:1.0 419:1.0 428:3.0 435:17.0 436:3.0 444:1.0 449:2.0 450:13.0 451:70.0 452:12.0 453:2.0 480:2.0 482:1.0 486:2.0 497:1.0 499:1.0 n/a 160514 caprylic acid 343899 201 331346 85:1274.0 86:1172.0 89:83.0 90:215.0 93:310.0 94:5.0 95:175.0 97:664.0 98:797.0 99:1037.0 101:1302.0 105:1152.0 108:557.0 109:1592.0 110:689.0 111:168.0 116:2328.0 117:51908.0 118:4374.0 125:247.0 126:446.0 127:70.0 129:18046.0 130:3371.0 131:13510.0 132:12750.0 141:121.0 143:914.0 144:259.0 145:4621.0 146:269.0 155:123.0 156:14.0 157:1800.0 159:1034.0 160:40.0 170:26.0 171:236.0 172:69.0 173:1238.0 175:67.0 187:170.0 188:107.0 201:23379.0 202:4073.0 203:1403.0 204:176.0 206:198.0 216:189.0 217:53.0 219:306.0 220:138.0 234:5.0 238:5.0 242:5.0 243:2.0 249:190.0 252:2.0 260:23.0 264:56.0 265:20.0 277:20.0 282:1.0 289:3.0 292:26.0 312:38.0 319:19.0 323:4.0 329:23.0 330:5.0 344:8.0 359:4.0 360:10.0 364:15.0 368:1.0 373:14.0 378:3.0 382:6.0 384:1.0 387:32.0 392:13.0 396:1.0 400:10.0 407:9.0 414:12.0 415:7.0 448:1.0 461:25.0 468:24.0 479:2.0 486:5.0 C06423 379 capric acid 451122 117 213517 85:16.0 86:49.0 89:92.0 90:2.0 92:9.0 93:4.0 95:59.0 97:1.0 98:26.0 99:2.0 100:5.0 102:2.0 103:186.0 104:8.0 105:10.0 107:1.0 111:8.0 112:4.0 114:2.0 116:30.0 117:1634.0 118:88.0 120:2.0 121:2.0 124:4.0 126:4.0 129:500.0 130:17.0 131:266.0 132:333.0 133:45.0 141:1.0 142:8.0 145:113.0 146:2.0 147:6.0 152:1.0 156:1.0 163:8.0 165:2.0 167:5.0 172:19.0 173:53.0 174:15.0 180:1.0 183:2.0 184:2.0 185:2.0 186:2.0 195:4.0 196:6.0 198:1.0 199:1.0 201:33.0 213:3.0 216:2.0 227:1.0 229:442.0 230:55.0 231:3.0 234:2.0 242:1.0 243:4.0 259:3.0 262:1.0 264:1.0 274:2.0 276:4.0 284:3.0 286:3.0 287:5.0 288:1.0 290:1.0 294:1.0 297:7.0 302:4.0 304:1.0 320:2.0 322:1.0 328:8.0 329:3.0 332:6.0 339:2.0 341:1.0 343:1.0 348:2.0 350:3.0 353:3.0 355:2.0 357:7.0 358:1.0 359:2.0 361:7.0 362:1.0 363:1.0 365:4.0 368:3.0 372:2.0 373:4.0 374:1.0 376:2.0 377:10.0 378:1.0 380:3.0 382:4.0 383:1.0 386:7.0 389:3.0 391:2.0 395:1.0 401:2.0 411:2.0 417:8.0 423:1.0 424:4.0 426:4.0 430:6.0 433:1.0 434:8.0 435:4.0 436:2.0 438:1.0 440:15.0 441:3.0 442:2.0 444:1.0 446:1.0 448:1.0 451:2.0 455:6.0 459:3.0 461:8.0 466:5.0 467:1.0 468:3.0 472:1.0 475:2.0 480:5.0 482:3.0 484:4.0 485:5.0 489:5.0 493:4.0 494:2.0 495:5.0 497:4.0 500:2.0 C01571 2969 butane-2,3-diol (NIST) 204284 117 225839 85:654.0 86:65.0 87:19667.0 88:8625.0 89:2818.0 90:1236.0 91:2300.0 92:18.0 94:823.0 98:1095.0 99:980.0 100:4736.0 101:19228.0 102:13705.0 103:12357.0 104:5503.0 105:2866.0 106:1070.0 107:1107.0 108:589.0 113:1977.0 114:387.0 115:14035.0 116:11875.0 117:477933.0 118:52514.0 119:22296.0 120:1816.0 121:172.0 123:13.0 124:30.0 128:700.0 129:8244.0 130:1715.0 131:21042.0 132:4655.0 133:43294.0 135:3549.0 136:637.0 138:77.0 139:327.0 140:1.0 141:92.0 142:98.0 143:663.0 144:10663.0 145:2290.0 147:158517.0 148:20959.0 149:21925.0 150:2804.0 151:1206.0 152:779.0 156:47.0 161:277.0 166:197.0 170:112.0 172:711.0 173:315.0 174:594.0 175:353.0 176:66.0 183:1.0 188:48.0 190:226.0 200:412.0 201:229.0 203:304.0 209:1.0 216:180.0 217:264.0 218:44.0 219:6371.0 220:1325.0 221:151.0 228:28.0 231:97.0 232:170.0 233:111.0 297:64.0 301:41.0 339:4.0 340:17.0 346:2.0 361:2.0 367:1.0 415:20.0 469:26.0 C03044 262 beta-sitosterol 1126938 129 338849 85:764.0 89:87.0 91:1276.0 92:176.0 93:1347.0 94:157.0 95:1897.0 96:124.0 97:349.0 99:114.0 101:69.0 104:53.0 105:1425.0 106:268.0 107:1555.0 108:222.0 109:804.0 110:51.0 111:294.0 116:136.0 117:158.0 118:138.0 119:1604.0 120:763.0 121:1328.0 122:161.0 123:293.0 124:3.0 125:168.0 128:46.0 129:4034.0 130:615.0 131:670.0 132:98.0 133:389.0 134:87.0 135:239.0 136:170.0 137:60.0 139:25.0 142:71.0 143:485.0 144:132.0 145:1153.0 146:218.0 147:115.0 148:43.0 150:13.0 151:72.0 155:231.0 156:1.0 157:153.0 158:110.0 159:621.0 160:416.0 161:439.0 162:45.0 163:435.0 164:58.0 169:46.0 171:83.0 172:11.0 173:373.0 174:89.0 175:114.0 176:65.0 177:287.0 178:15.0 179:146.0 181:37.0 182:7.0 183:15.0 185:127.0 186:20.0 187:41.0 188:3.0 189:148.0 190:22.0 191:15.0 192:149.0 193:63.0 194:80.0 195:35.0 196:7.0 197:22.0 199:70.0 200:5.0 201:123.0 202:15.0 203:183.0 204:184.0 205:40.0 207:1521.0 208:387.0 209:174.0 211:18.0 213:224.0 214:21.0 215:108.0 217:257.0 218:34.0 221:34.0 222:54.0 223:31.0 226:7.0 227:11.0 228:66.0 233:12.0 235:88.0 239:50.0 240:48.0 241:54.0 247:6.0 249:163.0 250:13.0 251:156.0 252:59.0 253:115.0 254:44.0 255:236.0 256:3.0 259:33.0 262:12.0 265:199.0 266:72.0 267:197.0 268:23.0 269:69.0 275:95.0 276:15.0 279:9.0 281:248.0 282:166.0 283:38.0 287:20.0 291:18.0 295:53.0 297:27.0 300:11.0 301:7.0 303:5.0 307:26.0 309:28.0 313:68.0 323:15.0 325:275.0 326:86.0 327:191.0 328:56.0 329:22.0 333:5.0 335:22.0 341:210.0 342:88.0 343:164.0 348:14.0 353:38.0 354:11.0 355:61.0 356:181.0 357:412.0 358:294.0 359:7.0 361:17.0 363:3.0 368:28.0 369:18.0 370:5.0 375:27.0 378:19.0 381:189.0 382:152.0 383:74.0 384:28.0 387:40.0 396:476.0 397:330.0 398:61.0 399:35.0 401:85.0 412:1.0 415:61.0 428:7.0 430:103.0 431:98.0 432:13.0 437:22.0 440:13.0 441:14.0 451:6.0 460:20.0 461:12.0 471:46.0 472:35.0 473:5.0 474:1.0 484:9.0 485:37.0 486:174.0 487:207.0 488:71.0 489:17.0 490:43.0 C01753 222284 beta-alanine 435375 248 233412 86:21789.0 87:7246.0 88:5778.0 89:4138.0 90:624.0 91:11715.0 92:587.0 93:1760.0 97:3377.0 98:1347.0 99:5303.0 100:17860.0 101:5739.0 102:5352.0 103:7699.0 104:22951.0 105:3353.0 106:134.0 107:3441.0 108:294.0 109:5375.0 110:4964.0 113:3606.0 114:774.0 115:3726.0 116:5435.0 117:9899.0 118:5074.0 119:2195.0 120:1029.0 121:86.0 123:906.0 124:2343.0 125:467.0 127:802.0 128:3624.0 129:2296.0 130:10682.0 131:4364.0 132:2046.0 133:17475.0 134:10254.0 135:44.0 136:1945.0 137:301.0 138:421.0 140:425.0 141:245.0 142:2047.0 143:944.0 144:313.0 146:966.0 147:28461.0 148:5122.0 149:3406.0 150:407.0 151:18.0 152:11.0 156:1302.0 157:1465.0 158:339.0 159:16.0 160:2247.0 161:777.0 162:1277.0 163:346.0 164:126.0 165:89.0 166:199.0 167:1021.0 169:343.0 170:382.0 171:121.0 172:1067.0 173:15.0 174:19451.0 175:4600.0 176:2771.0 177:1408.0 178:170.0 181:5688.0 182:577.0 183:86.0 185:673.0 187:210.0 188:1546.0 189:3200.0 190:636.0 191:1511.0 192:285.0 193:236.0 194:69.0 195:1037.0 196:287.0 197:2293.0 198:495.0 200:1608.0 201:321.0 202:1410.0 203:2912.0 204:621.0 205:347.0 206:250.0 207:3701.0 208:616.0 210:49.0 211:485.0 213:165.0 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88:47.0 89:1593.0 90:520.0 91:28457.0 92:2227.0 93:157.0 94:13.0 95:68.0 96:4.0 99:32.0 100:222.0 101:20.0 102:83.0 103:217.0 104:169.0 105:999.0 106:272.0 107:115.0 108:21.0 109:33.0 110:71.0 112:56.0 113:55.0 114:7.0 115:180.0 116:126.0 117:808.0 118:256.0 119:240.0 120:26.0 121:169.0 122:3.0 123:5.0 127:1.0 128:11.0 129:14.0 130:113.0 131:156.0 132:572.0 133:197.0 134:90.0 135:14266.0 136:1990.0 137:552.0 138:22.0 141:2.0 142:3.0 143:8.0 145:307.0 146:109.0 147:1055.0 148:201.0 149:702.0 150:103.0 151:19.0 152:14.0 154:4.0 159:2.0 160:40.0 161:2.0 162:2.0 163:204.0 164:33.0 165:13651.0 166:2038.0 167:519.0 168:34.0 169:1.0 173:4.0 174:2.0 175:7.0 177:4.0 178:2.0 179:307.0 180:1480.0 181:229.0 182:58.0 183:1.0 184:51.0 185:1.0 189:2.0 190:11.0 191:67.0 192:13.0 193:8.0 194:3.0 195:2.0 201:1.0 203:3.0 204:27.0 205:25.0 207:69.0 208:20.0 209:4.0 210:3.0 217:44.0 218:13.0 220:1.0 224:1.0 231:1.0 233:63.0 234:2.0 235:7.0 239:1.0 242:1.0 248:120.0 249:117.0 250:28.0 251:7.0 253:1.0 257:4.0 260:5.0 263:2.0 265:90.0 266:14.0 267:5.0 270:1.0 273:4.0 275:3.0 281:517.0 282:129.0 283:76.0 284:5.0 290:2.0 298:1.0 299:6.0 300:2.0 304:6.0 307:3.0 312:2.0 314:3.0 317:2.0 320:3.0 321:1.0 325:1.0 328:1.0 330:3.0 334:1.0 337:9.0 339:2.0 340:2.0 344:2.0 348:3.0 350:1.0 351:1.0 352:3.0 353:2.0 361:1.0 366:1.0 369:67.0 370:30.0 371:2.0 372:3.0 376:2.0 378:2.0 380:1.0 382:2.0 386:3.0 388:1.0 392:3.0 394:1.0 396:1.0 405:1.0 406:1.0 407:2.0 413:2.0 414:4.0 416:2.0 418:3.0 420:2.0 424:1.0 425:2.0 426:1.0 427:1.0 428:1.0 443:2.0 445:8.0 449:1.0 450:3.0 451:2.0 454:6.0 461:3.0 464:2.0 465:2.0 470:2.0 472:1.0 474:1.0 476:6.0 477:5.0 484:7.0 485:2.0 487:1.0 497:1.0 500:3.0 C00556 244 benzoic acid 338714 179 386128 85:701.0 86:636.0 87:586.0 88:414.0 89:113.0 91:38.0 92:14.0 97:60.0 99:7702.0 100:4008.0 101:494.0 102:282.0 103:277.0 105:16938.0 106:1164.0 107:167.0 108:19.0 110:1059.0 111:159.0 112:3.0 113:62.0 114:261.0 115:23.0 118:138.0 121:321.0 127:69.0 128:38.0 130:1601.0 134:748.0 135:11258.0 136:1602.0 137:152.0 141:175.0 147:3066.0 155:444.0 157:826.0 158:83.0 163:15.0 165:93.0 171:12118.0 172:2584.0 173:1111.0 174:83.0 175:14.0 178:55.0 179:11577.0 180:2066.0 181:580.0 184:736.0 185:137.0 186:444.0 187:13.0 189:1372.0 190:1050.0 191:62.0 193:287.0 194:850.0 195:56.0 204:44.0 216:2.0 218:309.0 219:64.0 220:1.0 228:320.0 229:56.0 249:8.0 275:2.0 299:6.0 327:16.0 328:18.0 343:1.0 356:4.0 362:6.0 363:11.0 375:16.0 377:3.0 391:2.0 401:65.0 402:3.0 403:9.0 422:12.0 C00180 243 behenic acid 919675 132 203290 85:443.0 86:84.0 87:239.0 88:45.0 89:113.0 90:5.0 91:86.0 92:19.0 93:75.0 94:6.0 95:310.0 96:111.0 97:661.0 98:211.0 99:150.0 100:28.0 101:378.0 102:25.0 103:1615.0 104:96.0 105:114.0 106:5.0 107:39.0 109:98.0 110:13.0 111:239.0 112:35.0 113:56.0 114:9.0 115:109.0 116:344.0 117:3631.0 118:306.0 119:133.0 121:48.0 122:2.0 123:33.0 124:12.0 125:74.0 126:7.0 127:25.0 129:1845.0 130:580.0 131:757.0 132:1237.0 133:495.0 134:55.0 135:50.0 137:4.0 138:4.0 139:30.0 140:5.0 141:3.0 143:119.0 144:8.0 145:892.0 146:211.0 147:949.0 148:169.0 149:126.0 150:4.0 151:4.0 152:2.0 153:15.0 155:5.0 156:59.0 157:35.0 158:10.0 159:51.0 160:3.0 163:11.0 164:4.0 166:2.0 167:4.0 168:2.0 169:5.0 170:1.0 171:39.0 172:1.0 173:6.0 174:164.0 175:48.0 176:2.0 177:10.0 178:4.0 181:1.0 182:3.0 183:1.0 185:68.0 187:24.0 188:15.0 189:33.0 195:1.0 196:4.0 198:2.0 199:7.0 201:110.0 202:7.0 203:4.0 204:59.0 205:314.0 206:45.0 207:32.0 208:7.0 211:5.0 213:9.0 215:2.0 217:5.0 218:43.0 219:51.0 220:15.0 221:4.0 225:2.0 227:5.0 228:2.0 231:1.0 232:1.0 233:2.0 235:5.0 242:2.0 243:5.0 246:1.0 247:6.0 249:6.0 250:7.0 252:1.0 253:4.0 254:1.0 258:3.0 260:2.0 262:1.0 264:2.0 265:1.0 266:2.0 268:3.0 269:1.0 271:10.0 279:1.0 283:4.0 284:6.0 286:2.0 288:2.0 289:3.0 293:6.0 294:2.0 297:1.0 299:27.0 300:7.0 301:5.0 303:3.0 304:2.0 306:1.0 308:1.0 310:1.0 311:2.0 313:3.0 314:6.0 320:1.0 321:2.0 324:3.0 326:1.0 327:2.0 329:1.0 332:1.0 334:1.0 338:7.0 339:11.0 340:13.0 343:3.0 345:3.0 348:1.0 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218:28032.0 219:5363.0 220:2374.0 221:1428.0 222:327.0 223:63.0 228:32.0 230:643.0 231:592.0 232:129037.0 233:27468.0 234:11961.0 235:1897.0 236:344.0 237:42.0 242:2.0 243:1019.0 244:1444.0 245:1352.0 246:746.0 247:171.0 248:80.0 260:13.0 261:22.0 262:371.0 263:87.0 264:82.0 289:31.0 290:58.0 291:34.0 292:1674.0 293:435.0 294:249.0 305:29.0 306:3225.0 307:1045.0 308:397.0 309:75.0 314:7.0 316:70.0 332:1.0 333:17.0 334:1135.0 335:359.0 336:159.0 337:19.0 349:608.0 350:187.0 351:67.0 368:8.0 447:9.0 C00049 5960 asparagine 553698 116 200601 85:5288.0 86:11828.0 87:6065.0 88:3322.0 89:6188.0 90:6301.0 91:35915.0 92:20152.0 93:4155.0 94:459.0 95:1744.0 96:1626.0 97:2277.0 98:16048.0 99:6172.0 100:93082.0 101:14069.0 102:12125.0 103:12794.0 104:2263.0 105:2596.0 106:1444.0 107:6903.0 108:1096.0 109:608.0 110:4267.0 111:1542.0 112:1325.0 113:3689.0 114:18850.0 115:25914.0 116:279259.0 117:37798.0 118:16965.0 119:4604.0 120:873.0 121:508.0 122:226.0 123:283.0 124:466.0 125:8597.0 126:4064.0 127:8150.0 128:13584.0 129:5978.0 130:33750.0 131:50983.0 132:119873.0 133:39871.0 134:23081.0 135:4444.0 136:938.0 137:288.0 138:258.0 139:884.0 140:2263.0 141:98564.0 142:17993.0 143:10376.0 144:10680.0 145:2095.0 146:6101.0 147:164166.0 148:27655.0 149:20926.0 150:2769.0 151:1383.0 152:293.0 153:1626.0 154:3981.0 155:839.0 156:1611.0 157:1496.0 158:3541.0 159:24906.0 160:3823.0 161:2035.0 162:470.0 163:1798.0 164:437.0 165:257.0 166:159.0 167:267.0 168:409.0 169:5786.0 170:2326.0 171:2163.0 172:8664.0 173:2304.0 174:6260.0 175:1777.0 176:2016.0 177:1125.0 178:345.0 179:272.0 180:182.0 181:173.0 182:263.0 183:319.0 184:4396.0 185:924.0 186:1064.0 187:534.0 188:73079.0 189:14803.0 190:12346.0 191:2897.0 192:1034.0 193:427.0 194:162.0 195:157.0 196:105.0 197:455.0 198:582.0 199:3081.0 200:1603.0 201:1424.0 202:23599.0 203:5848.0 204:8864.0 205:1901.0 206:1784.0 207:772.0 208:308.0 209:211.0 210:125.0 211:421.0 212:244.0 213:10479.0 214:3850.0 215:12075.0 216:7763.0 217:4061.0 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330:135.0 331:216.0 332:164.0 333:3802.0 334:1108.0 335:600.0 336:154.0 337:22.0 342:7.0 347:99.0 348:2992.0 349:919.0 350:465.0 351:81.0 352:4.0 354:3.0 358:1.0 368:7.0 370:1.0 376:11.0 377:5.0 378:1.0 384:8.0 386:11.0 391:3.0 393:4.0 394:3.0 396:3.0 398:11.0 401:1.0 403:3.0 404:1.0 405:1.0 406:1.0 407:1.0 410:1.0 411:2.0 415:2.0 416:1.0 418:1.0 419:8.0 420:14.0 424:13.0 427:3.0 430:9.0 432:7.0 435:1.0 438:1.0 442:3.0 447:12.0 449:7.0 451:1.0 452:3.0 457:1.0 459:2.0 462:3.0 466:3.0 472:10.0 478:4.0 480:9.0 486:1.0 487:15.0 488:3.0 492:3.0 493:3.0 496:6.0 497:3.0 500:1.0 C00152 236 arachidonic acid 835751 91 221544 85:103.0 86:58.0 89:43.0 91:3717.0 92:800.0 93:1794.0 94:692.0 95:565.0 96:72.0 97:63.0 99:35.0 101:2.0 103:141.0 104:139.0 105:1354.0 106:995.0 107:533.0 108:496.0 109:183.0 110:23.0 113:1.0 114:14.0 115:171.0 116:201.0 117:1990.0 118:216.0 119:981.0 120:531.0 121:214.0 122:66.0 123:31.0 128:63.0 129:1007.0 130:234.0 131:590.0 132:159.0 133:390.0 134:79.0 135:85.0 136:10.0 138:2.0 141:73.0 142:26.0 143:100.0 144:21.0 145:322.0 146:111.0 147:115.0 148:72.0 149:54.0 150:5.0 151:3.0 153:4.0 155:12.0 157:63.0 158:13.0 159:122.0 160:41.0 161:129.0 162:48.0 167:14.0 169:64.0 170:9.0 171:138.0 172:9.0 173:116.0 174:68.0 175:102.0 183:3.0 185:173.0 186:9.0 187:37.0 188:7.0 192:32.0 197:12.0 198:7.0 200:12.0 201:23.0 207:18.0 213:17.0 215:2.0 216:7.0 223:11.0 238:21.0 241:4.0 268:12.0 364:1.0 378:1.0 408:10.0 412:5.0 429:1.0 470:3.0 n/a 5312542 arachidic acid 855930 117 410997 85:8076.0 86:1336.0 87:2806.0 88:1176.0 89:5648.0 90:1111.0 91:1527.0 93:2516.0 95:11286.0 97:16029.0 98:12627.0 99:6902.0 101:2502.0 103:3568.0 105:5753.0 106:657.0 107:1712.0 108:668.0 109:4549.0 110:895.0 111:6335.0 112:3607.0 113:262.0 114:1039.0 116:13297.0 117:250292.0 118:23302.0 119:11195.0 121:2480.0 123:2019.0 124:404.0 125:1020.0 129:108709.0 130:9152.0 131:33480.0 132:90807.0 133:18361.0 134:4829.0 135:1993.0 136:449.0 137:494.0 139:459.0 141:302.0 143:8775.0 144:1190.0 145:63978.0 146:8131.0 147:2565.0 149:583.0 155:1172.0 156:415.0 157:1347.0 159:4605.0 160:604.0 167:323.0 168:104.0 169:2185.0 171:5020.0 172:883.0 173:1141.0 177:986.0 181:291.0 182:523.0 184:167.0 185:6212.0 186:919.0 187:4863.0 188:1109.0 196:162.0 199:801.0 201:11292.0 202:1976.0 203:444.0 208:945.0 213:1342.0 214:380.0 215:789.0 216:326.0 217:1677.0 218:629.0 223:450.0 224:173.0 227:1456.0 228:199.0 229:1143.0 231:428.0 235:298.0 238:207.0 241:1575.0 242:492.0 243:2858.0 244:376.0 245:137.0 246:411.0 247:114.0 248:266.0 251:331.0 255:682.0 256:974.0 257:2013.0 258:231.0 259:191.0 264:139.0 265:440.0 266:107.0 269:659.0 270:319.0 272:536.0 278:145.0 285:1140.0 286:767.0 287:133.0 294:178.0 297:411.0 299:706.0 301:99.0 305:407.0 311:199.0 312:202.0 313:331.0 318:1621.0 319:153.0 321:185.0 324:211.0 325:1852.0 326:339.0 327:571.0 332:58.0 333:116.0 336:282.0 341:1356.0 345:98.0 353:148.0 355:336.0 356:282.0 360:134.0 361:126.0 364:163.0 368:1312.0 369:22452.0 370:7704.0 371:1789.0 372:380.0 378:95.0 380:123.0 384:2806.0 385:607.0 387:243.0 388:146.0 391:253.0 396:74.0 398:61.0 399:116.0 400:103.0 406:98.0 417:296.0 420:51.0 422:81.0 427:74.0 439:62.0 444:123.0 446:44.0 449:109.0 464:188.0 467:79.0 478:115.0 500:91.0 C06425 10467 arabitol 572600 307 417461 85:4233.0 86:3830.0 87:6887.0 88:4815.0 89:16099.0 90:2622.0 91:1796.0 92:378.0 93:502.0 94:388.0 95:243.0 96:420.0 97:1306.0 98:647.0 99:4322.0 100:2592.0 101:21483.0 102:4836.0 103:293091.0 104:28201.0 105:16438.0 106:1946.0 107:39369.0 108:2335.0 109:234.0 110:15469.0 111:2715.0 112:616.0 113:5140.0 114:896.0 115:6190.0 116:12416.0 117:113909.0 118:11263.0 119:10635.0 120:945.0 121:553.0 122:115.0 123:93.0 125:367.0 126:522.0 127:3834.0 128:666.0 129:143206.0 130:25876.0 131:27627.0 132:5434.0 133:59995.0 134:23064.0 135:7342.0 136:933.0 137:126.0 139:166.0 140:242.0 141:1405.0 142:1862.0 143:10074.0 144:1711.0 145:4535.0 146:826.0 147:318627.0 148:52373.0 149:33117.0 150:4373.0 151:2781.0 152:324.0 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252:30.0 254:7.0 255:48.0 256:100.0 257:114.0 258:121.0 259:252.0 260:255.0 261:127.0 262:124.0 263:134.0 264:269.0 265:570.0 266:153.0 267:148.0 268:134.0 270:46.0 271:212.0 272:108.0 273:162.0 274:23.0 275:86.0 276:61.0 277:13585.0 278:5812.0 279:2959.0 280:1008.0 282:19.0 283:26.0 285:16.0 289:86.0 290:12.0 291:5234.0 292:2023.0 293:1060.0 294:230.0 299:16.0 300:55.0 302:6.0 303:174.0 304:156.0 305:4664.0 306:6418.0 307:57475.0 308:20043.0 309:9391.0 310:2085.0 311:547.0 312:54.0 313:42.0 314:6.0 315:34.0 316:27.0 317:4864.0 318:2244.0 319:27935.0 320:11921.0 321:5821.0 322:1246.0 323:416.0 325:79.0 331:164.0 332:3760.0 333:1566.0 334:798.0 335:192.0 348:25.0 350:41.0 351:81.0 352:50.0 353:11.0 368:7.0 373:15.0 388:13.0 391:4.0 393:26.0 394:13.0 395:1074.0 396:408.0 397:218.0 398:53.0 399:21.0 402:4.0 405:12.0 406:24.0 407:267.0 408:154.0 409:155.0 410:24.0 417:2.0 421:40.0 422:823.0 423:290.0 424:269.0 425:14.0 439:6.0 442:23.0 443:10.0 449:8.0 457:5.0 460:35.0 471:2.0 488:24.0 490:3.0 491:3.0 C01904 94154 arabinose 546892 217 202065 85:160.0 86:252.0 87:292.0 88:166.0 89:2168.0 90:172.0 92:26.0 94:21.0 98:58.0 99:73.0 100:685.0 101:880.0 102:422.0 103:18038.0 104:1788.0 105:1402.0 106:81.0 108:1.0 109:1.0 111:16.0 112:21.0 113:153.0 114:341.0 115:413.0 116:237.0 117:1997.0 118:201.0 119:257.0 126:57.0 127:32.0 128:88.0 129:1766.0 130:344.0 131:864.0 132:155.0 133:2237.0 134:282.0 135:165.0 137:1.0 140:28.0 142:93.0 143:446.0 144:31.0 145:172.0 146:11.0 147:6112.0 148:866.0 149:590.0 150:37.0 151:14.0 153:1.0 154:1.0 157:11.0 158:100.0 159:15.0 160:1353.0 161:218.0 162:38.0 163:204.0 164:19.0 165:3.0 168:103.0 169:28.0 172:50.0 173:65.0 174:153.0 175:110.0 176:3.0 177:26.0 184:1.0 185:4.0 186:10.0 189:1526.0 190:205.0 191:445.0 192:29.0 193:3.0 198:62.0 200:19.0 201:19.0 202:2.0 203:23.0 204:572.0 205:546.0 206:88.0 207:64.0 208:6.0 215:11.0 216:93.0 217:5632.0 218:1265.0 219:472.0 220:39.0 221:110.0 222:5.0 228:24.0 229:6.0 230:2.0 231:74.0 232:46.0 233:200.0 234:86.0 235:2.0 236:4.0 240:7.0 242:23.0 243:5.0 244:24.0 246:12.0 248:9.0 250:1.0 256:47.0 257:29.0 258:3.0 259:2.0 261:2.0 262:65.0 264:8.0 272:7.0 273:1.0 274:13.0 276:1.0 277:259.0 278:73.0 279:34.0 285:3.0 287:1.0 288:3.0 291:33.0 292:4.0 294:1.0 295:1.0 296:3.0 297:6.0 302:1.0 303:2.0 304:1.0 307:1557.0 308:350.0 309:146.0 310:13.0 320:1.0 322:4.0 330:19.0 331:14.0 332:1.0 333:1.0 362:3.0 379:1.0 383:1.0 404:4.0 408:1.0 413:2.0 421:4.0 435:1.0 437:4.0 438:2.0 452:2.0 463:2.0 C00259 229 aminomalonic acid 455266 218 240264 86:10873.0 87:1358.0 88:545.0 91:23.0 97:4.0 98:955.0 99:243.0 100:5490.0 101:1270.0 102:689.0 103:1074.0 104:3.0 105:2.0 107:266.0 110:2586.0 111:253.0 114:390.0 115:245.0 116:833.0 117:2473.0 118:364.0 119:19.0 123:127.0 127:1.0 129:573.0 130:2372.0 131:3778.0 132:933.0 133:5230.0 134:635.0 135:17.0 136:543.0 137:149.0 138:98.0 140:22.0 141:32.0 142:30.0 143:37.0 144:1088.0 145:355.0 146:466.0 147:25868.0 148:3733.0 149:1566.0 151:24.0 153:87.0 154:106.0 155:546.0 156:308.0 158:707.0 159:54.0 160:771.0 165:10.0 167:22.0 168:1.0 172:348.0 173:114.0 174:7092.0 175:1250.0 176:330.0 181:239.0 184:1527.0 188:566.0 190:420.0 195:26.0 197:1.0 199:10.0 202:112.0 203:76.0 204:100.0 206:5.0 211:2.0 212:245.0 213:2.0 214:19.0 216:202.0 218:11064.0 219:2508.0 220:1006.0 223:13.0 225:64.0 226:112.0 227:67.0 228:3234.0 229:383.0 230:1008.0 231:84.0 232:1.0 240:3.0 244:4.0 245:60.0 246:3.0 248:1427.0 249:457.0 250:108.0 254:7.0 256:7.0 267:1.0 274:1.0 276:147.0 278:12.0 287:2.0 288:6.0 290:16.0 292:2249.0 293:698.0 294:329.0 297:6.0 299:1.0 301:29.0 304:125.0 305:77.0 307:79.0 308:23.0 309:50.0 310:29.0 319:68.0 320:3274.0 321:1148.0 322:535.0 323:68.0 331:17.0 332:3.0 348:3.0 359:11.0 361:1.0 373:22.0 381:3.0 480:9.0 493:7.0 C00872 100714 alpha ketoglutaric acid 507734 198 200425 85:391.0 86:157.0 87:197.0 88:83.0 89:3128.0 90:249.0 91:359.0 92:18.0 93:33.0 94:2.0 95:43.0 96:9.0 97:842.0 98:144.0 99:219.0 100:122.0 101:471.0 102:91.0 103:908.0 104:48.0 105:69.0 108:3.0 109:9.0 110:31.0 111:395.0 112:805.0 113:115.0 114:22.0 115:301.0 116:23.0 119:30.0 124:1.0 125:68.0 126:385.0 127:113.0 128:97.0 129:209.0 130:28.0 131:109.0 132:19.0 133:322.0 134:31.0 135:11.0 137:1.0 138:3.0 139:5.0 140:25.0 141:4.0 142:14.0 143:34.0 144:17.0 145:33.0 147:2642.0 148:379.0 149:207.0 150:28.0 151:3.0 153:9.0 154:225.0 155:35.0 156:1276.0 157:181.0 158:93.0 159:31.0 160:16.0 161:6.0 162:1.0 163:13.0 166:1.0 167:3.0 168:2.0 170:417.0 171:103.0 172:138.0 173:89.0 174:22.0 179:2.0 181:2.0 182:39.0 183:22.0 184:22.0 185:6.0 186:435.0 187:50.0 188:16.0 190:9.0 191:3.0 193:18.0 197:1.0 198:1306.0 199:209.0 200:96.0 201:95.0 202:284.0 203:25.0 204:4.0 206:3.0 207:39.0 213:1.0 214:3.0 215:3.0 217:25.0 221:68.0 223:37.0 224:2.0 227:1.0 229:268.0 230:50.0 231:4.0 232:1.0 237:7.0 239:1.0 240:4.0 242:2.0 243:949.0 244:326.0 245:76.0 246:19.0 248:1.0 249:1.0 253:3.0 255:4.0 261:1.0 265:1.0 267:34.0 268:1.0 271:1.0 272:9.0 273:22.0 274:3.0 275:1.0 277:7.0 281:59.0 282:31.0 286:4.0 288:311.0 289:86.0 290:20.0 291:3.0 292:2.0 298:1.0 301:1.0 304:243.0 305:46.0 306:8.0 311:1.0 312:2.0 313:2.0 315:4.0 319:3.0 322:5.0 324:2.0 325:2.0 327:33.0 328:6.0 332:1.0 341:9.0 342:3.0 345:2.0 346:1.0 349:1.0 351:3.0 352:1.0 353:3.0 354:5.0 355:117.0 356:37.0 357:5.0 358:5.0 359:3.0 366:1.0 367:3.0 371:1.0 374:1.0 375:1.0 381:3.0 385:6.0 390:2.0 392:1.0 397:2.0 401:14.0 404:1.0 405:2.0 407:1.0 410:1.0 418:2.0 422:5.0 423:5.0 424:1.0 431:3.0 434:4.0 435:1.0 444:4.0 447:2.0 450:1.0 456:4.0 461:2.0 466:1.0 467:1.0 469:2.0 470:1.0 474:4.0 475:1.0 479:5.0 482:4.0 484:1.0 487:2.0 489:1.0 495:3.0 C00026 51 allantoic acid 646921 428 284552 86:325.0 88:53.0 89:814.0 90:69.0 92:4.0 93:990.0 94:15.0 95:7.0 96:12.0 97:76.0 98:559.0 99:2503.0 100:35253.0 103:435.0 104:159.0 105:1199.0 106:113.0 107:5627.0 108:3.0 110:1467.0 112:73.0 113:522.0 114:1135.0 115:369.0 116:1628.0 120:35.0 121:78.0 122:5.0 123:3.0 125:22.0 126:53.0 130:4126.0 131:814.0 132:1691.0 134:1476.0 137:7.0 138:134.0 139:529.0 140:299.0 141:2824.0 142:2040.0 144:73.0 146:3076.0 149:791.0 150:72.0 151:45.0 152:23.0 155:868.0 156:2552.0 157:2942.0 158:1810.0 159:149.0 160:3631.0 161:607.0 162:196.0 163:145.0 164:45.0 165:25.0 166:9.0 167:97.0 170:549.0 171:8195.0 172:7130.0 173:3048.0 174:2620.0 177:32.0 178:26.0 179:17.0 180:20.0 181:13.0 182:227.0 183:55.0 184:1999.0 186:741.0 187:1068.0 188:72648.0 189:8492.0 190:4685.0 196:206.0 197:178.0 198:1209.0 199:1179.0 200:263.0 202:814.0 207:7.0 208:14.0 209:18.0 210:65.0 211:13.0 212:638.0 213:1025.0 214:310.0 215:614.0 216:316.0 221:52.0 222:16.0 223:82.0 224:5.0 225:3.0 227:61.0 229:309.0 234:53.0 235:24.0 236:3.0 237:7.0 238:4.0 240:159.0 241:198.0 242:935.0 243:1770.0 244:393.0 245:1640.0 246:648.0 247:243.0 249:8.0 250:3.0 251:1.0 252:1.0 253:5.0 254:12.0 255:140.0 256:208.0 257:291.0 258:4.0 260:81.0 261:45.0 262:143.0 263:151.0 264:157.0 266:5.0 267:2.0 268:19.0 270:344.0 272:502.0 273:345.0 274:222.0 275:33.0 276:27.0 277:87.0 281:23.0 284:66.0 285:245.0 286:335.0 287:194.0 288:112.0 289:389.0 292:62.0 298:45.0 299:159.0 300:136.0 301:254.0 302:25.0 303:343.0 304:522.0 307:33.0 308:15.0 309:110.0 310:78.0 311:143.0 312:161.0 313:332.0 314:872.0 315:999.0 316:448.0 318:64.0 319:1392.0 320:334.0 321:207.0 325:16.0 326:56.0 328:193.0 329:865.0 330:1105.0 333:78.0 339:18.0 340:65.0 341:123.0 342:13.0 343:65.0 344:65.0 349:275.0 350:137.0 351:77.0 352:8.0 353:118.0 354:95.0 355:100.0 356:1470.0 357:2568.0 358:886.0 359:355.0 360:132.0 361:66.0 362:8.0 364:42.0 365:4.0 366:7.0 367:3.0 371:38.0 372:38.0 375:16.0 377:22.0 378:16.0 382:22.0 384:31.0 385:78.0 386:51.0 387:250.0 388:374.0 389:55.0 390:96.0 391:41.0 395:19.0 398:32.0 399:7.0 400:106.0 401:72.0 402:815.0 403:3552.0 404:1476.0 405:799.0 406:187.0 407:7.0 409:10.0 410:9.0 412:4.0 413:122.0 414:58.0 415:201.0 419:5.0 421:5.0 426:16.0 427:779.0 428:11164.0 429:5960.0 430:3358.0 431:562.0 432:122.0 443:16.0 444:39.0 445:66.0 451:316.0 452:97.0 453:64.0 454:52.0 455:45.0 457:21.0 459:15.0 463:5.0 465:9.0 468:13.0 470:33.0 472:20.0 473:26.0 474:14.0 475:3.0 476:9.0 477:2.0 479:7.0 480:12.0 481:8.0 484:32.0 485:16.0 486:24.0 487:25.0 489:84.0 490:27.0 492:25.0 493:30.0 494:29.0 495:8.0 496:31.0 C00499 203 alanine 236539 116 213144 86:386.0 88:13.0 89:45.0 90:32.0 95:15.0 99:6.0 100:445.0 101:56.0 102:231.0 103:119.0 106:12.0 107:9.0 108:70.0 110:129.0 114:1.0 116:7840.0 117:911.0 118:162.0 126:78.0 128:258.0 130:365.0 131:55.0 146:337.0 147:3533.0 148:255.0 149:173.0 151:8.0 162:22.0 184:129.0 190:155.0 217:2.0 218:42.0 439:1.0 450:3.0 C00041 5950 adipic acid 475399 111 218815 85:15.0 86:93.0 94:8.0 95:78.0 96:4.0 99:123.0 102:79.0 107:140.0 109:4.0 111:2899.0 112:116.0 113:68.0 114:100.0 116:84.0 117:256.0 120:3.0 121:6.0 123:9.0 124:32.0 125:23.0 126:70.0 129:429.0 130:50.0 131:111.0 132:49.0 135:6.0 136:2.0 139:26.0 140:7.0 141:1155.0 142:126.0 143:86.0 144:25.0 145:58.0 147:257.0 148:18.0 149:40.0 151:32.0 155:1.0 156:14.0 157:226.0 159:205.0 164:4.0 165:3.0 170:51.0 171:78.0 172:499.0 173:83.0 174:33.0 180:11.0 181:8.0 184:58.0 185:304.0 186:88.0 189:2.0 191:13.0 192:3.0 193:3.0 196:2.0 201:1.0 208:1.0 215:42.0 217:102.0 218:4.0 221:31.0 222:3.0 228:1.0 233:1.0 236:2.0 238:2.0 241:3.0 248:1.0 249:2.0 253:1.0 254:1.0 255:1.0 258:80.0 259:36.0 265:1.0 271:3.0 272:10.0 273:1.0 274:11.0 275:141.0 276:48.0 282:2.0 283:1.0 284:1.0 285:6.0 286:1.0 287:1.0 295:8.0 296:7.0 304:2.0 306:8.0 307:8.0 313:8.0 314:2.0 328:1.0 330:3.0 331:1.0 340:12.0 341:2.0 352:1.0 356:1.0 390:6.0 392:8.0 421:1.0 433:1.0 472:4.0 485:10.0 491:2.0 C06104 196 adenosine-5-phosphate 1039143 169 362152 101:99.0 104:1.0 113:25.0 115:11.0 118:41.0 129:165.0 132:25.0 133:103.0 138:35.0 140:96.0 142:123.0 147:265.0 148:8.0 151:25.0 153:3.0 159:1.0 164:51.0 165:219.0 169:2453.0 170:192.0 171:141.0 172:17.0 173:33.0 176:68.0 177:16.0 179:239.0 180:41.0 181:93.0 183:47.0 189:4.0 192:723.0 193:294.0 194:78.0 195:30.0 197:23.0 204:82.0 206:121.0 207:186.0 208:342.0 209:65.0 210:43.0 211:491.0 212:154.0 215:34.0 216:7.0 217:14.0 221:111.0 225:161.0 226:151.0 229:48.0 230:1007.0 231:149.0 232:43.0 234:11.0 236:321.0 237:47.0 238:12.0 239:61.0 243:309.0 244:50.0 245:4.0 251:37.0 254:17.0 258:441.0 259:95.0 264:19.0 265:62.0 266:36.0 271:3.0 273:12.0 277:25.0 278:45.0 280:54.0 281:27.0 282:153.0 283:20.0 285:2.0 291:29.0 293:3.0 299:403.0 300:54.0 306:80.0 308:54.0 311:1.0 315:1220.0 316:326.0 317:132.0 318:43.0 320:32.0 322:35.0 323:44.0 324:11.0 325:80.0 337:94.0 338:12.0 341:58.0 342:50.0 343:38.0 355:8.0 357:90.0 367:7.0 371:12.0 376:3.0 382:120.0 383:8.0 384:22.0 387:7.0 401:78.0 403:2.0 466:5.0 C00020 6083 aconitic acid 589666 229 616467 85:309.0 86:123.0 87:315.0 88:41.0 89:256.0 93:219.0 94:29.0 95:687.0 96:637.0 97:1607.0 98:275.0 99:271.0 100:135.0 102:6.0 103:200.0 105:14.0 106:44.0 107:341.0 109:23.0 111:247.0 112:143.0 113:368.0 115:140.0 116:470.0 117:699.0 118:7.0 119:344.0 121:108.0 123:67.0 124:5.0 125:116.0 128:148.0 129:35.0 131:814.0 132:53.0 133:3693.0 134:1344.0 135:454.0 136:88.0 139:550.0 140:62.0 141:801.0 142:219.0 143:128.0 144:8.0 146:3.0 147:27880.0 148:4302.0 149:4610.0 150:561.0 151:250.0 152:66.0 153:70.0 154:141.0 155:368.0 156:162.0 157:607.0 158:62.0 159:182.0 161:60.0 163:3.0 165:13.0 169:478.0 170:56.0 171:155.0 172:8.0 173:37.0 177:92.0 178:21.0 181:3.0 182:153.0 183:187.0 184:416.0 185:175.0 190:6.0 193:41.0 196:31.0 197:42.0 198:68.0 201:43.0 202:52.0 203:6.0 207:109.0 209:1.0 211:1435.0 212:254.0 213:885.0 214:172.0 215:2055.0 216:348.0 217:65.0 219:4.0 221:535.0 222:90.0 223:12.0 227:38.0 228:228.0 229:5671.0 230:1049.0 231:612.0 232:112.0 241:72.0 243:59.0 245:129.0 246:42.0 249:11.0 253:2.0 256:83.0 257:187.0 258:89.0 259:183.0 264:6.0 266:25.0 271:18.0 272:206.0 273:222.0 274:119.0 275:17.0 283:1.0 285:753.0 286:232.0 287:310.0 288:44.0 297:5.0 300:325.0 301:28.0 302:64.0 303:458.0 304:89.0 305:35.0 306:29.0 311:2.0 313:14.0 314:8.0 315:32.0 317:1.0 318:2.0 333:9.0 336:1.0 341:2.0 344:1.0 346:164.0 350:4.0 354:25.0 355:1.0 357:1.0 358:7.0 359:9.0 370:16.0 372:28.0 373:19.0 374:8.0 375:1350.0 376:603.0 377:203.0 378:50.0 387:1.0 389:6.0 392:28.0 400:13.0 407:4.0 411:28.0 418:2.0 427:13.0 429:27.0 438:33.0 442:9.0 443:33.0 445:2.0 446:3.0 456:3.0 464:24.0 469:4.0 476:17.0 481:6.0 491:30.0 496:13.0 498:4.0 499:2.0 acetophenone NIST 238719 105 211899 89:112.0 91:60.0 102:191.0 105:6347.0 106:446.0 112:1.0 113:11.0 114:6.0 117:4.0 120:1676.0 121:117.0 124:6.0 126:3.0 139:41.0 148:16.0 154:13.0 155:4.0 158:3.0 170:69.0 173:2.0 177:2.0 179:3.0 188:5.0 191:6.0 192:4.0 193:5.0 194:2.0 198:27.0 201:3.0 204:1.0 206:1.0 224:4.0 228:13.0 241:1.0 244:16.0 251:1.0 253:6.0 256:12.0 258:1.0 261:3.0 264:1.0 265:7.0 266:3.0 270:1.0 273:2.0 275:1.0 289:6.0 290:3.0 292:2.0 293:1.0 295:2.0 296:1.0 298:5.0 302:2.0 309:7.0 312:4.0 313:2.0 314:3.0 316:1.0 319:1.0 321:1.0 322:3.0 332:2.0 334:3.0 337:1.0 338:2.0 339:1.0 343:4.0 346:4.0 351:4.0 353:10.0 355:5.0 358:7.0 359:4.0 365:1.0 369:1.0 370:1.0 371:5.0 374:1.0 380:3.0 383:6.0 384:5.0 385:5.0 389:1.0 396:2.0 398:11.0 404:1.0 406:1.0 410:3.0 412:8.0 413:4.0 415:3.0 416:1.0 417:5.0 422:1.0 425:9.0 435:3.0 436:5.0 441:2.0 442:7.0 443:1.0 447:2.0 450:1.0 454:2.0 456:1.0 458:1.0 462:2.0 465:10.0 469:2.0 470:3.0 475:5.0 477:6.0 478:5.0 479:1.0 480:1.0 489:1.0 491:10.0 494:5.0 495:2.0 499:3.0 C07113 7410 6-deoxyglucitol NIST 595333 117 200501 85:426.0 86:112.0 87:609.0 88:301.0 89:1337.0 90:134.0 91:442.0 92:147.0 93:53.0 94:30.0 95:464.0 96:47.0 97:61.0 98:42.0 99:384.0 100:72.0 101:1856.0 102:396.0 103:7717.0 104:716.0 105:466.0 106:54.0 107:60.0 108:23.0 109:35.0 110:43.0 111:117.0 112:33.0 113:296.0 114:74.0 115:915.0 116:785.0 117:32379.0 118:3426.0 119:1559.0 120:148.0 121:52.0 122:29.0 123:24.0 124:9.0 125:46.0 126:9.0 127:233.0 128:38.0 129:7419.0 130:1168.0 131:3826.0 132:475.0 133:3631.0 134:477.0 135:303.0 136:43.0 137:18.0 138:31.0 139:40.0 140:16.0 141:195.0 142:96.0 143:2366.0 144:315.0 145:265.0 146:58.0 147:16496.0 148:2597.0 149:1767.0 150:236.0 151:223.0 152:54.0 153:14.0 154:22.0 155:89.0 156:30.0 157:2562.0 158:383.0 159:248.0 160:63.0 161:176.0 162:51.0 163:375.0 164:81.0 165:55.0 166:44.0 167:358.0 168:69.0 169:126.0 170:24.0 171:287.0 172:70.0 173:84.0 174:43.0 175:262.0 176:67.0 177:194.0 178:32.0 179:40.0 180:25.0 181:14.0 182:13.0 183:37.0 184:41.0 185:71.0 186:34.0 187:40.0 188:23.0 189:1095.0 190:315.0 191:492.0 192:119.0 193:84.0 194:37.0 195:20.0 196:16.0 197:17.0 198:9.0 199:11.0 200:1.0 201:113.0 202:52.0 203:403.0 204:690.0 205:6039.0 206:1148.0 207:668.0 208:137.0 209:56.0 210:11.0 211:12.0 212:9.0 213:4.0 214:1.0 215:56.0 216:29.0 217:4316.0 218:1129.0 219:2850.0 220:597.0 221:548.0 222:128.0 223:82.0 224:33.0 225:10.0 226:9.0 227:6.0 228:5.0 229:721.0 230:260.0 231:1309.0 232:395.0 233:165.0 234:50.0 235:17.0 236:12.0 237:22.0 238:7.0 239:21.0 240:13.0 241:34.0 242:21.0 243:70.0 244:30.0 245:52.0 246:25.0 247:44.0 248:34.0 249:31.0 250:34.0 251:18.0 252:9.0 253:10.0 254:18.0 255:17.0 256:29.0 257:428.0 258:122.0 259:76.0 260:17.0 261:21.0 262:23.0 263:19.0 264:12.0 265:35.0 266:15.0 267:1.0 268:9.0 271:2.0 272:12.0 273:18.0 274:20.0 275:13.0 276:19.0 277:754.0 278:292.0 279:141.0 280:37.0 281:8.0 282:7.0 283:4.0 284:10.0 285:14.0 286:11.0 287:5.0 288:15.0 289:9.0 290:5.0 291:383.0 292:130.0 293:94.0 294:28.0 295:8.0 296:2.0 297:15.0 298:5.0 299:18.0 301:7.0 303:11.0 304:22.0 305:236.0 306:124.0 307:482.0 308:155.0 309:87.0 310:15.0 311:12.0 312:17.0 313:9.0 314:11.0 315:12.0 316:6.0 317:10.0 318:133.0 319:4411.0 320:1426.0 321:885.0 322:248.0 323:93.0 324:30.0 325:18.0 326:13.0 327:20.0 328:13.0 330:16.0 331:207.0 332:69.0 333:122.0 334:52.0 335:26.0 336:9.0 337:12.0 338:8.0 339:1.0 340:17.0 341:11.0 342:17.0 343:2.0 344:7.0 345:13.0 346:44.0 347:20.0 348:8.0 349:23.0 350:8.0 351:5.0 352:9.0 353:17.0 354:4.0 355:5.0 356:15.0 357:5.0 358:5.0 359:4.0 360:9.0 361:18.0 362:5.0 363:14.0 365:5.0 367:6.0 368:11.0 369:13.0 370:16.0 371:9.0 372:6.0 373:11.0 374:9.0 375:6.0 376:8.0 377:5.0 378:9.0 379:18.0 380:5.0 381:2.0 382:18.0 384:18.0 385:22.0 386:8.0 387:14.0 388:8.0 390:3.0 391:6.0 392:15.0 395:14.0 396:21.0 397:15.0 398:6.0 400:17.0 401:1.0 402:13.0 403:4.0 404:13.0 405:3.0 406:7.0 407:2.0 408:21.0 409:23.0 410:9.0 411:3.0 412:7.0 413:16.0 414:1.0 415:14.0 416:3.0 417:10.0 418:22.0 419:4.0 420:15.0 421:14.0 422:2.0 423:18.0 424:11.0 425:11.0 426:7.0 427:2.0 428:9.0 429:7.0 430:7.0 431:4.0 432:2.0 433:21.0 434:17.0 435:4.0 436:22.0 437:12.0 438:28.0 439:9.0 440:7.0 441:10.0 442:13.0 443:9.0 444:6.0 445:15.0 446:13.0 447:10.0 448:8.0 451:7.0 452:10.0 453:2.0 454:7.0 455:12.0 456:13.0 457:4.0 458:17.0 459:7.0 460:9.0 461:9.0 462:17.0 463:5.0 464:5.0 466:11.0 467:13.0 468:12.0 469:12.0 470:12.0 471:25.0 472:9.0 473:13.0 474:6.0 475:16.0 476:6.0 477:6.0 478:9.0 479:2.0 480:3.0 481:3.0 482:8.0 483:21.0 484:11.0 486:26.0 488:5.0 489:12.0 490:8.0 491:17.0 492:14.0 493:15.0 494:4.0 495:7.0 496:10.0 497:5.0 498:3.0 499:5.0 500:4.0 n/a 151266 5-methoxytryptamine 863982 174 200896 85:60.0 86:6421.0 87:564.0 88:251.0 89:60.0 92:64.0 95:4.0 96:2.0 97:2.0 99:16.0 100:2946.0 101:522.0 102:429.0 103:211.0 104:23.0 105:8.0 106:3.0 107:5.0 113:36.0 114:51.0 115:178.0 116:177.0 117:520.0 118:78.0 119:25.0 121:2.0 126:2.0 127:24.0 128:71.0 129:122.0 130:1040.0 131:531.0 132:165.0 133:139.0 134:36.0 141:4.0 142:44.0 143:61.0 144:121.0 145:61.0 146:609.0 147:978.0 148:105.0 149:51.0 152:1.0 156:25.0 158:122.0 159:45.0 160:38.0 161:15.0 169:30.0 170:19.0 172:205.0 173:48.0 174:22454.0 175:4171.0 176:1777.0 177:143.0 178:26.0 179:11.0 184:48.0 185:5.0 186:155.0 187:24.0 188:23.0 189:11.0 190:9.0 191:3.0 198:15.0 199:9.0 200:72.0 201:29.0 202:368.0 203:59.0 207:133.0 214:15.0 216:49.0 217:136.0 218:62.0 219:3.0 221:126.0 222:3.0 223:2.0 228:4.0 230:33.0 231:7.0 232:39.0 233:35.0 234:15.0 235:6.0 244:8.0 246:14.0 249:2.0 258:6.0 260:156.0 261:29.0 262:17.0 263:2.0 267:4.0 270:1.0 272:4.0 273:4.0 274:24.0 275:15.0 276:6.0 278:2.0 281:68.0 287:7.0 288:45.0 289:21.0 290:494.0 291:158.0 292:47.0 293:1.0 302:27.0 303:23.0 304:14.0 308:1.0 310:1.0 315:1.0 320:3.0 334:1.0 335:3.0 339:1.0 341:6.0 346:1.0 355:48.0 356:2.0 361:145.0 362:44.0 363:12.0 370:1.0 375:2.0 383:1.0 386:2.0 409:2.0 416:2.0 419:1.0 425:1.0 429:2.0 448:12.0 449:75.0 450:30.0 451:13.0 452:3.0 464:25.0 465:4.0 467:2.0 470:3.0 C05659 1833 5-hydroxynorvaline NIST 494838 142 200384 85:486.0 86:383.0 87:466.0 88:225.0 89:221.0 90:105.0 91:83.0 92:9.0 93:68.0 94:22.0 95:67.0 96:168.0 97:144.0 98:507.0 99:485.0 100:3529.0 101:1027.0 102:417.0 103:1130.0 104:117.0 105:237.0 106:53.0 107:41.0 108:21.0 109:68.0 110:155.0 111:69.0 112:192.0 113:142.0 114:428.0 115:1305.0 116:431.0 117:441.0 118:132.0 119:271.0 120:42.0 121:33.0 122:14.0 123:47.0 124:114.0 125:31.0 126:260.0 127:101.0 128:2286.0 129:467.0 130:411.0 131:741.0 132:533.0 133:1911.0 134:322.0 135:185.0 136:40.0 137:44.0 138:27.0 139:32.0 140:90.0 141:66.0 142:15588.0 143:2479.0 144:1020.0 145:392.0 146:123.0 147:4247.0 148:768.0 149:813.0 150:139.0 151:46.0 152:39.0 153:28.0 154:274.0 155:105.0 156:88.0 157:41.0 158:123.0 159:94.0 160:224.0 161:73.0 162:35.0 163:13.0 164:30.0 165:23.0 166:15.0 167:13.0 168:30.0 169:32.0 170:192.0 171:61.0 172:165.0 173:53.0 174:225.0 175:56.0 176:69.0 177:76.0 178:28.0 179:10.0 180:16.0 181:7.0 182:12.0 183:3.0 184:27.0 185:22.0 186:59.0 187:22.0 188:147.0 189:45.0 190:53.0 191:68.0 192:24.0 193:15.0 194:4.0 195:8.0 196:5.0 197:9.0 198:30.0 200:26.0 201:27.0 202:116.0 203:81.0 204:43.0 205:33.0 206:37.0 208:4.0 209:5.0 210:3.0 211:8.0 212:12.0 213:25.0 214:19.0 215:24.0 216:881.0 217:329.0 218:597.0 219:11.0 220:34.0 221:10.0 222:1.0 225:6.0 226:11.0 227:15.0 228:39.0 229:19.0 230:47.0 231:58.0 232:6901.0 233:1515.0 234:624.0 235:96.0 236:30.0 237:17.0 238:12.0 239:54.0 240:22.0 241:11.0 242:27.0 243:24.0 244:661.0 245:182.0 246:151.0 247:56.0 248:25.0 249:17.0 250:13.0 251:11.0 252:7.0 254:66.0 255:27.0 256:9.0 257:29.0 258:28.0 259:49.0 260:29.0 261:38.0 262:16.0 263:1.0 264:34.0 265:19.0 266:8.0 268:6.0 269:14.0 270:21.0 272:4.0 273:7.0 274:1.0 275:14.0 276:5.0 278:4.0 279:30.0 280:14.0 281:3.0 283:3.0 284:44.0 285:12.0 286:9.0 287:15.0 288:20.0 289:14.0 290:8.0 291:10.0 292:91.0 293:31.0 294:11.0 295:16.0 296:5.0 297:4.0 298:18.0 299:8.0 300:14.0 301:5.0 302:11.0 303:1.0 304:18.0 305:6.0 306:192.0 307:64.0 308:31.0 309:23.0 310:37.0 311:10.0 312:6.0 313:18.0 314:4.0 315:23.0 316:36.0 317:18.0 318:3.0 319:12.0 320:14.0 321:11.0 322:6.0 323:10.0 324:13.0 325:3.0 326:3.0 327:4.0 328:6.0 330:20.0 331:17.0 332:6.0 333:17.0 334:128.0 335:63.0 336:28.0 337:8.0 338:7.0 339:7.0 341:2.0 342:3.0 343:5.0 344:16.0 345:6.0 346:23.0 347:11.0 348:20.0 349:207.0 350:69.0 351:52.0 352:22.0 353:9.0 354:2.0 355:12.0 357:1.0 359:12.0 360:10.0 361:5.0 362:6.0 363:6.0 364:8.0 365:12.0 366:13.0 367:14.0 368:2.0 369:18.0 370:7.0 371:6.0 372:13.0 373:13.0 374:12.0 375:21.0 376:8.0 377:13.0 378:15.0 379:19.0 380:6.0 382:5.0 383:15.0 384:12.0 385:11.0 386:12.0 387:13.0 388:8.0 389:8.0 390:9.0 391:7.0 392:15.0 393:7.0 394:12.0 395:20.0 396:14.0 397:2.0 398:9.0 399:15.0 400:19.0 401:10.0 403:1.0 404:5.0 406:12.0 407:3.0 408:5.0 409:14.0 410:14.0 411:19.0 412:8.0 413:13.0 414:8.0 415:6.0 416:3.0 417:13.0 418:25.0 419:7.0 420:6.0 421:10.0 422:13.0 423:6.0 424:16.0 425:4.0 426:10.0 427:6.0 428:6.0 429:8.0 431:17.0 432:3.0 433:4.0 434:4.0 435:7.0 436:26.0 437:5.0 438:15.0 439:5.0 440:19.0 441:1.0 442:8.0 443:15.0 444:12.0 445:12.0 446:17.0 447:13.0 448:8.0 449:6.0 450:10.0 451:6.0 452:2.0 453:17.0 454:1.0 455:10.0 456:21.0 457:29.0 459:3.0 460:10.0 461:22.0 462:8.0 463:1.0 464:3.0 465:5.0 466:8.0 467:5.0 468:1.0 469:10.0 470:10.0 471:3.0 472:22.0 473:13.0 474:4.0 475:9.0 476:11.0 477:4.0 478:18.0 479:16.0 481:1.0 482:9.0 483:21.0 484:16.0 485:19.0 486:15.0 487:26.0 488:14.0 489:1.0 490:8.0 491:10.0 492:7.0 493:8.0 494:26.0 495:8.0 496:15.0 497:23.0 498:8.0 499:14.0 500:11.0 n/a 95562 5-aminovaleric acid lactame 275813 170 240643 94:208.0 95:773.0 104:220.0 106:399.0 107:697.0 127:97.0 134:9948.0 135:315.0 136:426.0 137:2035.0 139:737.0 154:3611.0 156:24668.0 157:2929.0 170:8853.0 171:6188.0 184:806.0 185:208.0 186:939.0 187:113.0 197:25.0 199:1265.0 227:1.0 241:19.0 291:5.0 294:3.0 296:38.0 297:4.0 298:2.0 300:74.0 305:4.0 310:8.0 324:6.0 361:13.0 362:3.0 363:8.0 364:22.0 365:2.0 395:14.0 408:2.0 409:4.0 410:21.0 412:2.0 419:16.0 425:15.0 435:23.0 441:12.0 444:6.0 463:10.0 467:1.0 471:7.0 472:12.0 480:11.0 488:12.0 497:4.0 n/a 12665 4-hydroxyproline 487405 230 693195 85:984.0 86:1693.0 88:4344.0 92:207.0 93:546.0 94:361.0 98:1204.0 99:646.0 100:3340.0 101:1857.0 102:777.0 103:1401.0 105:386.0 106:632.0 111:1270.0 113:1529.0 114:526.0 116:608.0 117:1454.0 119:676.0 120:358.0 121:311.0 124:1347.0 125:311.0 126:932.0 128:499.0 130:229.0 131:1039.0 132:979.0 133:5999.0 134:2025.0 135:661.0 138:67.0 139:104.0 140:62589.0 141:8943.0 142:5010.0 144:488.0 145:281.0 146:63.0 147:12145.0 148:1559.0 149:3604.0 150:393.0 151:221.0 152:86.0 153:370.0 155:33.0 157:841.0 159:270.0 160:166.0 161:20.0 162:28.0 164:172.0 165:32.0 166:112.0 169:96.0 170:108.0 172:1166.0 173:170.0 175:271.0 176:277.0 177:44.0 178:161.0 179:135.0 181:21.0 182:175.0 185:584.0 186:189.0 187:194.0 188:508.0 192:93.0 196:48.0 198:83.0 200:75.0 203:114.0 205:2.0 212:69.0 214:478.0 215:270.0 216:625.0 217:60.0 219:42.0 225:1.0 228:756.0 229:293.0 230:53931.0 231:12024.0 232:4763.0 233:917.0 239:1.0 240:554.0 242:19.0 243:21.0 256:38.0 259:101.0 304:2304.0 305:753.0 306:287.0 328:20.0 332:348.0 333:39.0 391:8.0 451:1.0 494:26.0 4-hydroxyphenylacetic acid 541685 296 308448 85:1982.0 87:1171.0 88:824.0 89:16207.0 90:6843.0 91:5836.0 92:714.0 93:1458.0 94:15.0 95:530.0 96:870.0 97:1727.0 101:376.0 103:3051.0 104:3307.0 105:6659.0 106:770.0 107:2665.0 109:891.0 110:3570.0 111:967.0 112:203.0 113:1733.0 115:560.0 117:7113.0 118:1656.0 119:1157.0 121:1880.0 122:446.0 123:759.0 124:137.0 125:231.0 126:407.0 127:238.0 128:111.0 131:2788.0 133:12974.0 134:2841.0 135:8060.0 136:1167.0 137:1661.0 139:317.0 140:3.0 142:201.0 145:620.0 146:135.0 147:6947.0 148:606.0 149:17128.0 150:2917.0 151:1002.0 153:263.0 156:524.0 159:20.0 161:4564.0 162:1125.0 163:14429.0 164:48365.0 165:9455.0 166:2377.0 167:238.0 170:98.0 176:385.0 177:6081.0 178:2048.0 179:56507.0 180:9166.0 181:2784.0 182:400.0 183:307.0 184:598.0 185:181.0 186:14.0 191:5577.0 192:1154.0 193:1486.0 194:274.0 195:430.0 196:88.0 197:53.0 198:557.0 199:75.0 200:4.0 201:14.0 205:987.0 206:2150.0 207:143.0 208:674.0 209:1921.0 210:651.0 211:227.0 214:128.0 215:19.0 219:368.0 220:432.0 221:989.0 223:452.0 224:2.0 225:2408.0 226:402.0 227:210.0 232:348.0 234:105.0 235:358.0 236:372.0 237:2083.0 238:400.0 239:195.0 242:14.0 245:219.0 247:142.0 249:214.0 251:96.0 252:26048.0 253:9118.0 254:2881.0 255:540.0 257:284.0 263:132.0 264:5.0 265:1348.0 266:342.0 267:219.0 268:62.0 272:13.0 278:136.0 280:514.0 281:16768.0 282:3952.0 283:2334.0 284:41.0 285:961.0 286:209.0 287:391.0 288:155.0 290:109.0 292:947.0 294:114.0 295:278.0 296:18054.0 297:3920.0 298:1579.0 299:92.0 302:74.0 306:918.0 307:116.0 308:199.0 309:48.0 311:18.0 312:28.0 314:50.0 317:51.0 318:28.0 319:6.0 320:7.0 321:313.0 322:41.0 323:52.0 326:18.0 327:132.0 333:114.0 334:292.0 335:499.0 336:176.0 337:85.0 339:7.0 345:102.0 346:73.0 348:186.0 349:58.0 350:16.0 351:13.0 352:54.0 353:394.0 355:36.0 356:1.0 357:54.0 362:9.0 363:5.0 364:17.0 365:5.0 367:2.0 368:18.0 372:23.0 373:2024.0 374:733.0 375:304.0 377:44.0 378:3.0 379:23.0 389:34.0 390:60.0 395:20.0 419:15.0 420:1.0 421:5.0 422:2.0 424:48.0 425:88.0 426:28.0 427:219.0 428:27.0 447:1.0 452:35.0 454:2.0 456:1.0 460:2.0 463:18.0 467:12.0 468:29.0 472:7.0 475:4.0 476:2.0 477:1.0 478:17.0 487:5.0 492:44.0 494:23.0 497:7.0 C00642 127 3-phosphoglycerate 611619 299 217821 89:282.0 91:24.0 93:91.0 94:5.0 95:70.0 98:38.0 101:2347.0 102:375.0 103:234.0 104:128.0 105:88.0 106:56.0 107:59.0 115:196.0 116:602.0 117:492.0 119:175.0 120:31.0 121:60.0 123:93.0 124:6.0 129:4.0 130:11.0 131:45.0 133:1871.0 134:314.0 135:528.0 136:47.0 137:161.0 139:17.0 140:47.0 142:52.0 143:659.0 144:41.0 145:2.0 147:4231.0 148:475.0 149:623.0 150:203.0 151:117.0 152:768.0 153:67.0 154:14.0 162:7.0 163:1.0 165:19.0 166:35.0 167:65.0 173:7.0 174:40.0 177:20.0 178:9.0 179:18.0 180:57.0 181:255.0 182:47.0 183:117.0 189:293.0 190:65.0 191:180.0 192:69.0 193:330.0 194:316.0 195:376.0 196:98.0 197:45.0 200:19.0 201:55.0 205:54.0 207:469.0 208:36.0 209:164.0 210:50.0 211:2134.0 212:313.0 213:127.0 214:2.0 217:1111.0 218:79.0 219:21.0 221:114.0 222:13.0 224:74.0 225:265.0 226:83.0 227:1943.0 228:277.0 229:115.0 231:1.0 237:283.0 238:19.0 243:11.0 251:32.0 253:105.0 254:17.0 255:4.0 258:17.0 259:17.0 266:14.0 267:73.0 269:47.0 272:18.0 275:3.0 280:5.0 283:37.0 284:21.0 285:194.0 287:21.0 292:5.0 293:1.0 295:135.0 296:16.0 298:29.0 299:2398.0 300:544.0 301:324.0 302:19.0 303:36.0 307:1.0 310:7.0 312:216.0 313:89.0 314:220.0 315:745.0 316:246.0 317:150.0 318:29.0 328:19.0 332:2.0 333:4.0 334:1.0 341:150.0 342:16.0 343:16.0 352:13.0 355:3.0 356:43.0 357:1182.0 358:368.0 359:195.0 360:30.0 369:17.0 371:12.0 386:43.0 387:495.0 388:165.0 389:91.0 390:23.0 392:2.0 393:1.0 398:9.0 412:2.0 415:28.0 416:16.0 428:6.0 444:3.0 459:224.0 460:99.0 461:51.0 474:3.0 495:2.0 C00197 724 3-hydroxybutanoic acid 278651 191 267654 85:4685.0 86:2140.0 87:2432.0 88:1906.0 89:1713.0 90:818.0 94:6509.0 95:1977.0 96:343.0 97:582.0 98:972.0 99:6058.0 100:13.0 101:5789.0 102:1585.0 103:41828.0 104:3656.0 105:3410.0 107:3911.0 109:2903.0 110:448.0 112:53.0 113:1224.0 114:63.0 115:15601.0 116:2310.0 117:9114.0 118:1452.0 119:2230.0 120:226.0 122:65.0 123:84.0 126:19.0 128:242.0 129:2576.0 130:19249.0 131:10624.0 132:2367.0 133:23904.0 134:11673.0 135:774.0 138:36.0 139:58.0 141:6.0 142:8508.0 143:26524.0 144:3555.0 145:1107.0 146:237.0 147:259779.0 148:39494.0 149:24162.0 150:2401.0 151:659.0 152:753.0 154:318.0 155:23.0 156:3388.0 157:1534.0 158:4282.0 159:1545.0 160:1059.0 161:550.0 162:321.0 163:540.0 164:166.0 166:82.0 167:310.0 170:916.0 175:76.0 176:103.0 177:32835.0 178:5945.0 179:2501.0 180:102.0 182:424.0 183:86.0 186:19.0 187:9.0 188:17.0 189:812.0 190:263.0 191:2738.0 192:365.0 193:182.0 194:71.0 195:67.0 198:54.0 200:31.0 201:3.0 203:491.0 204:219.0 205:3485.0 206:605.0 207:178.0 208:56.0 209:47.0 210:12.0 211:6.0 212:1.0 217:1567.0 218:7256.0 219:1387.0 220:676.0 223:19.0 226:1.0 227:158.0 228:38.0 229:8.0 230:7.0 231:93.0 232:71.0 233:33083.0 234:6640.0 235:3260.0 236:399.0 237:58.0 238:4.0 239:13.0 248:121.0 252:36.0 253:20.0 257:31.0 258:7.0 260:23.0 261:9.0 264:21.0 265:115.0 267:201.0 268:64.0 269:12.0 270:5.0 271:14.0 272:16.0 273:6.0 274:3.0 276:3.0 282:38.0 283:255.0 284:215.0 285:61.0 286:23.0 316:6.0 319:5.0 320:8.0 322:12.0 331:2.0 334:6.0 335:2.0 337:28.0 339:3.0 340:14.0 356:7.0 369:78.0 370:42.0 371:125.0 372:18.0 373:54.0 376:3.0 383:7.0 391:10.0 435:8.0 478:13.0 C01089 92135 3-aminoisobutyric acid 453103 174 269936 86:5915.0 87:311.0 88:587.0 89:13.0 90:40.0 91:1403.0 92:122.0 93:42.0 94:35.0 95:98.0 96:3.0 97:37.0 98:167.0 100:2775.0 101:9.0 102:1145.0 103:7.0 106:50.0 108:265.0 110:848.0 114:24.0 116:160.0 119:55.0 120:60.0 124:36.0 130:2152.0 131:96.0 134:905.0 135:40.0 136:12.0 137:120.0 138:52.0 139:17.0 140:363.0 143:27.0 144:261.0 145:2.0 146:499.0 152:115.0 153:180.0 154:72.0 155:39.0 156:6.0 158:231.0 159:38.0 160:223.0 166:1.0 167:221.0 168:119.0 169:300.0 170:116.0 172:52.0 173:12.0 174:10964.0 175:1742.0 176:1038.0 177:9.0 178:14.0 181:110.0 184:950.0 185:9.0 186:221.0 187:22.0 188:243.0 189:54.0 190:13.0 195:41.0 198:42.0 199:124.0 200:10.0 202:5.0 204:197.0 205:27.0 209:131.0 210:5.0 211:615.0 212:145.0 213:6.0 214:2.0 216:80.0 217:33.0 218:22.0 220:3.0 225:13.0 226:81.0 230:11.0 232:19.0 233:242.0 234:715.0 235:14.0 236:136.0 237:58.0 239:1.0 241:4.0 244:15.0 247:1.0 248:327.0 249:6.0 252:917.0 253:877.0 254:187.0 255:3.0 256:1.0 264:3.0 266:4.0 275:741.0 276:163.0 292:6.0 293:89.0 294:2.0 301:103.0 302:23.0 303:4.0 304:4.0 305:4.0 308:8.0 309:1.0 315:3.0 316:153.0 317:26.0 318:3.0 321:13.0 324:22.0 329:2.0 334:1.0 337:2.0 343:3.0 363:13.0 366:6.0 368:38.0 369:18.0 370:2.0 375:10.0 383:1.0 385:24.0 387:34.0 394:1.0 399:22.0 401:13.0 405:8.0 413:14.0 422:17.0 436:1.0 438:22.0 442:3.0 450:10.0 464:4.0 481:2.0 483:4.0 484:10.0 491:1.0 497:3.0 498:10.0 499:2.0 2,3,5-trihydroxypyrazine NIST 531135 344 339626 85:184.0 86:354.0 87:46.0 88:14.0 93:118.0 100:397.0 101:264.0 102:159.0 103:145.0 111:102.0 112:53.0 114:132.0 119:70.0 128:161.0 129:254.0 130:308.0 131:853.0 132:945.0 133:122.0 134:109.0 135:379.0 137:178.0 139:155.0 141:29.0 143:133.0 144:281.0 147:3209.0 148:282.0 149:486.0 150:128.0 153:211.0 155:15.0 158:294.0 162:26.0 165:113.0 166:164.0 167:7.0 168:185.0 169:49.0 170:26.0 171:824.0 172:3.0 174:6.0 177:162.0 180:5.0 181:94.0 183:29.0 185:459.0 186:215.0 189:185.0 190:47.0 193:44.0 196:65.0 197:55.0 199:138.0 201:20.0 202:94.0 204:205.0 208:85.0 211:198.0 212:5.0 213:13.0 216:167.0 225:5.0 226:48.0 227:109.0 229:92.0 230:10.0 232:11.0 233:2.0 238:1.0 239:184.0 240:24.0 241:1955.0 242:378.0 243:124.0 244:9.0 245:244.0 246:120.0 248:29.0 255:339.0 256:53.0 257:107.0 262:30.0 265:138.0 269:47.0 270:149.0 271:37.0 274:34.0 276:3.0 277:21.0 278:18.0 282:26.0 283:17.0 286:26.0 287:5.0 288:24.0 290:3.0 292:9.0 294:15.0 297:7.0 299:10.0 300:11.0 301:25.0 302:23.0 303:57.0 304:5.0 306:6.0 307:7.0 310:34.0 311:15.0 314:88.0 315:30.0 316:48.0 317:8.0 320:4.0 321:1.0 328:23.0 329:2412.0 330:904.0 331:341.0 332:35.0 333:22.0 336:51.0 338:5.0 340:2.0 343:85.0 344:2102.0 345:544.0 346:255.0 347:11.0 349:15.0 351:18.0 355:83.0 356:29.0 363:21.0 366:1.0 370:10.0 371:1.0 372:1.0 373:10.0 374:7.0 375:22.0 376:28.0 378:2.0 382:13.0 383:1.0 384:13.0 386:26.0 388:44.0 400:7.0 409:24.0 411:13.0 414:2.0 420:9.0 423:37.0 425:13.0 428:40.0 433:5.0 439:27.0 442:7.0 443:38.0 445:10.0 448:30.0 451:7.0 452:2.0 453:5.0 455:22.0 458:2.0 461:17.0 462:2.0 465:15.0 466:47.0 468:21.0 470:6.0 473:6.0 475:15.0 477:11.0 478:5.0 479:9.0 481:18.0 483:12.0 484:6.0 486:24.0 489:28.0 492:23.0 497:29.0 498:40.0 499:22.0 2,3-dihydroxybutanoic acid NIST 384445 292 238007 85:2076.0 86:2748.0 87:5901.0 88:406.0 89:806.0 90:135.0 91:588.0 93:221.0 94:278.0 95:38.0 97:12.0 100:1745.0 101:4603.0 102:49729.0 103:9323.0 104:2860.0 105:996.0 107:318.0 110:154.0 112:495.0 113:546.0 115:6402.0 116:363.0 117:108448.0 118:12198.0 119:6984.0 120:687.0 121:598.0 124:243.0 125:1009.0 129:7747.0 130:23967.0 131:15316.0 132:2779.0 133:28669.0 134:30197.0 135:3144.0 136:1047.0 138:289.0 140:2184.0 143:1625.0 144:247.0 146:331.0 147:64229.0 148:9754.0 149:12437.0 150:1319.0 151:903.0 152:44.0 154:592.0 155:204.0 156:15.0 157:228.0 158:165.0 159:169.0 160:602.0 161:660.0 162:1027.0 163:669.0 164:832.0 165:405.0 168:46.0 170:252.0 172:96.0 173:18.0 174:2179.0 175:616.0 177:748.0 178:129.0 182:1.0 184:2152.0 185:963.0 186:179.0 187:102.0 189:3120.0 190:486.0 191:755.0 195:88.0 196:60.0 200:52.0 201:51.0 202:54.0 203:15429.0 204:3601.0 205:2613.0 206:364.0 207:496.0 208:117.0 210:1.0 214:553.0 215:207.0 216:51.0 217:307.0 218:1037.0 219:1223.0 220:13774.0 221:4657.0 222:1436.0 223:395.0 224:83.0 225:61.0 226:69.0 228:63.0 230:14.0 231:1347.0 232:224.0 233:447.0 234:123.0 236:69.0 244:25.0 245:71.0 246:198.0 248:12.0 251:84.0 254:61.0 257:35.0 259:5.0 260:2.0 262:54.0 264:10.0 265:180.0 269:142.0 271:108.0 273:58.0 277:396.0 278:193.0 280:22.0 284:43.0 286:117.0 288:40.0 291:137.0 292:20659.0 293:6354.0 294:3241.0 295:855.0 296:215.0 297:15.0 298:15.0 300:70.0 301:241.0 302:5.0 303:70.0 306:6.0 312:56.0 313:26.0 314:39.0 315:35.0 316:17.0 318:2.0 319:26.0 320:53.0 321:1422.0 322:364.0 323:142.0 325:40.0 335:21.0 336:1.0 338:49.0 339:7.0 341:12.0 342:71.0 343:29.0 357:60.0 358:42.0 360:8.0 361:5.0 364:8.0 365:14.0 372:12.0 374:7.0 375:36.0 377:8.0 381:12.0 388:8.0 389:1.0 390:8.0 392:7.0 394:5.0 398:1.0 399:14.0 408:28.0 416:5.0 417:1.0 423:22.0 428:27.0 430:1.0 437:14.0 441:3.0 450:10.0 460:10.0 462:7.0 465:12.0 467:35.0 469:17.0 471:3.0 473:2.0 477:3.0 478:1.0 480:14.0 483:12.0 485:12.0 487:14.0 488:7.0 489:19.0 500:10.0 n/a 13120900 2-oxogluconic acid NIST 542152 201 228269 85:3577.0 86:1819.0 87:4277.0 88:2167.0 89:13923.0 90:601.0 91:1818.0 93:1020.0 94:2196.0 95:474.0 97:531.0 98:1300.0 99:2124.0 100:5704.0 101:14351.0 102:2176.0 103:88060.0 104:9019.0 105:5728.0 107:459.0 109:154.0 110:2496.0 111:981.0 112:397.0 113:2134.0 114:2589.0 115:4458.0 116:6302.0 117:57432.0 118:6883.0 119:5261.0 120:263.0 121:368.0 122:147.0 123:19.0 124:611.0 125:505.0 126:1244.0 127:146.0 128:487.0 129:21565.0 130:952.0 131:16469.0 132:2952.0 133:29157.0 134:5668.0 135:3170.0 136:1375.0 137:690.0 138:390.0 139:322.0 141:692.0 142:1079.0 143:4714.0 144:143.0 145:1787.0 146:961.0 147:121335.0 148:17134.0 149:11940.0 150:1147.0 151:1753.0 152:279.0 153:187.0 154:977.0 155:424.0 156:369.0 157:5325.0 158:1920.0 159:2401.0 160:362.0 161:457.0 162:417.0 163:1692.0 164:857.0 165:426.0 166:110.0 167:484.0 168:1132.0 169:1127.0 171:233.0 172:12744.0 173:2862.0 174:431.0 175:2923.0 176:840.0 177:1122.0 179:503.0 180:219.0 181:1583.0 184:1284.0 185:415.0 186:1895.0 187:566.0 188:238.0 189:24482.0 190:5635.0 191:6892.0 192:1009.0 193:573.0 194:101.0 195:591.0 196:265.0 197:233.0 198:357.0 199:138.0 200:1422.0 201:23688.0 202:4506.0 203:5057.0 204:89151.0 205:39068.0 206:11527.0 207:5075.0 208:1130.0 209:307.0 210:101.0 211:67.0 212:433.0 213:25.0 214:2022.0 215:874.0 216:877.0 217:43627.0 218:10329.0 219:3960.0 220:844.0 221:3000.0 222:644.0 223:272.0 225:921.0 226:312.0 227:203.0 228:3615.0 229:571.0 230:1333.0 231:2237.0 232:740.0 233:461.0 234:621.0 235:132.0 238:63.0 240:979.0 241:649.0 242:1390.0 243:947.0 244:359.0 245:538.0 246:1547.0 247:331.0 248:230.0 249:170.0 254:72.0 255:168.0 256:3389.0 257:1047.0 258:736.0 259:211.0 265:23.0 267:116.0 268:119.0 269:79.0 270:32.0 271:75.0 272:225.0 273:46.0 277:1516.0 278:615.0 279:340.0 280:9.0 281:1494.0 282:582.0 283:355.0 284:79.0 287:68.0 288:2303.0 289:573.0 290:527.0 291:6202.0 292:1979.0 293:976.0 294:229.0 295:392.0 296:47.0 297:112.0 298:83.0 299:421.0 300:175.0 301:106.0 302:1879.0 303:774.0 304:430.0 305:1913.0 306:1036.0 307:4544.0 308:1217.0 309:516.0 310:85.0 311:57.0 313:52.0 314:122.0 315:380.0 316:65.0 318:88.0 319:287.0 320:153.0 321:102.0 322:52.0 324:19.0 325:119.0 326:133.0 327:437.0 328:99.0 329:134.0 330:2551.0 331:832.0 332:1354.0 333:533.0 334:159.0 335:2.0 336:99.0 340:22.0 341:484.0 342:15.0 343:68.0 344:131.0 348:60.0 350:4.0 354:111.0 355:1216.0 356:162.0 357:7.0 358:62.0 364:36.0 368:13.0 371:65.0 373:34.0 374:17.0 379:1.0 380:1.0 383:7.0 384:45.0 385:33.0 386:54.0 387:29.0 390:10.0 393:78.0 395:15.0 399:1.0 407:11.0 409:3.0 414:15.0 415:54.0 417:7.0 420:87.0 421:35.0 422:1.0 423:6.0 429:53.0 430:77.0 431:17.0 433:6.0 438:2.0 446:21.0 456:2.0 459:3.0 461:12.0 463:2.0 465:6.0 471:4.0 473:32.0 477:2.0 483:4.0 484:5.0 486:1.0 487:11.0 490:8.0 492:10.0 500:1.0 C00629 3035456 2-ketoisocaproic acid 290404 89 236689 85:28779.0 87:161.0 88:1297.0 89:144175.0 90:12389.0 91:6963.0 92:417.0 94:1010.0 95:290.0 96:159.0 97:508.0 98:841.0 99:6804.0 100:6962.0 101:1013.0 102:262.0 103:2154.0 105:1004.0 106:290.0 108:614.0 109:94.0 110:16143.0 111:1696.0 112:1942.0 113:28962.0 114:18874.0 115:4191.0 116:7723.0 117:3372.0 118:1662.0 119:367.0 124:70.0 125:11.0 126:2380.0 127:249.0 128:1783.0 129:2128.0 132:174.0 136:134.0 140:2668.0 141:1258.0 142:871.0 143:903.0 144:1046.0 145:288.0 150:39.0 154:387.0 155:208.0 156:4636.0 157:765.0 158:1799.0 159:1022.0 160:703.0 162:18.0 165:1.0 166:75.0 170:347.0 171:84.0 172:15246.0 173:2364.0 182:230.0 184:783.0 185:432.0 186:371.0 187:107.0 189:24560.0 190:3422.0 191:1206.0 192:27.0 199:83.0 200:21429.0 201:3294.0 202:202.0 203:9950.0 204:1158.0 205:436.0 210:21.0 212:23.0 216:3269.0 217:247.0 218:89.0 228:115.0 230:39.0 232:6.0 245:1.0 294:5.0 296:1.0 368:1.0 394:1.0 404:1.0 429:15.0 495:21.0 497:1.0 C00233 70 2-hydroxyvaleric acid 310750 131 218773 85:1140.0 86:325.0 87:79.0 88:41.0 89:349.0 90:12.0 94:13.0 95:1557.0 96:1414.0 97:153.0 98:157.0 99:228.0 100:481.0 101:220.0 103:65.0 105:6.0 106:3.0 107:100.0 110:2.0 111:68.0 112:145.0 113:440.0 114:198.0 115:2353.0 116:2204.0 117:816.0 118:74.0 119:63.0 123:1.0 125:6.0 128:25.0 129:126.0 130:20.0 131:9925.0 132:1204.0 133:1158.0 134:168.0 135:71.0 137:1.0 140:409.0 142:34.0 143:108.0 146:353.0 147:10545.0 148:1628.0 149:908.0 150:38.0 151:3.0 154:39.0 156:1.0 157:157.0 160:11.0 161:2.0 163:87.0 166:1.0 168:14.0 169:38.0 170:32.0 172:16.0 182:1.0 184:107.0 185:42.0 186:3.0 189:115.0 200:40.0 203:171.0 204:280.0 205:361.0 206:89.0 207:67.0 208:9.0 214:19.0 217:3.0 219:1.0 231:40.0 247:631.0 248:243.0 249:30.0 254:17.0 260:1.0 295:12.0 298:1.0 301:1.0 329:5.0 389:4.0 392:1.0 404:2.0 415:2.0 417:1.0 424:6.0 436:1.0 442:5.0 450:1.0 464:1.0 477:1.0 496:3.0 n/a 98009 2-hydroxyhippuric acid 725431 324 300349 85:2425.0 86:2202.0 87:529.0 88:1356.0 89:5347.0 90:2415.0 91:22319.0 92:5865.0 93:2542.0 94:243.0 95:2958.0 96:1238.0 97:243.0 100:502.0 101:991.0 102:2740.0 103:1876.0 104:1482.0 105:3966.0 106:695.0 107:1704.0 109:332.0 115:2500.0 116:3375.0 117:2665.0 118:1034.0 119:1466.0 120:2436.0 121:7146.0 122:893.0 123:2082.0 124:105.0 125:144.0 126:9.0 130:778.0 131:2575.0 132:3243.0 133:3283.0 134:611.0 135:24177.0 136:3334.0 137:2363.0 138:197.0 142:23.0 144:11.0 145:865.0 146:912.0 148:1078.0 149:7865.0 150:4567.0 151:12390.0 152:1772.0 153:2583.0 154:139.0 155:486.0 159:3629.0 160:927.0 161:5682.0 162:1798.0 163:1948.0 164:1118.0 165:1432.0 166:240.0 167:57.0 171:3.0 172:4.0 174:722.0 175:10985.0 176:11352.0 177:5369.0 178:5390.0 179:7231.0 180:1246.0 181:993.0 182:135.0 183:137.0 186:810.0 187:176.0 188:171.0 190:1053.0 191:1339.0 192:1106.0 193:61240.0 194:10605.0 195:5504.0 196:626.0 197:116.0 203:61.0 204:403.0 205:2216.0 206:96861.0 207:16269.0 208:5143.0 209:1139.0 210:313.0 211:46.0 217:492.0 218:301.0 219:269.0 220:883.0 221:71.0 222:252.0 223:109.0 224:79.0 225:71.0 232:68.0 233:106.0 234:5051.0 235:1035.0 236:542.0 237:350.0 238:88.0 239:27.0 245:35.0 246:317.0 247:100.0 248:107.0 249:570.0 250:745.0 251:275.0 252:324.0 253:90.0 254:1.0 256:8.0 257:29.0 258:70.0 261:24.0 263:55.0 264:284.0 265:218.0 266:331.0 267:519.0 268:107.0 273:34.0 276:97.0 277:79.0 278:514.0 279:196.0 280:627.0 281:96.0 286:15.0 287:1.0 288:40.0 292:33.0 293:36.0 294:2480.0 295:655.0 296:232.0 297:48.0 298:9.0 299:7.0 300:147.0 306:133.0 307:86.0 308:179.0 309:33.0 310:4.0 315:3.0 317:8.0 322:396.0 323:620.0 324:42912.0 325:11742.0 326:4590.0 327:1519.0 328:283.0 329:44.0 330:3.0 336:1.0 338:81.0 339:1231.0 340:283.0 341:19.0 342:1.0 344:1.0 347:2.0 356:6.0 358:6.0 365:1.0 370:1.0 371:4.0 372:2.0 373:2.0 378:99.0 379:31.0 380:92.0 381:22.0 384:1.0 385:1.0 386:28.0 387:12.0 388:9.0 389:1.0 392:1.0 395:103.0 396:76.0 427:3.0 428:1.0 445:5.0 446:2.0 447:3.0 448:1.0 463:7.0 464:3.0 465:1.0 466:1.0 475:19.0 476:14.0 480:18.0 487:1.0 490:5.0 492:36.0 C07588 10263 2-hydroxyglutaric acid 506359 129 214409 85:1029.0 86:15.0 87:26.0 88:38.0 89:66.0 94:4.0 95:73.0 96:3.0 99:36.0 100:66.0 101:209.0 102:15.0 103:13.0 113:11.0 115:200.0 116:267.0 117:71.0 120:3.0 123:1.0 129:4161.0 130:483.0 131:419.0 132:27.0 133:817.0 134:30.0 135:48.0 147:2431.0 148:475.0 149:842.0 150:79.0 151:27.0 156:23.0 157:894.0 158:75.0 159:101.0 162:7.0 163:44.0 166:1.0 167:1.0 169:15.0 170:5.0 189:5.0 194:8.0 195:2.0 203:642.0 204:140.0 205:24.0 207:7.0 208:2.0 209:1.0 211:1.0 212:6.0 218:19.0 220:7.0 221:3.0 225:3.0 226:2.0 227:1.0 228:1.0 230:1.0 231:212.0 232:28.0 233:13.0 234:2.0 235:4.0 240:4.0 243:11.0 244:11.0 247:938.0 248:157.0 249:43.0 250:9.0 254:4.0 255:1.0 257:3.0 259:1.0 263:2.0 281:8.0 284:2.0 285:3.0 287:1.0 290:5.0 298:1.0 313:5.0 315:2.0 321:10.0 322:8.0 324:6.0 327:4.0 330:9.0 331:4.0 333:2.0 338:5.0 342:7.0 343:3.0 346:1.0 347:6.0 348:4.0 349:95.0 350:17.0 351:2.0 359:3.0 360:6.0 361:1.0 365:1.0 369:7.0 372:7.0 380:1.0 381:2.0 387:1.0 389:4.0 392:5.0 394:1.0 397:5.0 402:1.0 403:2.0 407:7.0 409:3.0 410:4.0 411:2.0 418:2.0 419:4.0 420:2.0 423:1.0 424:1.0 426:2.0 427:1.0 436:1.0 438:6.0 440:1.0 443:3.0 445:5.0 450:5.0 451:4.0 452:1.0 454:9.0 455:1.0 458:1.0 466:4.0 467:1.0 468:4.0 469:4.0 471:4.0 472:1.0 474:2.0 480:1.0 481:1.0 482:6.0 484:2.0 486:1.0 488:2.0 489:3.0 493:4.0 497:4.0 498:5.0 C02630 43 2-hydroxybutanoic acid 257844 131 425498 85:275.0 86:164.0 87:2785.0 90:81.0 91:187.0 95:1047.0 96:40.0 97:55.0 98:7.0 99:319.0 101:363.0 107:430.0 108:235.0 109:238.0 110:367.0 115:1308.0 116:28.0 119:38.0 126:242.0 127:1859.0 128:4.0 129:353.0 130:1471.0 131:39466.0 132:4773.0 133:2654.0 134:824.0 135:155.0 136:69.0 143:1261.0 144:103.0 147:3811.0 148:823.0 149:323.0 152:1.0 156:21.0 163:1.0 179:2.0 184:673.0 185:12.0 189:62.0 190:575.0 191:123.0 199:313.0 205:2934.0 206:493.0 207:141.0 208:83.0 223:2.0 233:1292.0 234:267.0 235:26.0 237:2.0 249:3.0 251:5.0 252:1.0 253:1.0 265:1.0 267:11.0 268:3.0 269:3.0 270:2.0 271:14.0 278:18.0 292:2.0 296:11.0 313:18.0 323:2.0 325:4.0 340:1.0 347:18.0 355:7.0 356:1.0 357:2.0 358:2.0 368:12.0 371:4.0 401:10.0 435:32.0 463:6.0 470:11.0 496:11.0 C05984 94318 deoxytetronic acid NIST 390395 117 208880 85:361.0 87:117.0 90:11.0 91:88.0 92:103.0 95:18.0 96:12.0 97:4.0 99:46.0 101:131.0 102:959.0 103:234.0 104:90.0 105:278.0 106:2.0 108:7.0 109:5.0 112:1.0 113:23.0 115:104.0 116:48.0 117:2106.0 118:232.0 119:112.0 120:109.0 121:10.0 122:2.0 127:6.0 128:4.0 129:88.0 130:332.0 131:407.0 132:83.0 133:650.0 134:102.0 135:38.0 136:6.0 140:3.0 141:9.0 143:72.0 146:78.0 147:1177.0 148:214.0 149:242.0 150:11.0 151:1.0 158:3.0 162:4.0 163:8.0 164:3.0 165:20.0 166:86.0 168:5.0 170:36.0 172:3.0 173:3.0 174:4.0 175:8.0 176:2.0 177:8.0 179:2.0 180:7.0 181:4.0 185:4.0 187:3.0 189:46.0 190:21.0 193:3.0 195:15.0 196:6.0 200:1.0 203:185.0 204:4.0 205:16.0 210:6.0 211:4.0 212:2.0 214:2.0 215:2.0 217:6.0 219:11.0 220:152.0 221:67.0 222:9.0 224:2.0 230:6.0 231:5.0 232:1.0 233:8.0 236:11.0 237:2.0 239:5.0 240:6.0 241:10.0 243:1.0 244:4.0 246:8.0 247:46.0 249:2.0 250:1.0 251:12.0 252:8.0 253:7.0 256:1.0 260:4.0 264:8.0 265:5.0 268:22.0 271:3.0 272:3.0 276:1.0 277:4.0 278:1.0 280:5.0 287:3.0 288:5.0 292:237.0 293:82.0 294:21.0 295:1.0 296:7.0 297:3.0 303:4.0 307:10.0 310:1.0 311:2.0 313:6.0 319:1.0 321:9.0 324:3.0 326:13.0 329:4.0 330:2.0 333:4.0 334:5.0 337:2.0 338:1.0 339:7.0 340:4.0 341:2.0 342:3.0 347:7.0 350:4.0 352:2.0 357:5.0 361:1.0 362:2.0 363:3.0 367:6.0 368:4.0 372:9.0 373:1.0 374:6.0 375:4.0 378:2.0 379:1.0 381:2.0 382:1.0 384:2.0 385:7.0 386:5.0 387:2.0 388:1.0 389:2.0 391:1.0 392:3.0 395:2.0 398:5.0 403:10.0 408:4.0 409:8.0 410:4.0 412:9.0 413:10.0 414:2.0 415:1.0 416:9.0 417:8.0 420:8.0 421:2.0 423:5.0 424:1.0 425:8.0 426:5.0 427:12.0 429:1.0 431:6.0 433:2.0 434:9.0 435:3.0 436:3.0 438:5.0 439:2.0 440:2.0 442:2.0 444:4.0 448:4.0 449:4.0 452:7.0 453:1.0 454:3.0 455:6.0 456:5.0 457:4.0 458:2.0 459:1.0 463:3.0 464:4.0 465:4.0 466:4.0 470:1.0 474:2.0 475:3.0 478:3.0 481:1.0 483:1.0 484:1.0 485:3.0 487:4.0 489:1.0 491:1.0 496:6.0 497:9.0 498:3.0 n/a 150929 2-deoxytetronic acid 433467 233 647819 85:8749.0 86:1024.0 87:2361.0 88:2184.0 89:9398.0 90:100.0 91:593.0 92:161.0 94:502.0 95:162.0 96:112.0 97:517.0 98:336.0 99:1841.0 100:952.0 101:20709.0 102:2977.0 103:8781.0 104:1053.0 105:1172.0 106:308.0 110:303.0 111:136.0 112:72.0 113:790.0 115:3185.0 116:1920.0 117:26633.0 118:2754.0 119:4134.0 121:176.0 122:93.0 123:42.0 125:60.0 128:233.0 129:16849.0 130:1255.0 131:6556.0 132:1010.0 133:27219.0 134:3693.0 135:3166.0 136:392.0 137:22.0 138:74.0 139:28.0 140:73.0 141:198.0 142:351.0 143:2144.0 144:330.0 145:689.0 147:59915.0 148:10472.0 149:11671.0 150:1498.0 151:669.0 152:117.0 153:101.0 155:93.0 156:348.0 157:8910.0 158:853.0 159:1042.0 160:14.0 161:316.0 162:22.0 163:954.0 164:192.0 166:72.0 167:14.0 168:68.0 171:191.0 172:99.0 173:640.0 174:290.0 175:849.0 176:192.0 177:260.0 178:85.0 179:101.0 180:68.0 181:31.0 182:53.0 183:31.0 185:79.0 186:113.0 187:341.0 188:103.0 189:32890.0 190:5945.0 191:11697.0 192:1721.0 193:698.0 194:199.0 195:49.0 196:51.0 197:54.0 201:197.0 202:7027.0 203:9231.0 204:3154.0 205:3169.0 206:773.0 207:614.0 208:145.0 209:38.0 211:49.0 212:56.0 214:87.0 215:134.0 216:55.0 217:2887.0 218:806.0 219:115.0 220:36.0 221:1151.0 222:88.0 223:210.0 224:88.0 225:11.0 227:54.0 228:75.0 230:129.0 231:11683.0 232:2225.0 233:20669.0 234:4166.0 235:1561.0 236:328.0 237:158.0 238:74.0 239:67.0 240:61.0 241:29.0 244:47.0 245:197.0 246:5471.0 247:1047.0 248:491.0 249:129.0 251:28.0 252:34.0 253:53.0 254:18.0 255:36.0 259:33.0 262:44.0 264:23.0 265:37.0 266:34.0 267:46.0 270:29.0 271:20.0 273:41.0 274:51.0 275:55.0 277:24.0 280:29.0 283:29.0 284:48.0 285:47.0 290:42.0 291:40.0 304:25.0 305:195.0 306:128.0 307:26.0 311:22.0 313:22.0 315:20.0 318:16.0 321:2089.0 322:970.0 323:506.0 324:107.0 328:26.0 331:34.0 334:48.0 336:26.0 337:38.0 338:30.0 339:40.0 342:27.0 345:48.0 346:26.0 350:55.0 352:17.0 356:36.0 367:47.0 369:26.0 372:22.0 373:24.0 377:32.0 381:31.0 382:37.0 383:28.0 390:24.0 391:23.0 393:21.0 396:31.0 398:31.0 402:15.0 403:24.0 404:19.0 406:39.0 409:10.0 415:23.0 416:16.0 419:48.0 426:21.0 427:30.0 428:27.0 430:26.0 432:20.0 433:17.0 436:21.0 437:24.0 438:24.0 440:32.0 442:20.0 445:16.0 447:41.0 450:23.0 452:27.0 455:25.0 459:37.0 461:23.0 462:25.0 465:27.0 467:17.0 468:32.0 469:40.0 472:14.0 479:18.0 480:19.0 481:50.0 482:45.0 484:21.0 486:43.0 488:36.0 490:32.0 491:18.0 493:28.0 495:26.0 496:20.0 497:33.0 498:34.0 deoxythreittol NIST 422939 103 211437 90:1.0 96:2.0 103:459.0 104:24.0 105:7.0 119:1.0 129:37.0 131:8.0 133:28.0 147:102.0 148:2.0 149:1.0 155:1.0 156:1.0 189:4.0 203:2.0 208:1.0 219:46.0 220:5.0 221:2.0 225:1.0 236:1.0 245:1.0 258:2.0 291:1.0 297:1.0 306:2.0 333:1.0 335:2.0 336:1.0 345:2.0 370:3.0 374:2.0 377:2.0 414:2.0 425:1.0 446:1.0 447:1.0 454:1.0 483:1.0 494:1.0 497:1.0 n/a 18302 2-deoxyerythritol 354236 117 204381 85:263.0 86:44.0 87:73.0 88:28.0 89:145.0 90:6.0 91:386.0 92:412.0 93:2.0 95:7.0 97:2.0 99:39.0 100:9.0 101:860.0 102:45.0 103:1509.0 104:95.0 105:79.0 107:1.0 110:16.0 113:13.0 115:261.0 116:2455.0 117:6992.0 118:861.0 119:338.0 120:6.0 121:6.0 124:1.0 127:12.0 129:583.0 130:50.0 131:753.0 132:61.0 133:1489.0 134:101.0 135:134.0 142:5.0 143:231.0 144:14.0 145:19.0 147:2672.0 148:405.0 149:325.0 150:12.0 153:1.0 163:14.0 168:1.0 169:3.0 175:48.0 176:3.0 177:79.0 178:21.0 179:4.0 181:1.0 189:64.0 191:67.0 204:176.0 205:717.0 206:121.0 207:38.0 211:4.0 212:1.0 217:197.0 218:27.0 219:166.0 220:16.0 221:16.0 222:1.0 225:3.0 228:1.0 232:9.0 233:4.0 237:1.0 239:11.0 254:1.0 258:1.0 265:2.0 270:6.0 274:1.0 282:1.0 295:9.0 299:52.0 303:2.0 306:4.0 312:1.0 317:1.0 320:5.0 336:3.0 340:1.0 343:1.0 344:2.0 346:1.0 351:3.0 368:2.0 374:3.0 376:2.0 381:1.0 383:3.0 390:2.0 392:1.0 393:7.0 397:4.0 398:4.0 402:1.0 408:1.0 410:1.0 413:1.0 415:2.0 420:1.0 424:2.0 425:1.0 427:4.0 430:1.0 436:4.0 444:11.0 445:1.0 457:2.0 460:5.0 461:2.0 464:2.0 470:1.0 472:1.0 480:4.0 486:1.0 499:4.0 n/a 18302 2-aminoadipic acid 573532 260 203317 85:685.0 86:81.0 87:4.0 89:52.0 91:16.0 93:3.0 94:8.0 95:29.0 96:15.0 97:14.0 98:68.0 99:210.0 100:486.0 101:129.0 102:94.0 103:901.0 104:55.0 105:611.0 106:64.0 107:50.0 108:7.0 109:3.0 110:132.0 111:16.0 112:63.0 113:143.0 114:21.0 115:219.0 116:161.0 117:445.0 118:17.0 119:23.0 121:6.0 122:30.0 123:1.0 125:1.0 126:27.0 127:77.0 128:534.0 129:729.0 130:98.0 131:225.0 132:16.0 133:358.0 134:83.0 135:85.0 136:6.0 137:6.0 138:2.0 140:7.0 141:34.0 142:30.0 143:29.0 144:12.0 145:2.0 146:3.0 147:2118.0 148:297.0 149:290.0 150:22.0 151:65.0 153:4.0 154:65.0 155:98.0 157:14.0 158:15.0 159:1.0 161:3.0 163:7.0 164:2.0 165:1.0 166:2.0 168:3.0 170:83.0 172:34.0 174:16.0 176:1.0 177:25.0 178:3.0 179:149.0 180:18.0 181:6.0 182:7.0 183:33.0 184:78.0 186:3.0 188:28.0 189:63.0 190:18.0 192:1.0 193:32.0 194:17.0 195:1210.0 196:170.0 197:44.0 198:2.0 202:2.0 203:41.0 204:45.0 205:171.0 206:39.0 207:15.0 211:12.0 213:1.0 214:1.0 217:1024.0 218:250.0 219:87.0 220:11.0 221:77.0 222:9.0 224:2.0 226:2.0 227:1.0 228:9.0 239:6.0 241:3.0 242:4.0 244:109.0 245:21.0 246:8.0 249:2.0 251:1.0 253:7.0 254:1.0 258:9.0 259:5.0 260:577.0 261:116.0 262:24.0 265:9.0 267:115.0 268:22.0 269:6.0 272:23.0 273:8.0 274:2.0 276:4.0 281:2.0 287:3.0 288:7.0 291:4.0 293:3.0 294:1.0 297:7.0 299:41.0 302:1.0 306:1.0 307:58.0 308:4.0 309:3.0 311:1.0 312:40.0 313:2.0 317:2.0 318:3.0 319:27.0 320:5.0 322:1.0 326:5.0 327:1.0 332:2.0 333:2.0 334:1.0 340:1.0 343:2.0 344:1.0 345:5.0 346:6.0 352:1.0 354:2.0 355:1.0 360:28.0 361:3.0 362:19.0 363:1.0 368:2.0 372:2.0 374:5.0 375:2.0 377:4.0 379:1.0 380:1.0 385:1.0 388:2.0 392:36.0 393:16.0 394:2.0 400:1.0 401:2.0 403:1.0 407:1.0 410:2.0 414:1.0 416:1.0 418:1.0 422:1.0 428:1.0 434:2.0 436:2.0 438:2.0 441:2.0 442:4.0 447:2.0 449:1.0 454:1.0 456:2.0 458:2.0 473:3.0 475:1.0 485:1.0 489:1.0 492:1.0 C00956 469 1,5-anhydroglucitol 634023 191 386126 85:844.0 87:620.0 89:2169.0 90:64.0 93:77.0 95:35.0 97:791.0 99:752.0 100:92.0 101:5257.0 102:848.0 103:9487.0 104:939.0 105:621.0 108:174.0 110:95.0 111:602.0 112:58.0 113:1022.0 114:76.0 115:1276.0 116:2971.0 117:6730.0 118:1024.0 119:969.0 125:15.0 126:18.0 127:285.0 128:219.0 129:9409.0 130:1936.0 131:3227.0 132:334.0 133:6764.0 134:670.0 135:552.0 139:50.0 141:141.0 142:259.0 143:2343.0 144:298.0 145:544.0 146:273.0 147:20287.0 148:3293.0 149:3463.0 150:562.0 151:180.0 153:119.0 154:30.0 155:1004.0 156:180.0 157:2338.0 158:344.0 159:782.0 160:116.0 161:400.0 162:22.0 163:955.0 164:142.0 165:87.0 167:323.0 169:961.0 170:267.0 171:365.0 172:2.0 173:318.0 174:140.0 175:538.0 176:143.0 177:615.0 178:81.0 181:90.0 182:83.0 183:1838.0 184:262.0 185:264.0 187:169.0 189:2208.0 190:502.0 191:7117.0 192:1624.0 193:754.0 197:17.0 199:11.0 201:158.0 202:41.0 203:2607.0 204:2823.0 205:885.0 206:306.0 207:255.0 208:63.0 213:29.0 215:528.0 216:122.0 217:10125.0 218:5901.0 219:2248.0 220:445.0 221:347.0 222:27.0 229:333.0 230:273.0 231:922.0 232:287.0 233:134.0 234:65.0 235:38.0 241:10.0 242:94.0 243:343.0 244:67.0 245:782.0 246:371.0 247:218.0 248:13.0 250:1.0 255:73.0 257:1492.0 258:296.0 259:2342.0 260:412.0 261:173.0 262:25.0 263:41.0 271:144.0 272:560.0 273:379.0 274:124.0 275:23.0 276:40.0 277:45.0 278:18.0 284:17.0 287:20.0 291:103.0 292:24.0 293:24.0 298:23.0 299:35.0 301:32.0 303:6.0 304:10.0 305:266.0 306:188.0 307:192.0 308:83.0 309:24.0 313:10.0 317:52.0 318:49.0 319:420.0 320:175.0 321:52.0 331:157.0 332:79.0 333:41.0 334:25.0 335:82.0 341:53.0 342:14.0 343:2.0 346:9.0 347:68.0 348:24.0 349:400.0 350:82.0 351:29.0 362:245.0 363:116.0 364:57.0 373:21.0 375:4.0 385:13.0 393:2.0 396:17.0 401:18.0 405:5.0 432:5.0 437:32.0 438:1.0 442:11.0 444:12.0 452:24.0 477:6.0 483:4.0 488:29.0 498:9.0 499:1.0 C07326 64960 1-monostearin 956148 399 307894 85:10945.0 86:282.0 87:413.0 88:493.0 89:2671.0 90:132.0 93:250.0 94:57.0 95:11760.0 96:2152.0 97:11059.0 98:3124.0 99:3482.0 101:15954.0 103:8042.0 104:1204.0 106:31.0 109:6281.0 110:591.0 111:4506.0 112:726.0 113:2249.0 115:126.0 116:10811.0 117:10373.0 118:954.0 120:472.0 123:3488.0 124:390.0 125:1264.0 127:184.0 128:439.0 129:24937.0 130:4347.0 131:7233.0 132:4099.0 133:4273.0 134:735.0 137:1313.0 138:209.0 139:308.0 140:78.0 144:64.0 145:6544.0 146:1467.0 147:17209.0 148:3147.0 149:2814.0 150:672.0 151:924.0 153:557.0 154:221.0 155:544.0 157:1078.0 158:86.0 159:987.0 160:357.0 162:26.0 163:651.0 164:120.0 165:185.0 166:97.0 168:56.0 169:3624.0 170:362.0 171:420.0 172:38.0 173:190.0 175:310.0 179:821.0 182:51.0 183:120.0 185:255.0 187:2571.0 188:1784.0 189:1435.0 191:1071.0 192:374.0 194:377.0 195:299.0 196:36.0 198:613.0 199:351.0 200:548.0 201:1540.0 202:245.0 203:14241.0 204:1399.0 205:4004.0 206:229.0 209:305.0 210:204.0 211:34.0 213:63.0 215:586.0 217:5059.0 218:2932.0 219:1573.0 220:753.0 222:298.0 223:770.0 225:109.0 227:99.0 228:145.0 229:665.0 230:396.0 231:553.0 232:108.0 233:12.0 235:210.0 237:203.0 238:326.0 241:181.0 242:92.0 243:1891.0 244:215.0 245:86.0 247:59.0 250:72.0 251:43.0 253:521.0 255:110.0 256:110.0 257:1039.0 258:213.0 259:503.0 260:59.0 261:59.0 264:44.0 267:69.0 268:186.0 269:259.0 270:166.0 271:1511.0 272:629.0 273:466.0 274:98.0 275:197.0 276:85.0 278:108.0 281:791.0 282:65.0 283:409.0 284:376.0 285:206.0 286:184.0 287:56.0 288:81.0 289:952.0 290:341.0 291:56.0 292:34.0 293:119.0 294:96.0 295:1311.0 296:159.0 298:39.0 299:357.0 300:259.0 303:24.0 305:311.0 306:32.0 308:18.0 311:115.0 312:11.0 313:162.0 314:35.0 315:21.0 316:76.0 317:142.0 320:247.0 322:2.0 323:70.0 324:17.0 326:242.0 330:50.0 331:198.0 332:434.0 333:55.0 334:179.0 337:76.0 338:39.0 339:14.0 340:89.0 341:601.0 342:383.0 344:39.0 347:109.0 348:24.0 349:5.0 350:17.0 354:54.0 355:178.0 356:55.0 359:29.0 360:177.0 361:5408.0 362:1708.0 363:998.0 364:152.0 365:36.0 367:190.0 368:93.0 369:390.0 370:31.0 372:137.0 375:313.0 376:7.0 378:9.0 379:32.0 383:20.0 384:70.0 385:187.0 386:70.0 387:13.0 388:87.0 389:73.0 390:4.0 391:28.0 392:53.0 393:3.0 397:56.0 398:660.0 399:12571.0 400:6022.0 401:1013.0 402:276.0 403:157.0 404:124.0 405:22.0 406:2.0 407:59.0 408:66.0 409:32.0 412:156.0 414:135.0 415:253.0 416:559.0 417:313.0 418:180.0 420:63.0 422:22.0 423:43.0 428:64.0 429:651.0 430:430.0 431:312.0 433:9.0 434:97.0 436:282.0 437:488.0 438:241.0 439:161.0 440:9.0 442:33.0 443:95.0 445:57.0 446:256.0 448:104.0 449:61.0 451:87.0 453:47.0 455:50.0 459:32.0 460:19.0 462:21.0 463:125.0 465:24.0 466:18.0 467:132.0 468:127.0 470:17.0 476:31.0 477:124.0 484:52.0 486:31.0 487:976.0 488:508.0 491:173.0 492:31.0 493:71.0 494:16.0 D01947 24699 1-monopalmitin 901207 371 202859 85:631.0 86:60.0 87:31.0 88:69.0 89:113.0 91:26.0 92:8.0 93:48.0 95:909.0 96:19.0 97:532.0 98:174.0 99:191.0 101:1315.0 102:107.0 103:1040.0 104:45.0 105:19.0 107:8.0 109:435.0 110:6.0 111:104.0 113:36.0 115:74.0 116:861.0 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