metabolite_name 5 - NOS2/ BMM_001 5 - NOS2/ BMM_002 5 - NOS2/ BMM_003 5 - NOS2/ BMM_004 5 - NOS2/ BMM_005 6 - NOS2/ BMM + LPS_006 6 - NOS2/ BMM + LPS_007 6 - NOS2/ BMM + LPS_008 6 - NOS2/ BMM + LPS_009 6 - NOS2/ BMM + LPS_010 1 - Wild Type BMM_011 1 - Wild Type BMM_012 1 - Wild Type BMM_013 1 - Wild Type BMM_014 1 - Wild Type BMM_015 2 - Wild Type BMM + LPS_016 2 - Wild Type BMM + LPS_017 2 - Wild Type BMM + LPS_018 2 - Wild Type BMM + LPS_019 2 - Wild Type BMM + LPS_020 xylulose NIST 113 132 87 66 101 145 171 157 74 177 118 104 90 76 165 153 130 110 106 xylose 251 323 216 359 341 422 365 311 315 406 294 413 462 458 323 476 231 269 247 185 xylitol 122 107 204 120 122 161 270 202 224 267 94 103 178 92 131 159 184 134 183 220 xanthine 528 638 192 1155 672 376 397 713 465 596 841 566 1198 202 511 988 225 196 257 299 valine 22534 26594 28823 25969 28622 36668 80194 47243 30194 29768 18078 18097 24900 32338 43817 41194 33329 39505 44980 29734 uridine-5'-monophosphate 6738 9040 6036 7339 6830 9476 10326 7913 5108 7403 5661 5475 8688 5173 5192 8925 8288 4171 7970 6040 uric acid 1192 1346 2014 969 1156 2206 2180 2446 3493 3065 735 854 1175 985 1245 1538 1440 1613 1626 1598 urea 3275 2999 4210 3557 2808 6395 7293 9334 9355 8443 1861 3315 2065 1832 2030 2989 5229 4861 6019 5339 uracil 128 143 477 157 183 529 597 700 673 543 162 157 111 103 198 201 713 406 724 575 UDP GlcNAc 424 470 461 456 500 682 181 527 585 379 381 384 533 393 427 405 512 416 596 610 UDP-glucuronic acid 794 939 1141 746 917 2306 1535 1452 1908 1951 847 1039 1208 861 892 930 1303 1210 1352 1259 tyrosine 35082 40782 34604 48228 46260 51480 50248 52683 54094 53132 33286 30148 44585 28400 36930 49480 42177 47756 45513 49064 tryptophan 10048 11255 10788 12892 12651 13055 15770 15468 15600 12801 8502 7710 11777 7891 10319 14532 13387 13521 12676 10609 threonine 24079 25252 23769 36203 30409 33074 29775 42046 36592 36972 22287 23001 26286 19164 21089 28938 31388 32671 33019 34370 taurine 241043 161529 149725 170476 182491 226427 266553 260140 235984 283271 207083 188445 204732 237411 203309 205881 238285 211070 185812 164534 tagatose 1936 2037 1812 1927 1927 2925 2260 2149 2732 2320 1906 1949 2645 1905 1832 2084 2195 2250 2297 2284 sulfuric acid 215 171 157 121 63 277 445 73 419 243 244 65 209 465 123 185 65 359 68 304 succinic acid 1165 1287 7057 1340 1002 5530 6119 6411 6588 6313 1191 1329 1372 1185 1291 1341 7636 7059 8037 6556 stearic acid 245509 298101 174024 293241 336155 254116 266182 274049 243780 273143 276366 283970 102215 193978 307799 395770 234609 213715 247692 265234 sorbitol 374 421 1866 517 440 2133 1658 1603 1686 1867 385 296 451 439 283 441 1932 2507 2248 2318 shikimic acid 790 1497 280 2555 931 327 399 627 544 725 1881 1624 3918 998 956 2433 840 792 599 532 serotonin 2538 6875 282 10133 6555 403 315 694 542 1122 3423 3483 6872 178 1559 11262 1142 1354 1128 890 serine 42210 40937 27972 53858 47754 35641 32149 48846 46697 50824 39875 41615 37966 29159 28863 43027 35896 41829 37725 44467 ribose-5-phosphate 99 133 261 179 134 180 249 189 259 236 168 125 198 78 163 232 297 304 331 294 ribose 119 195 166 205 234 207 270 225 273 197 247 193 353 157 145 317 305 186 218 242 ribitol 201 182 259 198 336 291 611 584 282 284 189 201 214 174 370 196 260 302 445 215 pyruvic acid 4893 5973 4601 6182 6289 5410 5408 7812 7901 9131 5169 4965 3071 3798 3209 6152 5272 5665 5698 7787 pyrophosphate 146428 129990 82839 124563 106619 167524 79738 104499 197073 186857 129980 144941 102827 139528 41325 137006 74655 153151 85025 137087 pyridoxal-5-phosphate 328 275 93 279 273 97 130 245 130 94 341 214 319 227 280 237 279 194 206 119 putrescine 1639 1109 11259 2324 2278 25688 23638 19457 24868 17706 2160 2986 3999 1867 1948 1388 12177 16705 14303 12032 proline 8324 11637 10554 14432 12898 12587 61593 16002 9187 11168 8858 8573 14128 12866 24912 18420 14294 10571 18048 8217 pinitol 104 50 45 96 69 99 155 59 24 128 78 73 105 70 67 96 46 55 28 41 phosphoethanolamine 21130 18847 14868 22414 15839 28354 8111 17658 54479 30671 30962 27313 35007 23007 8183 16798 14788 30703 12530 22601 phosphoenolpyruvate 207 395 188 512 597 198 365 242 237 142 363 95 95 62 129 660 194 194 168 595 phosphate 149832 173112 49165 35854 59159 139303 166357 154029 56063 35097 158483 74410 117292 119590 109593 226866 131490 39745 138726 65512 phenylalanine 21908 26678 15674 34647 26956 21751 22103 25649 23609 24960 24609 20500 33899 18759 22722 32272 23672 27062 23299 23930 pentadecanoic acid 3703 4173 2442 4145 4576 6029 3882 4054 3682 3622 3659 3844 5321 3084 4004 5410 3194 2844 3247 3441 pelargonic acid 6509 7928 5323 8014 8412 10015 6798 7312 7190 6596 6756 6641 6832 4729 6628 9776 5385 5103 6240 6853 parabanic acid NIST 465 406 155 552 224 229 259 180 492 440 542 471 560 405 182 586 217 332 177 322 pantothenic acid 103 96 56 109 80 75 101 114 125 121 34 118 60 128 94 126 142 114 51 134 palmitoleic acid 821 1077 529 915 1087 1448 875 813 859 935 892 552 1018 619 816 1247 676 668 692 719 palmitic acid 25214 28966 17676 29724 33801 31088 26494 27780 26594 27177 26991 27492 26112 20229 28519 37728 23613 22409 22615 26622 oxoproline 122513 128202 133680 138569 125309 196766 157191 161863 197773 200652 121581 159631 145008 121400 132493 171334 140829 170086 153297 186875 oxalic acid 393 140 70 96 69 185 187 82 721 309 491 160 132 352 105 198 75 368 66 348 ornithine 1528 1546 6782 1689 1644 11740 16469 12137 24933 12817 1629 1879 2076 1631 1766 2009 6655 4380 6856 4537 oleic acid 4455 5003 3134 666 6117 6739 4692 4427 4937 5049 2159 5057 4648 3698 5278 5308 3226 3524 3902 4645 octadecanol 489 519 321 453 607 550 421 542 474 418 420 514 467 307 496 727 383 391 374 391 nonadecanoic acid 1048 1247 780 693 1367 1331 1217 1234 1096 1097 1034 1077 1454 803 1280 1635 1006 884 1020 1193 nicotinic acid 495 408 266 408 270 505 251 248 642 431 451 410 263 303 145 363 215 387 263 438 nicotinamide 4052 3342 15249 3657 3507 22058 19072 25098 22044 21432 3538 3185 4351 3049 3596 3997 18216 18937 17974 18410 N-acetylaspartic acid 2183 2591 833 2915 1975 931 1091 1393 1618 1067 2787 3359 5233 2074 3132 2758 1017 1352 751 1162 N-acetyl-D-galactosamine 4801 5159 3996 5022 5535 6305 4749 5739 6428 5779 4199 2818 4311 5007 4737 5594 5251 2888 5815 5376 myristic acid 30439 35755 21535 35153 39264 49153 30729 32532 29386 32271 32750 33135 41567 24371 34261 45799 27725 25325 28900 32021 myo-inositol 34129 32139 13364 31739 38611 13485 13048 13829 14487 13210 34441 38210 39919 31678 41334 39281 13370 18565 13119 18201 methyltetrahydrophenanthrenone NIST 396 374 231 239 659 453 420 320 515 264 413 294 271 176 296 440 171 212 307 239 methyl O-D-galactopyranoside 215 226 111 447 296 170 192 348 270 428 357 327 815 221 190 276 321 449 175 207 methionine 12742 15245 8263 18385 18535 10386 13608 20209 11060 12654 8619 7467 15976 9830 21727 25026 12811 11843 13011 10278 methanolphosphate 6445 8009 5807 10438 6970 7059 9376 9267 11283 13546 10951 9651 8830 8346 4883 8460 8748 10909 7916 9070 mannose 401 384 357 433 560 499 662 656 548 427 461 419 437 472 139 493 425 541 555 554 mannitol 162 246 269 208 255 150 650 213 291 212 285 241 336 229 180 396 216 317 241 426 maltose 620 672 960 598 544 976 1010 906 878 1212 386 540 606 477 522 688 1171 1135 1367 1493 malic acid 8625 7732 13223 10107 8864 16502 16607 18012 19122 19200 7013 9069 10060 9115 8197 10114 12305 12356 13549 12987 maleimide 6077 10108 2139 6424 4703 1813 1473 1402 3250 8645 3779 3081 3453 5719 4176 11840 2449 2033 1398 3298 lyxitol 373 290 430 341 254 632 571 599 735 594 399 447 611 356 370 407 505 564 445 361 lysine 8433 10853 13030 11359 8231 26937 25048 19530 22163 20306 9772 8069 19538 11984 7250 14942 12358 15425 13721 17323 levoglucosan 415 598 297 497 491 905 1011 765 515 798 402 600 560 452 535 799 414 275 441 439 leucine 16089 16753 16570 32729 25107 13128 20755 21149 10524 17303 20796 19940 22992 24572 36811 51535 23440 23243 28966 17975 lauric acid 5872 6771 3278 6490 7380 8760 5790 6238 5426 4813 5797 6238 7715 4221 5972 8575 4727 4442 4884 4717 lactic acid 11385 9473 26330 9149 10578 35998 54870 50682 59034 66165 7733 10022 5873 9834 11203 11469 48711 64489 60740 66468 itaconic acid 7051 7374 383326 10880 7442 573163 535451 586194 560322 544441 8942 10484 12127 5377 8047 7771 447792 442052 446994 417737 isothreonic acid 366 332 801 432 351 1078 998 1267 1376 1281 364 459 374 348 346 358 889 826 737 678 isoleucine 34614 37829 44013 47218 44029 50851 72362 64061 67203 64542 32162 32194 31879 32922 40056 48047 54198 61274 60054 60844 isoheptadecanoic acid NIST 1210 1481 848 1417 1532 1955 1269 1315 1143 1330 1241 1217 1601 906 1396 1921 1094 1037 1052 1202 inosine-5'-monophosphate 2557 2540 5681 1868 2042 5735 6002 5530 5810 6902 1196 1392 1704 2814 2804 2409 8781 5047 7784 6047 inosine 1807 2144 1293 7968 2106 1607 2684 3424 2922 3640 9551 6033 11763 1088 1723 2987 2454 3653 1843 1437 hypoxanthine 341 649 147 3057 851 98 119 277 45 58 2040 1384 2573 51 568 1834 168 135 210 224 hydroxylamine 26691 31019 18489 33328 25915 27768 7567 14570 46271 37759 39727 37441 21686 28362 9845 38037 14672 32238 14997 34818 hydroxycarbamate NIST 4621 5314 2944 4260 2911 5235 1079 1832 5569 4795 5266 4637 3807 5131 925 6524 1769 5240 2005 4646 homoserine 260 229 236 257 224 413 566 446 470 411 198 207 300 171 406 314 287 253 203 220 histidine 3160 4325 4049 5379 3814 4257 5479 4946 5983 4549 3463 2821 7118 3929 2564 4914 4956 5261 5036 4729 hexuronic acid 79 129 123 233 165 182 184 137 98 182 314 284 496 98 121 199 179 184 175 194 hexose-6-phosphate 69 150 163 120 147 136 186 189 152 237 113 202 115 101 86 168 208 221 174 237 hexonic acid 357 415 1181 568 430 2052 1541 1588 2167 1933 518 536 801 350 419 558 1385 1018 1188 1139 hexitol 1552 1496 956 1436 1749 1051 769 856 1151 906 1651 1728 2232 1479 1750 1630 934 1393 884 1174 heptadecanoic acid 9198 10505 6115 10139 11514 13788 9263 9564 8533 9222 9468 9514 11637 6709 10848 13638 8022 6995 8430 9040 guanosine 109 123 57 237 124 81 108 133 114 235 151 133 143 57 135 141 103 134 103 112 glycyl tyrosine 457 603 219 1168 776 188 261 538 393 555 455 457 1065 95 401 1037 494 443 449 354 glycolic acid 179 249 118 226 251 148 100 103 234 165 243 313 168 96 191 192 188 127 222 283 glycine 26195 27265 30635 32114 32314 25846 42812 31749 30571 33744 25383 28338 25269 34279 40926 36768 37365 30695 34411 31429 glycerol-alpha-phosphate 12473 9284 10191 16632 13593 10504 9346 9067 9019 12216 14242 15280 13536 8915 12866 13659 11910 13831 10011 13917 glyceric acid 225 476 170 435 582 436 465 347 272 313 115 154 140 169 157 473 154 130 124 161 glutathione 10353 9634 9263 10648 10238 27496 14139 21438 23828 31266 13078 13831 12104 24778 9286 8591 12450 15994 15382 18241 glutamic acid 158613 144745 64398 163893 169698 175662 152681 164896 189701 195437 160046 181995 176132 159283 155785 164221 71687 72057 78285 72009 glutamine 552 732 1019 787 802 913 2351 1303 1339 929 381 414 756 420 744 1274 1388 981 1046 561 glucose-6-phosphate 325 551 946 211 140 463 2367 2214 1680 1763 102 114 457 133 222 377 1295 1567 1264 1383 glucose-1-phosphate 2516 2497 1459 2606 2949 5900 4702 4751 5637 4999 2383 2290 3315 2651 2463 2434 2521 2132 2414 2236 glucose 37138 41876 20514 49401 49491 40450 64024 52751 45777 35325 25009 24259 29068 147257 32448 62141 21809 29253 33748 30357 galactose 242 311 236 321 298 114 420 409 272 289 311 327 302 301 126 367 261 301 356 348 galactinol 210 286 243 150 216 378 450 371 272 411 177 210 211 171 233 256 328 299 310 321 fumaric acid 4067 4171 6055 4260 3598 6020 5874 6806 7271 7652 2721 3647 3716 4832 3295 4666 5173 4696 5421 5338 fructose-6-phosphate 341 383 1242 336 500 2065 1804 2291 2607 3075 270 327 265 224 260 236 1679 1453 1474 1773 fructose-1,6-bisphosphate 152 182 190 159 224 1731 2530 1848 1498 3349 84 119 93 107 121 204 145 171 295 613 fructose-1-phosphate 69 86 302 134 153 643 696 496 422 944 314 202 100 114 379 97 411 437 342 442 fructose 849 1081 1880 1166 1079 2557 2886 2816 2841 2293 781 730 771 759 775 1344 2134 2337 2333 2297 ethanolamine 9551 8438 17016 11760 9892 14098 14536 14591 24948 21441 11076 10498 11759 8850 7893 9993 14075 16069 13336 18110 erythritol 1111 763 888 871 760 1314 1099 1500 1485 1163 883 1071 1151 728 820 934 935 1053 789 900 dodecanol 248 330 185 318 342 320 272 281 283 282 282 301 260 135 310 424 223 172 252 217 dehydroabietic acid 729 949 496 782 914 817 743 708 683 834 656 688 767 475 992 1018 566 513 612 639 cytosin 262 349 203 233 366 235 378 431 354 633 270 344 293 261 245 355 271 36 333 313 cytidine-5-monophosphate 465 483 430 516 695 708 424 417 482 572 472 600 628 466 740 661 678 538 571 663 cytidine 373 387 310 274 286 337 445 368 265 350 96 341 379 258 325 444 439 281 413 270 cystine 831 1308 3160 1583 1129 2785 3169 3338 4580 2420 1015 964 1691 702 839 1889 4586 3950 3224 2891 cysteine-glycine 996 1382 2630 1225 835 1446 3653 1759 2750 1769 1230 1331 2420 5357 3039 3345 1399 1511 1626 626 cysteine 16825 18254 31340 19001 18282 34838 38210 38186 31245 24732 13314 10650 20716 14875 22561 24077 39826 33915 38026 28309 creatinine 32160 26994 37255 25634 27803 84672 70904 73610 59298 69235 28470 30736 37550 24600 35279 32507 53020 43520 44516 41772 citrulline 426 558 1574 549 506 485 461 526 531 563 457 427 603 346 370 647 2341 2586 1860 2433 citric acid 18737 18320 231640 18204 18370 34607 26931 30556 34351 28958 22859 25334 31818 21756 20124 20724 275498 261097 246906 294676 cholesterol 31011 3610 1514 3962 3000 3088 4795 3054 3374 3702 3474 5736 2569 1098 3002 4042 1998 2154 2935 2869 caprylic acid 3298 3972 2158 4583 3875 3331 2953 3234 3189 3259 3731 3578 2716 2383 3056 4624 2491 2636 2899 3342 capric acid 611 609 326 602 640 637 494 566 496 484 470 483 420 319 526 716 447 328 459 559 beta-sitosterol 1069 1257 670 1195 1278 1078 1648 1086 790 1336 1079 1242 764 844 1569 1570 985 709 964 1120 beta-glycerolphosphate 142 211 104 238 103 165 123 102 126 25 142 133 96 80 116 218 137 132 106 137 beta-alanine 5588 3812 5098 3885 3803 7228 10086 6928 9835 7929 4442 4726 4770 4270 4954 3656 5115 6183 5497 4699 benzoic acid 3982 4138 2276 5081 4065 3389 845 3887 2101 3901 3840 4000 2815 2575 3196 5198 2726 2581 3015 3925 behenic acid 816 523 764 968 1048 1218 1718 1471 706 957 700 650 1424 662 1506 1373 1296 915 1136 850 azelaic acid 43 189 74 178 218 49 132 138 95 145 107 92 125 70 135 275 96 113 102 127 aspartic acid 169147 139590 89926 137639 175729 83403 75194 89105 76958 70680 159441 157445 184425 187701 216797 181814 107085 90625 95775 85547 aspartate minor 51960 56366 12311 60119 34437 22020 13542 13411 20397 21109 69969 87338 69549 37342 10754 47086 17011 21206 17048 25844 asparagine 921 1095 984 1418 1206 1080 1068 1258 1209 1233 930 923 1822 884 1141 1925 1294 985 938 862 arachidic acid 2137 6519 4591 6380 6362 7578 8956 6526 3163 2182 6539 7444 8102 5365 6920 8245 5998 5858 6287 6653 arabitol 369 484 75 426 371 625 945 632 462 657 370 498 493 364 443 699 348 254 389 358 aminomalonate 1675 1199 1316 1530 1080 1488 528 1155 1489 1700 1279 1423 1478 1375 386 1363 1110 1604 1115 1599 alpha-ketoglutarate 485 473 83 406 401 521 413 434 546 462 234 219 237 345 487 597 124 75 108 65 allantoic acid 344 373 362 384 378 457 518 451 613 426 396 315 488 259 365 352 599 473 498 415 alanine-alanine 3690 6913 1096 15732 6205 1405 1777 3562 3048 4025 9189 9025 21819 4940 4139 10970 4954 5333 3419 2452 alanine 23696 36087 22624 32686 35335 29003 64857 35518 34506 25310 16228 22473 36537 49668 57540 53392 31268 46441 46881 15029 adrenaline 450 736 339 1354 635 439 492 569 500 415 1166 1121 2670 554 461 1024 664 714 524 473 adenosine-5-monophosphate 55863 60180 32096 43680 47239 32029 52471 27130 20192 24272 32917 23297 50855 23181 62828 69384 47468 27069 31742 25798 adenosine 148 214 121 178 324 110 117 470 126 213 161 184 137 152 253 405 132 297 282 122 adenine 1071 1031 796 763 963 1346 1112 1118 1733 1511 652 544 778 1111 855 947 1128 854 1024 885 aconitic acid 85 131 562 132 228 151 179 155 156 172 114 87 102 93 145 99 643 630 522 617 6-deoxyglucose 104 152 220 148 155 284 236 253 285 251 98 152 255 185 189 243 217 253 124 161 5'-deoxy-5'-methylthioadenosine 669 725 480 726 575 764 869 786 761 973 525 806 792 491 659 755 709 582 667 643 5-methoxytryptamine 360 430 299 530 546 385 177 421 688 627 364 386 433 210 258 639 238 437 305 397 3,6-anhydro-D-galactose 269 264 150 470 323 229 306 328 236 197 481 558 638 448 209 308 191 273 197 239 3-phosphoglycerate 452 933 106 1123 2089 393 649 378 220 261 138 119 114 63 168 1338 185 238 206 187 2-ketoadipic acid 1111 1225 668 1388 1379 1108 908 1130 1033 1727 1061 1407 1013 765 953 1905 846 780 1107 969 2-hydroxyvaleric acid 3791 4465 2576 3995 3757 4163 925 3920 3275 3750 3782 3615 3859 3407 4368 5753 3146 2922 2882 3672 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 759 966 548 851 936 969 798 1013 749 561 770 337 849 552 792 1167 696 628 705 769 2-hydroxyglutaric acid 702 728 877 777 506 1524 1476 1414 1852 1748 779 773 873 667 704 835 915 1065 724 813 1-monostearin 196 131 24 250 188 130 243 198 168 265 203 54 157 181 208 259 161 182 104 255 1-methylgalactose NIST 1070 1842 416 3643 1542 451 611 1035 775 920 2438 1913 4926 1211 974 2799 1129 1119 872 604 2,5-dihydroxypyrazine NIST 3938 2964 4737 3013 1759 5023 3671 2658 3268 4322 3687 5592 4604 3284 3476 3962 4646 5013 3511 5396 metabolite_name retention index quantified m/z KEGG PubChem InChI Key Binbase id m_spectrum xylulose NIST 553450 173 C00312 439205 LQXVFWRQNMEDEE-PYHARJCCSA-N 31632 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 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131:344.0 133:894.0 134:104.0 135:66.0 137:49.0 142:48.0 143:43.0 144:51.0 145:65.0 147:2699.0 148:283.0 149:250.0 151:31.0 155:21.0 158:31.0 160:567.0 161:97.0 163:88.0 165:32.0 167:13.0 168:66.0 169:21.0 170:22.0 172:28.0 174:40.0 175:84.0 177:32.0 186:30.0 189:592.0 190:92.0 191:136.0 192:37.0 204:193.0 205:153.0 206:45.0 216:30.0 217:2261.0 218:416.0 219:145.0 221:41.0 232:19.0 233:86.0 234:53.0 259:39.0 262:45.0 263:19.0 277:127.0 278:31.0 280:13.0 306:12.0 307:531.0 308:161.0 309:44.0 319:27.0 320:22.0 322:17.0 323:30.0 333:14.0 339:12.0 343:39.0 345:16.0 360:15.0 367:17.0 368:19.0 378:21.0 383:16.0 387:17.0 389:16.0 396:18.0 411:17.0 430:14.0 432:13.0 477:18.0 487:15.0 488:20.0 490:30.0 497:21.0 xylitol 567437 217 C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 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85:106.0 86:1644.0 87:360.0 90:37.0 91:47.0 93:72.0 97:52.0 98:91.0 99:275.0 100:967.0 101:186.0 102:150.0 103:37.0 109:33.0 112:104.0 113:119.0 114:216.0 115:58.0 116:210.0 117:183.0 120:49.0 122:31.0 124:24.0 126:119.0 129:53.0 130:512.0 131:209.0 132:150.0 133:84.0 136:45.0 138:29.0 139:37.0 142:233.0 143:70.0 144:75.0 146:99.0 149:45.0 151:30.0 152:18.0 154:31.0 156:39.0 158:99.0 159:27.0 160:62.0 161:42.0 164:30.0 168:34.0 170:51.0 172:352.0 174:6578.0 175:890.0 176:445.0 181:26.0 185:11.0 187:84.0 197:19.0 200:334.0 208:41.0 214:411.0 215:45.0 220:34.0 224:46.0 231:24.0 241:41.0 242:28.0 245:28.0 247:13.0 260:37.0 263:31.0 267:37.0 275:24.0 279:19.0 280:30.0 281:41.0 284:28.0 287:26.0 291:31.0 292:29.0 293:44.0 301:33.0 306:26.0 309:23.0 313:23.0 314:14.0 321:37.0 324:23.0 325:24.0 326:17.0 327:26.0 328:17.0 329:39.0 330:43.0 331:19.0 336:24.0 337:16.0 338:40.0 342:49.0 347:22.0 348:23.0 350:41.0 352:35.0 356:32.0 361:56.0 363:44.0 365:24.0 367:10.0 368:52.0 369:32.0 371:25.0 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395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 N-acetyl-D-galactosamine 723255 202 110343 85:627.0 86:261.0 87:21356.0 88:1373.0 89:5326.0 90:130.0 91:161.0 95:237.0 96:68.0 97:1088.0 98:343.0 99:1634.0 100:2143.0 101:1471.0 102:1075.0 103:9375.0 104:938.0 105:1028.0 107:87.0 108:134.0 109:278.0 111:454.0 112:509.0 113:954.0 114:629.0 115:703.0 116:3570.0 117:10573.0 118:1265.0 119:647.0 120:158.0 122:136.0 123:291.0 124:123.0 125:136.0 126:277.0 127:331.0 128:962.0 129:16447.0 130:3216.0 131:3281.0 132:1286.0 133:6166.0 134:438.0 135:149.0 137:248.0 138:58.0 140:42.0 141:1434.0 142:316.0 143:1702.0 144:1107.0 145:329.0 146:190.0 147:18808.0 148:3552.0 149:2323.0 150:140.0 153:893.0 154:952.0 155:488.0 157:4243.0 158:2100.0 159:570.0 161:55.0 162:41.0 163:384.0 165:121.0 166:88.0 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150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 methyltetrahydrophenanthrenone NIST 594337 197 53724 85:8541.0 86:1238.0 87:808.0 88:507.0 89:879.0 90:648.0 93:548.0 94:233.0 96:629.0 97:718.0 98:998.0 99:2871.0 100:560.0 102:137.0 106:192.0 107:62.0 108:92.0 109:683.0 110:1339.0 111:1505.0 112:902.0 114:152.0 115:3180.0 122:27.0 123:198.0 125:1630.0 126:835.0 127:2052.0 128:1228.0 139:1520.0 141:3382.0 142:167.0 144:159.0 150:349.0 151:1219.0 152:3872.0 153:6909.0 154:1794.0 155:9422.0 156:1308.0 157:114.0 158:40.0 161:19.0 162:71.0 163:397.0 164:354.0 165:1860.0 166:605.0 167:2094.0 169:1033.0 171:150.0 178:520.0 179:525.0 180:138.0 181:629.0 182:367.0 184:70.0 189:44.0 193:215.0 194:14.0 197:13342.0 198:1998.0 199:191.0 206:60.0 212:4571.0 213:882.0 216:25.0 220:31.0 221:41.0 222:6.0 224:23.0 225:146.0 231:10.0 232:1.0 236:2.0 250:13.0 253:258.0 260:26.0 261:11.0 264:28.0 265:25.0 270:18.0 273:9.0 274:1.0 276:2.0 277:23.0 278:4.0 281:37.0 289:5.0 290:15.0 291:10.0 297:33.0 309:8.0 311:19.0 323:21.0 325:2.0 326:9.0 331:17.0 333:10.0 334:13.0 335:4.0 339:11.0 344:7.0 353:12.0 354:5.0 362:14.0 363:1.0 364:5.0 366:12.0 367:22.0 368:5.0 376:11.0 379:10.0 381:17.0 382:5.0 384:5.0 385:4.0 392:7.0 394:8.0 395:10.0 399:17.0 400:6.0 404:14.0 405:16.0 406:2.0 408:5.0 409:15.0 410:5.0 411:12.0 413:3.0 414:18.0 415:4.0 417:18.0 418:4.0 419:7.0 424:17.0 425:6.0 427:26.0 428:19.0 431:37.0 433:18.0 435:13.0 437:19.0 439:22.0 440:13.0 441:8.0 442:5.0 448:24.0 449:8.0 450:15.0 451:15.0 455:15.0 457:19.0 458:24.0 462:7.0 463:19.0 464:22.0 465:16.0 466:7.0 468:4.0 469:22.0 470:18.0 471:17.0 472:16.0 473:13.0 475:6.0 477:23.0 478:18.0 479:19.0 480:5.0 481:4.0 482:21.0 485:15.0 491:5.0 494:1.0 495:20.0 497:14.0 500:16.0 methyl O-D-galactopyranoside 630836 204 C03619 94214 HOVAGTYPODGVJG-VOQCIKJUSA-N 14758 85:74.0 86:12.0 87:134.0 88:68.0 89:1655.0 90:104.0 91:27.0 95:3.0 96:6.0 97:2.0 98:9.0 99:77.0 100:29.0 101:396.0 102:59.0 103:3447.0 104:316.0 105:190.0 106:20.0 109:22.0 110:4.0 111:63.0 112:10.0 113:65.0 114:78.0 115:69.0 116:268.0 117:709.0 118:65.0 119:148.0 121:10.0 125:7.0 126:38.0 127:54.0 128:13.0 129:1102.0 130:73.0 131:445.0 132:68.0 133:2743.0 134:271.0 135:128.0 136:16.0 138:1.0 139:3.0 140:2.0 141:31.0 142:44.0 143:250.0 144:43.0 145:40.0 146:60.0 147:2292.0 148:294.0 149:251.0 150:3.0 151:9.0 152:8.0 153:11.0 154:2.0 155:75.0 156:12.0 157:7.0 158:8.0 159:76.0 161:7.0 163:84.0 164:1.0 165:4.0 169:100.0 170:28.0 171:21.0 172:77.0 175:35.0 177:32.0 180:3.0 182:6.0 183:20.0 185:24.0 186:5.0 187:32.0 188:12.0 189:682.0 190:162.0 191:296.0 192:45.0 193:14.0 194:1.0 195:3.0 196:7.0 197:11.0 198:12.0 200:4.0 201:55.0 202:17.0 203:112.0 204:6218.0 205:1446.0 206:545.0 207:111.0 208:8.0 210:1.0 211:5.0 212:4.0 213:13.0 214:15.0 215:23.0 216:12.0 217:2423.0 218:490.0 219:195.0 220:20.0 221:30.0 222:16.0 223:4.0 224:2.0 225:5.0 226:9.0 227:1.0 228:1.0 229:4.0 230:1.0 231:92.0 232:32.0 233:20.0 234:20.0 235:3.0 238:1.0 240:1.0 241:7.0 242:2.0 243:61.0 244:45.0 247:5.0 248:5.0 249:9.0 251:4.0 252:1.0 253:1.0 255:1.0 256:1.0 257:22.0 258:8.0 259:15.0 261:3.0 262:9.0 263:35.0 264:20.0 265:5.0 266:5.0 268:1.0 269:1.0 270:1.0 273:13.0 274:1.0 275:17.0 276:4.0 277:66.0 278:27.0 279:3.0 281:2.0 284:8.0 285:6.0 286:1.0 287:12.0 289:30.0 290:20.0 291:39.0 294:3.0 295:2.0 299:18.0 300:3.0 301:3.0 302:10.0 303:1.0 304:18.0 305:30.0 306:11.0 307:292.0 308:83.0 309:38.0 311:2.0 312:3.0 313:2.0 314:3.0 318:15.0 319:1.0 320:3.0 321:5.0 323:5.0 324:8.0 326:2.0 327:1.0 328:1.0 329:4.0 331:10.0 332:8.0 333:3.0 335:8.0 336:2.0 337:7.0 338:1.0 340:2.0 343:3.0 344:4.0 345:9.0 346:6.0 347:4.0 348:2.0 349:5.0 350:1.0 351:9.0 352:5.0 354:4.0 355:7.0 360:2.0 362:8.0 364:34.0 365:21.0 367:3.0 368:1.0 372:1.0 374:4.0 376:7.0 377:15.0 378:5.0 379:1.0 380:3.0 382:1.0 384:4.0 385:7.0 387:8.0 389:4.0 390:1.0 391:1.0 392:5.0 393:4.0 395:5.0 396:5.0 397:6.0 398:10.0 399:5.0 400:13.0 401:4.0 402:2.0 403:3.0 404:8.0 405:7.0 406:5.0 408:5.0 409:2.0 411:5.0 414:2.0 416:5.0 418:2.0 420:9.0 422:1.0 425:1.0 427:4.0 428:1.0 429:3.0 432:5.0 435:1.0 437:2.0 439:1.0 440:2.0 441:1.0 442:7.0 443:3.0 448:1.0 450:4.0 453:3.0 454:5.0 455:1.0 456:5.0 460:8.0 461:1.0 463:2.0 465:10.0 467:1.0 470:3.0 471:1.0 472:11.0 473:8.0 474:9.0 475:9.0 480:5.0 481:9.0 482:5.0 487:4.0 488:5.0 489:1.0 493:9.0 494:7.0 496:11.0 497:1.0 498:2.0 500:3.0 methionine 483560 176 C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0 methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N 5393 91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0 mannose 645856 205 C00159 18950 WQZGKKKJIJFFOK-QTVWNMPRSA-N 70 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0 mannitol 663215 319 C00392 6251 FBPFZTCFMRRESA-KVTDHHQDSA-N 17883 85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0 maltose 954710 204 C00208 439186 GUBGYTABKSRVRQ-PICCSMPSSA-N 3272 85:65.0 86:12.0 87:178.0 89:646.0 90:60.0 94:54.0 99:52.0 100:39.0 101:228.0 102:47.0 103:3362.0 104:248.0 105:182.0 109:87.0 111:1.0 112:1.0 113:106.0 114:133.0 115:106.0 116:132.0 117:1609.0 118:51.0 119:22.0 129:2127.0 130:222.0 131:640.0 133:703.0 135:19.0 141:2.0 142:71.0 143:382.0 144:13.0 147:3812.0 148:592.0 149:293.0 150:21.0 155:171.0 156:13.0 157:317.0 158:75.0 159:7.0 160:454.0 161:121.0 163:127.0 169:1406.0 170:234.0 171:76.0 172:37.0 173:22.0 174:25.0 175:55.0 184:19.0 186:8.0 189:332.0 190:15.0 191:638.0 192:38.0 193:204.0 203:135.0 204:3781.0 205:1195.0 206:392.0 207:84.0 209:67.0 210:31.0 215:20.0 217:2232.0 218:524.0 219:220.0 220:29.0 221:126.0 222:8.0 229:138.0 230:68.0 231:232.0 232:16.0 233:63.0 234:2.0 235:15.0 243:423.0 244:102.0 245:101.0 247:20.0 251:17.0 255:10.0 257:18.0 259:20.0 268:17.0 269:4.0 271:539.0 272:81.0 273:80.0 274:12.0 281:86.0 282:5.0 300:4.0 305:71.0 307:26.0 319:383.0 320:87.0 322:6.0 327:34.0 331:92.0 332:62.0 360:8.0 361:2302.0 362:682.0 363:295.0 364:85.0 365:17.0 373:1.0 390:7.0 417:1.0 474:1.0 malic acid 463180 233 C00711 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N 1391 85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 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218 C00872 100714 JINBYESILADKFW-UHFFFAOYSA-N 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 alpha-ketoglutarate 507392 198 C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N 294 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 allantoic acid 723539 259 C00499 203 NUCLJNSWZCHRKL-UHFFFAOYSA-N 33396 85:931.0 86:1013.0 87:7234.0 88:654.0 89:2054.0 90:248.0 91:98.0 94:95.0 95:142.0 96:47.0 97:165.0 98:350.0 99:2261.0 100:9472.0 101:4215.0 102:1387.0 103:3977.0 104:351.0 105:449.0 106:56.0 109:108.0 110:221.0 111:282.0 112:276.0 113:1431.0 114:799.0 115:1382.0 116:3650.0 117:7368.0 118:901.0 119:366.0 122:34.0 123:97.0 125:50.0 126:90.0 127:333.0 128:446.0 129:6623.0 130:1981.0 131:2146.0 132:1641.0 133:2519.0 134:247.0 135:35.0 137:164.0 138:22.0 139:104.0 140:135.0 141:447.0 142:319.0 143:1187.0 144:559.0 145:184.0 146:285.0 147:11169.0 148:1893.0 149:1161.0 150:112.0 151:28.0 152:36.0 153:179.0 154:394.0 155:391.0 156:333.0 157:2287.0 158:1288.0 159:528.0 160:217.0 161:143.0 163:114.0 164:7.0 167:111.0 168:138.0 169:277.0 170:368.0 171:1786.0 172:903.0 173:3096.0 175:366.0 179:57.0 180:22.0 181:42.0 182:57.0 183:199.0 184:334.0 185:345.0 186:624.0 187:524.0 188:513.0 189:5826.0 190:1068.0 191:603.0 194:6.0 195:126.0 196:100.0 197:124.0 198:126.0 199:70.0 200:648.0 201:481.0 202:3435.0 203:653.0 204:733.0 205:3442.0 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401:158.0 402:25.0 403:10.0 415:2.0 416:1.0 417:20.0 420:3.0 429:12.0 473:16.0 alanine-alanine 523110 116 114683 86:4308.0 87:938.0 89:660.0 90:85.0 91:105.0 92:48.0 93:88.0 94:36.0 96:133.0 97:194.0 100:3903.0 101:1008.0 102:1184.0 103:1209.0 104:93.0 105:169.0 106:46.0 107:58.0 108:46.0 110:39.0 111:55.0 114:1266.0 116:90302.0 117:10500.0 118:8719.0 119:688.0 128:1227.0 129:2108.0 130:1543.0 132:128.0 133:262.0 134:42.0 135:72.0 137:33.0 141:9.0 143:370.0 144:409.0 146:171.0 150:55.0 153:40.0 157:764.0 159:273.0 161:60.0 162:59.0 163:34.0 164:71.0 170:105.0 174:532.0 175:87.0 177:49.0 178:41.0 179:57.0 180:42.0 182:43.0 187:60.0 188:117.0 189:63.0 190:80.0 191:73.0 192:49.0 194:22.0 195:34.0 204:219.0 205:195.0 206:45.0 207:40.0 210:39.0 213:39.0 214:25.0 215:24.0 216:22.0 222:18.0 228:77.0 231:66.0 233:35.0 234:74.0 235:47.0 239:44.0 240:32.0 242:50.0 246:104.0 250:19.0 251:29.0 262:30.0 263:43.0 269:35.0 271:73.0 272:88.0 281:29.0 282:30.0 283:60.0 284:31.0 285:39.0 286:50.0 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102:64.0 103:84.0 104:41.0 105:34.0 111:26.0 112:25.0 115:80.0 116:17223.0 117:1856.0 118:562.0 119:88.0 124:29.0 128:23.0 131:161.0 133:181.0 135:31.0 139:20.0 143:26.0 147:937.0 148:147.0 149:126.0 152:28.0 161:38.0 163:43.0 174:31.0 179:160.0 188:43.0 191:46.0 192:32.0 193:132.0 198:22.0 201:32.0 205:28.0 206:16.0 207:56.0 210:34.0 211:49.0 220:45.0 224:33.0 225:19.0 226:37.0 227:21.0 230:24.0 234:37.0 235:42.0 237:59.0 238:25.0 239:27.0 240:19.0 244:27.0 246:30.0 247:16.0 250:27.0 251:108.0 262:26.0 265:36.0 267:43.0 268:51.0 269:45.0 274:40.0 281:31.0 282:45.0 285:41.0 286:29.0 294:35.0 300:32.0 304:37.0 308:40.0 309:29.0 310:22.0 315:26.0 324:18.0 330:18.0 332:23.0 339:37.0 350:25.0 355:389.0 356:126.0 357:53.0 360:29.0 363:25.0 366:65.0 367:25.0 369:37.0 372:18.0 375:42.0 388:24.0 455:24.0 457:23.0 458:21.0 467:30.0 475:17.0 478:15.0 485:23.0 495:25.0 498:22.0 adenosine-5-monophosphate 1038688 169 C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N 1726 89:44.0 90:17.0 95:28.0 99:134.0 100:1.0 101:125.0 103:17.0 109:23.0 111:98.0 113:1.0 114:17.0 115:10.0 121:48.0 125:109.0 129:374.0 133:166.0 137:3.0 140:48.0 141:68.0 142:69.0 143:116.0 147:698.0 151:31.0 153:46.0 156:6.0 157:17.0 158:16.0 162:7.0 164:3.0 165:144.0 169:2803.0 170:341.0 171:190.0 178:12.0 181:16.0 184:73.0 189:15.0 192:650.0 193:195.0 195:98.0 197:2.0 206:112.0 207:185.0 208:286.0 209:86.0 210:40.0 211:347.0 212:12.0 215:24.0 222:15.0 225:66.0 227:15.0 229:16.0 230:892.0 231:110.0 232:55.0 235:7.0 236:357.0 243:333.0 244:132.0 246:14.0 248:4.0 249:14.0 253:31.0 257:7.0 258:346.0 259:77.0 260:7.0 264:39.0 265:12.0 267:2.0 278:20.0 279:34.0 280:80.0 299:403.0 300:107.0 302:14.0 306:21.0 315:1318.0 316:252.0 317:143.0 322:71.0 328:10.0 337:111.0 350:20.0 355:65.0 361:2.0 366:2.0 371:8.0 372:6.0 373:40.0 376:25.0 382:101.0 383:3.0 384:4.0 387:59.0 389:15.0 401:12.0 404:12.0 413:4.0 446:1.0 463:8.0 466:11.0 467:8.0 476:12.0 adenosine 918039 236 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N 290 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 adenine 646701 264 16805 85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 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351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 373:1150.0 374:470.0 375:244.0 376:94.0 377:44.0 378:97.0 379:40.0 380:31.0 381:48.0 382:16.0 383:75.0 384:171.0 385:121.0 386:1147.0 387:20424.0 388:7548.0 389:6077.0 390:1689.0 391:758.0 392:115.0 393:110.0 394:85.0 395:43.0 396:27.0 399:20.0 401:26.0 404:43.0 406:15.0 407:2.0 408:2.0 409:61.0 410:33.0 411:50.0 412:29.0 413:38.0 414:58.0 415:1391.0 416:599.0 417:279.0 418:57.0 419:17.0 424:26.0 425:44.0 426:41.0 427:47.0 428:20.0 429:68.0 430:69.0 431:1629.0 432:592.0 433:288.0 434:37.0 441:6.0 443:8.0 444:81.0 445:20.0 447:2.0 453:9.0 456:4.0 458:555.0 459:9535.0 460:3690.0 461:2087.0 462:484.0 463:153.0 464:20.0 475:3.0 477:9.0 481:9.0 485:5.0 491:5.0 496:10.0 499:13.0 2-ketoadipic acid 331841 100 FGSBNBBHOZHUBO-UHFFFAOYSA-N 106429 86:100.0 89:3200.0 90:80.0 91:164.0 96:632.0 97:157.0 98:88.0 99:519.0 100:3977.0 101:130.0 102:35.0 103:128.0 113:15.0 119:659.0 126:23.0 127:1733.0 128:221.0 130:144.0 131:88.0 135:18.0 142:11.0 145:19.0 147:308.0 148:58.0 152:11.0 156:9.0 163:14.0 164:20.0 168:16.0 169:15.0 183:18.0 185:15.0 202:9.0 208:17.0 214:22.0 217:65.0 218:28.0 230:12.0 231:37.0 233:26.0 244:18.0 251:16.0 252:18.0 254:7.0 255:20.0 256:21.0 264:23.0 266:28.0 267:27.0 274:22.0 275:21.0 285:18.0 286:16.0 296:11.0 298:16.0 302:14.0 303:11.0 320:18.0 322:11.0 329:6.0 330:18.0 332:21.0 336:9.0 344:25.0 352:18.0 361:15.0 362:24.0 367:31.0 373:16.0 379:21.0 380:14.0 381:21.0 384:13.0 392:6.0 401:25.0 410:8.0 411:15.0 412:20.0 425:10.0 437:15.0 455:16.0 458:11.0 459:30.0 480:13.0 2-hydroxyvaleric acid 309587 131 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 25922 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 493127 121 62821 92:7296.0 93:18612.0 94:2112.0 109:1051.0 120:2288.0 121:105237.0 122:13422.0 137:1363.0 138:27592.0 149:35355.0 150:4587.0 151:3263.0 165:1168.0 166:14358.0 167:1926.0 179:1198.0 180:554.0 182:393.0 193:965.0 194:18878.0 195:2730.0 196:401.0 197:781.0 198:281.0 220:247.0 256:723.0 266:129.0 284:240.0 302:53.0 324:16.0 329:21.0 336:12.0 338:145.0 339:19.0 352:23.0 353:445.0 354:152.0 367:7.0 383:8.0 394:2.0 398:6.0 444:5.0 466:5.0 474:10.0 2-hydroxyglutaric acid 508940 247 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N 64653 85:49170.0 94:4316.0 95:8610.0 96:411.0 99:3425.0 101:2531.0 107:138.0 108:287.0 109:460.0 112:3773.0 116:10630.0 117:5990.0 129:189957.0 130:27268.0 131:17646.0 133:14331.0 134:3025.0 135:3017.0 143:753.0 145:236.0 147:66751.0 148:9317.0 149:28512.0 150:3531.0 151:2259.0 157:51462.0 159:7840.0 161:1150.0 162:214.0 163:4874.0 165:462.0 169:1849.0 170:49.0 185:1987.0 186:1991.0 190:250.0 192:795.0 193:488.0 198:9190.0 202:448.0 203:38315.0 204:6641.0 205:3793.0 206:29.0 207:76.0 208:200.0 210:424.0 215:492.0 218:5078.0 221:2970.0 231:14079.0 232:3833.0 233:1120.0 234:362.0 235:14.0 237:425.0 243:2741.0 247:58275.0 248:13199.0 249:5293.0 250:838.0 259:820.0 260:353.0 261:126.0 263:79.0 265:325.0 267:608.0 269:464.0 274:239.0 277:5.0 279:155.0 280:47.0 281:2567.0 282:890.0 283:534.0 284:242.0 288:1037.0 289:1216.0 294:241.0 295:428.0 296:360.0 297:546.0 304:1210.0 305:844.0 317:80.0 318:9.0 320:9.0 321:1780.0 322:666.0 323:335.0 324:322.0 326:88.0 334:40.0 336:35.0 337:62.0 338:45.0 339:35.0 340:147.0 341:155.0 342:20.0 348:149.0 349:8238.0 350:2713.0 351:1218.0 352:229.0 355:345.0 356:144.0 357:7.0 358:40.0 364:14.0 365:17.0 367:36.0 369:32.0 370:318.0 371:6659.0 372:2457.0 373:837.0 374:339.0 377:11.0 382:13.0 383:5.0 385:125.0 386:1017.0 387:330.0 389:43.0 390:2.0 399:7.0 420:8.0 434:1.0 435:1.0 438:5.0 448:2.0 457:6.0 462:2.0 464:2.0 467:4.0 470:7.0 474:8.0 492:2.0 493:6.0 1-monostearin 959214 129 D01947 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N 648 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 1-methylgalactose NIST 664807 204 2108 HOVAGTYPODGVJG-UHFFFAOYSA-N 477 85:1337.0 86:428.0 87:1347.0 88:1090.0 89:3019.0 91:610.0 93:41.0 94:89.0 97:302.0 99:215.0 101:3717.0 102:1142.0 103:8622.0 104:351.0 105:563.0 106:96.0 107:54.0 112:185.0 113:798.0 114:291.0 115:498.0 116:2211.0 117:5393.0 118:627.0 119:1251.0 122:9.0 125:47.0 127:727.0 128:914.0 129:5558.0 130:1595.0 131:2661.0 132:304.0 133:5828.0 135:519.0 136:68.0 137:60.0 138:73.0 140:44.0 142:77.0 143:1349.0 144:307.0 145:516.0 147:18961.0 148:2906.0 149:879.0 150:120.0 157:1246.0 158:315.0 159:220.0 160:1109.0 162:49.0 163:58.0 164:31.0 167:12.0 168:40.0 169:784.0 171:165.0 172:76.0 173:424.0 174:318.0 175:754.0 176:186.0 177:279.0 178:50.0 179:92.0 180:42.0 183:214.0 185:132.0 186:93.0 187:107.0 188:63.0 189:3466.0 190:684.0 191:1935.0 192:233.0 195:33.0 197:73.0 198:45.0 199:66.0 202:185.0 203:1028.0 204:30883.0 205:6447.0 206:2372.0 208:85.0 211:104.0 212:11.0 215:105.0 216:43.0 217:6425.0 218:1100.0 220:168.0 221:218.0 222:71.0 223:47.0 226:36.0 227:34.0 228:88.0 229:120.0 230:164.0 231:773.0 232:111.0 233:95.0 234:48.0 235:70.0 240:40.0 241:20.0 243:281.0 244:54.0 246:28.0 247:115.0 248:58.0 249:54.0 251:29.0 253:14.0 254:226.0 255:74.0 257:49.0 260:30.0 261:122.0 262:29.0 263:27.0 265:47.0 271:91.0 274:28.0 275:29.0 279:28.0 280:26.0 286:24.0 290:66.0 291:194.0 294:22.0 300:20.0 301:102.0 305:182.0 312:21.0 316:38.0 317:316.0 318:102.0 319:297.0 320:82.0 331:39.0 332:40.0 336:19.0 338:21.0 342:21.0 345:82.0 346:50.0 349:19.0 360:22.0 361:42.0 366:16.0 368:19.0 369:17.0 378:18.0 379:14.0 380:21.0 385:19.0 389:20.0 391:106.0 394:18.0 395:26.0 396:19.0 397:18.0 402:17.0 410:21.0 412:20.0 420:14.0 421:12.0 423:18.0 426:13.0 429:19.0 434:34.0 439:16.0 441:27.0 442:21.0 444:18.0 453:21.0 456:14.0 466:15.0 471:18.0 477:13.0 480:21.0 491:15.0 495:12.0 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 2254 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0