metabolite_name IC1_22 IC2_23 IC3_24 IC4_25 IC5_26 IC6_27 IC7_28 IC8_29 IC9_30 IC10_31 IC11_32 IC12_33 IC13_34 IC14_35 IC15_36 IC16_37 IC17_38 IC18_39 IC19_40 IC20_41 IC21_42 IC22_43 IC23_44 IC24_45 IC25_46 IC26_47 IC27_48 IC28_49 IC29_50 IC30_51 IC31_52 IC32_53 IC33_54 IC34_55 IC35_56 IC36_57 IC37_58 IC38_59 IC39_60 IC40_61 IC41_62 IC42_63 IC43_64 (-)-Corey lactone diol 78268 278410 192450 99211 79414 120771 223788 1181219 123273 99609 250450 189568 141134 119856 131208 108620 950723 97232 134872 136689 89606 154626 71036 104858 102047 168434 109655 123691 140930 140592 252912 227169 133726 89503 143496 139051 130783 199449 106206 111221 90403 138413 72394 (-)-Myrtenal 427461 1166554 3028784 697935 143518 2208375 2233537 5052466 1414638 779603 2941079 5818097 9652174 4716574 1927997 1810446 2952822 1610146 2407434 2025459 985150 1350935 465790 5667773 672403 7922847 4352240 5913896 1225554 2091993 2398354 1376841 2282625 2008140 1460183 1195333 1096913 1882071 812159 1691909 1720845 4515894 2046700 (-)-N-Acetylneuraminic acid 41522 36027 43852 114019 32120 43933 358755 40238 53804 30561 46990 41398 34756 128127 (-)-Perillyl alcohol 663516 1582807 1051589 750355 644759 1240571 783667 641211 924130 785059 1125264 969033 658112 645191 254951 1204140 1315224 848496 1072802 701229 695145 6991634 842954 1003970 869841 440483 810534 627335 772017 547874 1056526 488303 761400 1423579 460145 759877 904776 430010 964177 577180 584623 614535 880721 (-)-Riboflavin 1164302 29115838 10274834 7580107 435550 7891827 8235132 12305192 1474602 7778778 8396209 20702286 10864023 18807742 8865481 2003944 12040924 6998044 4207044 13470529 8629313 7836199 959302 26925634 19728038 7105260 10598641 27231318 5175364 3056311 7926021 2345930 2317789 5721780 15374881 15403208 1984156 10972543 7983632 19480328 8106520 10037623 5532692 (-)-Sulforaphene 467956 8879389 5662679 767517 11431 1506298 1185470 4412694 219190 999081 3884827 7705121 8307014 20113320 5486704 976850 4386548 3240507 2248801 1457242 357356 1305757 469666 2370480 174225 1265045 2371357 2453942 651513 919434 1479843 1031406 362974 609152 2549624 840074 734153 572722 433310 1084823 1594112 1442422 919761 (.+/-.)-Camphor-10-sulfonic acid 196300 603835 535761 226510 126010 561038 1855292 804302 460934 248930 687847 436886 96161 2395483 629050 142590 306418 1130473 184367 185819 150031 251292 122571 545729 253244 1168013 442320 549016 549437 433182 567838 304928 126095 459110 316543 243017 166466 217116 286567 245419 78862 870045 1385000 (+)-.alpha.-Tocopherol 52745 625430 469473 149662 19748 237488 349547 265444 76344 109070 174554 188775 213052 285550 272131 137053 119812 88623 398453 131827 113147 302470 147997 235377 147434 151896 261119 318537 354200 701559 241478 202779 89660 661734 185174 106008 104781 212640 110319 34479 52576 356514 161113 (+)-Catechin 168278 112612 93703 99361 118973 135519 129182 151741 84672 123368 147468 102658 287266 67637 98420 91211 94734 112624 118218 139522 124794 119481 118532 125833 61839 109663 156944 127258 273319 131534 121152 80850 114478 243043 103114 126517 119593 134778 99190 131612 119041 126221 134540 (+)-Chlorpheniramine 144982944 140852128 12423480 145251424 142285840 10675880 15261752 12130928 8801760 19531160 13500576 9525936 11633456 19077120 13151040 16088144 14430128 143736448 7958944 13675040 21662224 18759600 147714720 11804848 12482880 12677440 9252064 141648272 149279712 14874424 14805088 13670320 9911072 14094576 19250920 137195776 11518072 18701944 11823616 139662208 15202664 146165232 11663040 (+)-Dihydrocervone 1322724 4547272 5176087 2060287 574605 1911960 5161292 5680022 4604646 2573469 6881270 6489548 8660488 7135022 8391298 2611660 6769596 2609868 4043270 3398084 3288563 4711162 1027709 7569516 2955226 10107294 5365472 7402379 2633758 3987938 2848662 2354284 2783740 5153445 4870796 2738682 2648457 3572833 1966103 1867075 2741801 5000634 3201470 (+)-Muscarine cation 218736 351660 225172 149368 1960718 282540 1851890 291427 220921 392663 1824836 270439 290619 1844451 1729755 393642 1676919 1745960 251776 300898 353211 306979 402157 1765944 1814241 309987 1771262 1853906 1737452 359717 386347 357763 1661427 1844478 1647631 343411 30488 31903 1731675 321618 139165 240714 232953 (+/-)-Cathinone 24548 17470 23220 18937 18790 44625 22084 54691 65845 29671 91481 135603 40323 105445 19074 46965 16230 21253 90784 96169 98645 84809 15644 26026 128549 41192 24050 18214 41207 29012 61251 29233 (2R)-3-Hydroxyisovaleroylcarnitine 339669 202619 414562 418356 47846 114602 346473 353526 324794 163716 531454 308160 956838 571755 341560 130376 350719 131683 52005 243809 46625 373160 61505 1442747 209997 893106 410920 484490 86571 79230 465988 485999 70749 398983 200606 220262 123009 403938 165906 305745 706377 122596 155822 (3-Carboxypropyl)trimethylammonium cation 2902145 6847532 11853380 3589051 1222529 5845389 8690445 7379538 7223535 3658711 12262796 11307883 12444939 26539840 29065232 4504864 10797923 6798254 15925636 4382038 5612123 9796105 2604195 9037341 5094353 28377784 14336239 11242891 6838027 11127030 3031976 5434258 5217504 7634354 11537196 4411614 4431018 4984870 2609866 6607310 4102075 16190337 4611449 (4-Aminobutyl)phosphonic acid 34772076 12233872 9102767 6250621 31329762 9556176 41901132 37722696 17070810 5153890 23961368 7673824 16013032 19846110 46078456 15438878 16987240 7816010 53381780 14068595 72399752 16847374 6212685 5706710 11059610 51429876 34949736 18968966 17123342 59593880 2489052 28296660 37125252 11982786 52606116 6025495 6864014 6712480 4419151 6509484 4205409 41027724 12594838 (R)-Butyrylcarnitine 413925 366121 407445 369619 111906 403752 191854 501097 436522 377550 352352 385511 712214 119060 426303 583210 389494 95889 378020 394902 391886 168548 144275 525207 454353 460305 292047 379827 270116 37736 211675 90007 356617 420581 290351 215041 552861 229080 690077 440196 165089 (S)-1'-Methylnicotinium cation 23834 18775 17026 18817 20230 18613 31429 15905 38245 22051 10727 16984 46539 10684 21524 22011 12964 18389 26201 17834 19800 17123 17687 15999 19792 15936 21128 20355 18809 16055 (S)-Mephenytoin 131784 953850 358408 346627 218979 897072 797839 1035229 227919 289631 3818218 222018 285050 150063 421591 397083 4012020 283951 1781484 1140538 917671 301612 1205162 1953064 362165 370407 1328186 1933435 440880 495116 7841232 379326 673273 100735 483659 431743 323231 289950 176253 4116284 58741 749641 286755 (S)-Perillic acid 1360623232 2006200192 2473842432 1647855232 750011520 1666788480 2196959232 2351142144 2218210048 1652099968 2658611712 2883424256 2780078592 2945787904 2864153344 1655388032 2701412096 2043686016 2200205824 1702584704 1878684544 2440311296 1212242816 2716142336 1719150208 2887776768 2356553728 3021483264 1938988416 1924626048 1868182528 1616632960 1655679872 2758781440 2112663168 1767080448 1636269824 1840546688 1520226816 1747077248 2024311680 2645451776 2037274368 .alpha.-Cyano-4-hydroxycinnamic acid 1032112 16060343 5929928 1084320 1448717 2289704 728352 771456 13946576 3232854 4129016 4465555 3128121 8831675 857810 2962139 10505067 29987708 10701573 10899590 1983404 8991885 2710044 6736078 964010 14924036 2019775 2307051 1410114 8901472 31474574 1101535 1772853 2609036 3602549 4455090 1794880 5486131 3039586 574827 14475548 3970897 2371190 .alpha.-L-Asp-L-Lys 59407 132223 174446 142366 9399 82473 143898 431761 1234526 60572 179571 130856 287861 143384 155023 103343 925570 168259 328207 307000 3411125 405990 40679 177269 83584 276561 4820456 396232 86301 87144 125590 50044 83906 146003 12161951 165476 240258 1330592 0 38366 4996471 148820 146236 .beta.-Carboline-1-propionic acid 53206 466344 38126 208269 47056 39564 72363 47313 40787 41223 49550 40857 119511 44952 41775 44635 55430 .beta.-Gentiobiose 209609 545458 598116 230549 82933 304548 514117 329799 585101 417513 379312 906264 734660 1199816 817400 328745 887785 374925 557878 459983 368032 464119 193440 554163 384362 1133394 842992 1458447 331257 339552 354670 265185 307359 969031 557434 308689 255270 442196 260979 273294 246163 844706 376875 .gamma.-L-Glu-.epsilon.-L-Lys 474140 648458 1577779 276524 133188 747749 1583135 1749264 156493 1069176 911805 708200 1278328 600522 2933999 576302 1588507 1643829 469086 1387933 886904 1145158 327872 906526 214361 3238964 1711951 937477 535353 649458 1864959 641514 876731 984413 764513 2132100 354740 844852 308963 767109 597241 1513297 1041517 1-(Benzo[d][1,3]dioxol-4-yl)-2-(ethylamino)propan-1-one 27111 41309 27248 1,2,3-Benzenetriol 74836 264994 145160 124551 240004 136056 240934 198574 320895 251844 165844 71984 101690 107664 166266 273038 261449 212626 125474 210582 194136 338585 252525 222068 113227 267787 147770 115521 155967 128789 202851 133190 215235 147062 164257 115311 252652 206165 111506 155935 142763 194407 300560 1,2-Diamino-2-methylpropane 264473 1074452 630303 504457 1200147 854840 612900 938382 1315237 426560 1904314 786144 470493 1280286 375381 919639 642040 69546 1016483 830986 654871 489175 355950 607711 419926 541944 1240720 467269 566388 426721 455234 488095 512601 1237745 479237 759091 1000748 596281 866632 1136097 883112 449022 1005236 1,2-Dimethylimidazole 954695 2026134 2053282 661562 536192 357421 1759066 1672645 4572378 690518 539849 273751 7699814 219360 5937676 641571 414980 942686 6694920 8529572 1567564 1729590 1360319 5516828 778429 3353968 2793151 3150735 1584979 4637310 1196956 3539034 4291545 661316 2909440 1873470 6414975 4474772 1097244 484773 363254 823232 3188260 1,3 Cyclohexanedione 77503 65350 86173 73934 60320 62092 486713 60961 50989 36578 283008 59483 77004 74984 86832 41740 101835 1,3-Benzodioxole-5-ethanamine, .alpha.-cyclopropyl-N-methyl- 185775 199629 384364 155363 100376 528487 316859 605166 349269 304091 259200 84421 261819 150861 244923 229170 138651 292280 273367 221205 171422 459139 268382 362951 306047 169591 159364 0 261108 187937 249143 371034 262441 489886 156566 281704 269853 179235 238362 348444 162006 160080 165191 1,7-Dimethyluric acid 1275082 2385066 2463986 1528848 711861 1531220 2388572 2736657 1522064 1671690 3147902 3120378 1869611 2848533 3005467 1769209 2793437 2488240 2485391 3212825 2086311 1979194 1151598 2324731 1932628 2990950 1717617 4383532 3078702 2538749 1809844 1757309 1642074 1885402 2071646 2243972 1591340 2740438 1488027 1607957 2350658 5026315 2310700 12-epi-Leukotriene B4 44767 109109 31983 145887 36090 53744 234591 332791 40240 432903 270703 303283 415862 690231 73146 190973 79047 83888 451727 41340 25210 31071 383424 39925 821655 652991 644762 37977 60473 86010 193235 46708 123963 87826 41805 43300 204415 103874 187877 389956 445875 392114 17(18)-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid 1751824 4875274 9207417 1507309 834173 4332271 7103434 6155130 5163844 6766434 8855884 19078818 12394955 13461417 39216696 3515891 11776357 4181975 3173593 4446944 5095796 4661238 1640609 10691009 6685228 13013290 7123652 9345246 2045272 3503098 8640227 2731600 2416682 11579002 4479290 7055654 2826262 3875800 1957303 2859207 4363996 3463539 6004327 17,20,21-Trihydroxypregn-1-ene-3,11-dione 13898 21477 15298 54149 17840 13528 19608 17845 35073 24817 21306 72061 27463 24364 16991 15451 20393 119167 27605 14636 21482 46598 24224 28258 29439 18242 34736 21643 15204 27027 24214 20320 25530 17048 16586 42363 45280 96623 17324 14279 1-Acetyl-3-piperidinamine 30251 141930 147412 46009 36091 401545 1153516 82960 517614 42799 115116 116248 205567 2619459 156505 91151 120247 38347 48693 47437 36944 177881 138206 39604 1032471 194706 120740 344945 103225 138714 104438 24198 265906 111260 106790 96212 37237 33567 103287 380279 417023 1-Aminocyclohexanecarboxylic acid 95627 140943 224809 94486 80197 151299 142692 110977 229875 112257 134266 143908 73242 208397 101773 170449 82731 133278 207664 85132 104232 100317 149983 158138 89050 76876 87862 111887 231305 138917 74944 54770 165706 117596 84889 145791 84607 109996 126651 83642 93615 117331 66171 1-Aminocyclopropanecarboxylic acid 112229 115093 98997 107727 71648 92165 86808 50794 117303 84054 79210 99194 72968 82538 64140 64160 75820 77923 72832 87578 55549 85559 59972 74428 75482 95469 91885 75485 81405 78042 91142 89825 123980 193111 74297 68070 66755 104442 74818 77593 121944 95527 80484 1-Hexadecylamine 713571 2658334 1156013056 235114 479144 852749 2129839 947122 721850048 2297866 554229 1415531 332885568 4744271 1803813 205877 5620675 260225 194356 553626 559500 72397920 2738698 937189 1810666 319957 2123968 161441 2264222 170168 9026297 1093964 523857792 669222 180336 6675929 513111168 538629 500989 4592200 2378619 267612 140725 1-Hexadecylpyridinium cation 1099594 4411996 5293632 2145242 531659 2692818 5594202 5952680 3445555 2197810 5396720 11283255 6774506 19769706 11531677 2046596 8994007 4026900 3740729 1506148 2742804 3355204 1167902 4707616 2688664 23956764 14017319 32485644 2646748 2150858 2621078 2138875 1646545 5366937 5213568 2562272 1439812 2499914 1586647 1570488 2214719 11727490 3130716 1H-Imidazole 46371 535522 956951 26158 232930 524726 217142 173521 295573 448387 108461 183589 178761 140798 119479 73982 306573 430004 485706 68604 750755 623159 74039 293237 223349 156280 106135 298183 272385 104692 46891 136174 478310 6671596 1208075 53836 217326 34753 150360 95749 431391 222040 1-Isonicotinoyl-4-piperidinylamine 32135 28595 60230 42166 29255 32169 33560 29391 30254 43783 40355 33936 21546 20990 40644 35876 25096 22602 33727 20356 32406 57050 42391 38968 37232 1-Methyladenosine 919321 5494620 1123939 1145660 306656 1768570 6559306 10038166 288238 2002260 7697776 1724496 1965232 6642800 4144711 539405 1993527 1834670 3842348 1856962 460224 7528802 634279 1004715 715767 211915 7341696 1707802 4225227 851223 1000714 2488127 1827364 443788 508166 3074316 865701 4628948 1123912 918873 1299128 6474178 1664404 1-Methylhistamine 4626410 9292190 19950114 5220758 2243686 10933303 4606596 25810692 8344686 15032848 15279546 12487658 30357716 20965350 19080966 8993833 34222272 13415530 13746829 14184076 8188342 15370068 2696042 18270270 7873108 16626335 20747336 24453724 6341625 3326229 8022052 8423279 10345336 10748137 13787760 8646277 5820039 15882653 10202820 9505794 11401643 12765575 11961235 1-Methyl-L-histidine 327766 861801 576054 527964 40382 1592585 157248 480386 1489328 399237 1158946 2096448 804717 1753115 265778 80333 711898 540539 894977 389051 403275 2145798 253900 935539 877617 307219 1200790 1618142 375625 834190 336958 2293478 257827 778267 610667 341173 98024 1113039 187073 2623501 3935183 955768 703596 1-Methylnicotinamide 5717210 48330548 32189964 9031359 2207876 11398702 25481502 29253266 8946588 15255695 41162320 21880164 30717158 47916280 40996940 13058136 12189635 13088657 21523464 6101876 9784466 21116550 8967448 28658670 18194920 15106294 36565500 45594164 26461296 31324186 17269100 14135160 13662230 44293328 18157558 14284813 13833004 18563500 21126142 6565234 4876902 45404780 17125720 1-Methylxanthine 63519 162950 136189 201842 22646 107588 410897 145645 181645 108159 697554 332011 404084 659032 407181 98234 343872 234910 231595 449103 159471 189821 174234 228508 173279 179918 1057618 113836 75536 81269 378446 101912 96930 366072 130046 110173 52933 236835 86696 204893 93092 134178 249248 1-Naphthaldehyde 926572 1428566 1201073 958396 655837 1516741 1243102 1456220 10188419 1140786 1576004 2320700 988003 1694957 1082422 1282853 1641241 1417817 1095894 1061078 1021308 1140108 907690 966410 667190 1758234 1346655 1146847 1183662 1290083 1491141 1169318 1179156 1064015 871846 1477521 1465983 1894266 1142180 1654932 1694562 1595414 1431525 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine 26131 55261 138998 118162 41782 28428 128943 30697 111789 875822 42195 28892 50186 113335 41347 32167 36584 36081 78225 48647 34348 125164 41908 48870 26555 35764 32477 256985 294525 1-Pentanone, 1-(3,4-dihydroxyphenyl)-2-(1-pyrrolidinyl)- 5946836 8146574 8439571 2750342 4270262 2002869 28652994 19642356 4266400 6158319 10089707 12087242 13052752 17143290 27800104 7046474 13428941 5354626 17804480 8982431 9827864 10289248 3523147 6957553 5488617 26025652 16029447 18862326 10118728 19294886 3095962 4379937 11509070 7746157 15435968 7096943 2726142 5197257 1568944 6224258 5579572 22708440 12184328 2,2',2''-Nitrilotriethanol 740086 565604 778121 696204 540108 535644 388121 621556 488535 404460 486798 650366 494660 574300 645243 674246 505702 816807 413560 483026 508647 922117 1393785 701434 483604 671162 421188 389897 574358 669117 329177 452100 631026 368012 537794 1108137 368444 652006 689015 358314 307959 505297 511101 2,2-Bis(hydroxymethyl)-3-quinuclidinone 191900 224240 452546 181810 307008 274576 181025 269533 1216456 1130246 292666 302449 231771 256414 217011 262764 267805 182739 212123 309528 230196 203725 1181815 215474 187741 205383 278565 224800 400124 1134281 291599 223638 314637 254896 278797 271419 281585 334850 213908 338506 239752 244223 236260 2,3-Dideoxycytidine 13825 13343 2,4-Pyrimidinediamine, 5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]- 2250428 5472306 932689 392473 180467 418797 1240582 1558836 322657 1069110 3871964 799344 1324420 5553940 1212473 689436 1414934 871324 1743609 671812 599812 6342815 764124 882050 474311 1139101 1828397 1507617 1159876 1106348 1061206 2822773 781616 870394 700194 2114679 225008 4176081 966016 796111 466065 2673311 1143332 2,6-Diaminopimelic acid 870215 1227904 583995 1001125 530790 814873 765025 643397 583874 933716 931832 1436727 1380105 1474120 1016271 444054 1069026 588334 1376794 574418 1385925 690215 801176 943490 1297245 1034678 518781 843916 590150 1322260 917397 760250 480602 728092 810968 435085 1029032 556151 1143519 544403 782630 698412 1094642 2-[(2,6-Dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium cation 575301 46932 116875 2-[(4-Aminobenzoyl)amino]acetic acid 111816 1204230 766608 134951 18710 401213 299797 520921 439975 106501 356421 3686475 535729 3054872 1546151 391458 620854 163466 497616 250482 639400 66427 80783 1281647 197756 2566185 1817514 2769094 297124 404868 112027 145766 443050 570389 1133478 375082 276077 455947 315849 144746 80187 1828000 335458 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose 1529458 12619242 1025704 6171088 3499671 623010 1668261 8694710 76227960 881766 29195644 1294187 27831790 1574057 312795 1100261 82703800 21315682 2704983 3060551 14908542 11231990 9635634 65499900 1453733 20623138 494820 21468386 64466484 8608936 2139577 15624557 22939310 4964496 2992928 918871 2403227 1378398 3022545 45916056 9828162 73669352 6353747 2-Acetyl-3-methylpyrazine 32786 32383 2-Acetylpyrazine 200134 585518 1223739 205560 155407 520435 721716 528108 684220 339341 930275 1271767 1387398 1730997 1636646 298302 1276740 549403 294850 543061 438979 705561 156109 623334 589909 1129587 775366 813054 254312 277793 445710 471646 689643 787096 638787 372018 298372 312385 302744 338657 596793 398909 526566 2-Acetylpyrrole 1598107 1844043 1178793 4049188 359263 380880 2347122 1578532 0 1504800 1626010 0 1423387 1061992 995021 1148361 894534 859952 909029 2142963 641946 856058 1933448 3043922 1590967 867624 582021 792627 1069029 731547 2055815 588094 404756 508754 828199 2053275 753180 4272762 3388519 1834794 6130034 804014 2132960 2-Amino-4-methylphenol 398980 749701 528356 644748 1275775 1536573 918126 576289 507261 530777 1726823 1430951 752492 869938 809603 1071913 1325567 766154 1331400 995841 425023 597203 375003 642560 380272 1798365 577110 1316903 1674262 648600 634880 927265 1800458 1771056 851313 382782 513493 743194 1115856 1140495 592533 1214619 679168 2-Aminoadipic acid 69420 78097 134118 69384 41964 84047 88301 67170 148142 84193 96425 162625 62596 83373 102635 101837 52671 138709 101297 92020 79586 56153 75770 67171 76176 146124 122511 96661 119279 54465 106072 78317 133041 176831 125862 74786 95528 88036 114983 94948 106128 149376 100691 2-Aminopyridine 1053570 8140304 3847167 2588708 256357 3666478 2112984 11877086 920749 4169292 10283519 28935088 11313948 6779143 2488213 4972193 3381226 10762502 3814945 2745907 1486208 988599 1375868 6079332 3486841 908239 4006882 2290018 6564478 5911410 2971674 9546035 1734777 3170482 1379745 2090970 5822073 19377564 2664064 3039384 468873 6820916 702868 2-Aminoquinolin-4-ol 669609 1759148 1171704 537307 93725 235906 1198387 1368171 609462 1047371 2303736 1155538 3013748 2005647 2286662 162305 1342786 467220 317635 899794 263109 2329434 229616 4985378 1078850 2965006 1102049 551239 455463 60555 658370 80143 372989 889299 1625055 414260 354812 531490 689687 577806 461632 619337 995237 2'-Deoxyadenosine 1047974 756411 790500 367209 35003 521106 533923 4708026 7671046 3588869 333300 373545 2193414 1251679 4263644 157273 1261076 148559 1484376 2019880 454742 4123936 259323 2348225 1352350 21010378 500088 17386000 3491897 413006 353083 120426 5138152 1043918 3888616 401597 319645 714044 10528679 111171 2560731 22753764 8883650 2'-Deoxycytidine 9363597 13586135 18001732 12604712 1702804 5827804 15650241 20274280 22808260 10179094 20566956 60697832 25609500 36432172 43945288 13895926 31887462 19651554 9970161 12294858 6221062 17596456 8360392 31050902 13403137 26421188 25405976 23956456 10559491 14947179 27835130 17265330 10397245 21043216 12367774 23281654 17143890 15265873 12089275 14167776 20274724 19237732 18966010 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- 49055468 164209856 16860990 10266203 15567296 7307206 88621264 39809268 6007532 9426444 109904056 7158184 30235194 24426942 36489688 16244568 25566910 36980796 31509226 6514710 13654472 37342400 14127690 39957180 7989744 4209360 38929692 19676098 29063640 8192270 34963892 108863784 5649180 4523992 4034514 79305176 6216352 154026800 7756736 28831634 2774746 106328840 17996964 2-Hydroxy-3-methoxybenzyl alcohol 148684 145136 181662 160940 147261 118560 125991 126518 129433 150229 213679 237973 195740 137875 150672 163710 376687 174468 215229 117554 153400 114517 159001 154237 172685 178560 396482 76819 165905 166625 205918 95158 222830 399003 144881 97042 183368 158647 126647 250415 210348 138681 358562 2'-Hydroxy-6'-methoxyacetophenone 167586 148901 216715 179400 93029 128481 225288 381124 367277 91913 154807 268250 162600 216781 215212 234118 223007 228266 234160 140089 148325 304878 86774 281777 160656 235705 227421 243670 137767 97632 166271 323398 262302 189100 174443 200682 108760 234799 169100 102981 242811 232870 172352 2-Hydroxyatrazine 25336834 34800136 59483812 28167892 16544816 14611191 62541676 64472748 40005480 34659316 279072352 27747878 156580112 61670644 18975486 30201228 137110512 43042948 29530984 37455052 36645484 33933252 12838789 160641104 39646968 97923784 55238756 65537940 24754306 33841360 17020404 11185078 17856636 33712748 49202828 17529444 64923312 21700306 22274250 24767766 94324832 17484756 91523448 2-Hydroxyhippuric acid 26308 36104 35319 44418 56331 31120 160901 108612 29893 353624 303593 172330 314423 473210 55071 391033 14418 183742 46914 65424 28842 384643 19043 423418 434013 543252 19885 34839 181093 194775 76769 62078 63938 30513 129629 51696 105990 194601 264725 162130 2-Imino-4-methylpiperidine 4276974 3955910 3753127 4251798 2358626 1417417 2538695 1408803 967645 4347920 2091635 375523 3692189 1687721 2123488 3188220 3558417 435964 5375428 1342439 4470148 1966996 2767075 1235577 6120461 3111229 1570938 2579621 2716664 5099008 4332740 2196912 3812958 3640006 7695368 4613862 3833596 1844495 4905346 3214607 3244074 3153166 3939774 2-Methyl-4-nitroaniline 142576 526755 808852 198180 0 1692174 302153 1200768 2345421 655848 3469629 0 17645002 1935496 2749269 198462 952369 1610647 6354326 1764780 861017 19579412 203575 2431251 120643 626481 686649 824638 263891 6606302 463813 434767 395556 1068949 499662 536616 465356 2152161 148721 497659 343737 1498926 447885 2-Methylbenzamide oxime 263482 998862 999065 730999 249821 1929540 837249 1092488 2642541 553380 1090690 3599984 734112 2798225 1831886 920440 865456 570409 5303942 1319884 351295 1865974 1498731 805584 1098366 1866477 2113576 1106246 741070 692931 2079442 357003 2114202 2062479 1562220 778020 662491 438867 286925 182699 3490587 2982988 1832945 2'-O-Methylcytidine 241210 257659 1044204 282156 126099 1090058 347182 124016 247348 145463 268618 276334 257590 144974 187799 149924 263137 258305 217177 191313 254316 1034046 201864 260912 129011 295681 250113 227720 254947 206370 229274 207760 185572 187661 215020 239243 290818 197510 226007 292958 254796 348910 292935 2-Phenylacetamide 303388 582465 2511343 447868 42155 393048 489546 1093102 2772740 930774 2505937 1022754 2600771 1938260 1002423 847703 3636879 1280551 1024074 1823769 704201 607066 88009 2703900 605282 2402876 1863998 1217041 152695 331733 582123 186505 378266 555666 1486689 890505 1605687 1004087 299062 318777 800518 283280 757257 2-Pyridone 16295 97109 333237 16060 67608 14432 95110 36993 95988 29346 28090 13580 30138 29471 20929 27008 20591 22811 28259 24307 247344 53684 27274 30050 91482 19459 22918 2-Pyridylacetic acid 709809 2560616 314279 337896 645241 155399 698551 483663 804575 310402 1062423 401919 404112 546241 685246 239542 516502 401475 551548 742972 330851 546180 619238 1044107 187632 399125 1245064 177189 400055 435807 1148516 96467 272484 480505 395666 994372 101107 4348962 735207 222577 325790 1104218 319727 3,3-Dimethylacrylic acid 430343 327419 1915042 513017 1213045 384233 534125 453767 992418 2087491 878977 2040020 762704 423305 1567233 2091269 455942 479130 2088297 507540 435808 543726 442468 1392963 271795 521711 826841 640903 826230 901484 1555191 1631494 2196211 368124 1933589 2238779 2226449 701519 365166 450316 384616 522251 507393 3,4,2',4',6'-Pentamethoxychalcone 590074 712339 572986 3534841 715801 584414 806403 550692 3454614 639781 518006 390973 3447156 690910 674982 584573 596761 594561 555846 527827 3340045 757661 496971 709685 3270339 3267002 481920 544967 343181 576667 517996 451129 3259049 560283 497497 402641 524735 542506 431030 3269846 423108 441106 3115599 3,4,5-Trimethoxycinnamic acid 131240 201997 144669 146254 153980 220157 268440 160512 173983 151900 140588 189245 152050 190120 128994 168762 223880 155097 153152 177272 209522 162908 68068 142995 100131 175720 94218 194350 163763 181370 207268 146790 188252 154727 267053 135945 165227 128896 123333 267377 196109 148385 149411 3,4-Dimethoxybenzoic acid 818334 3796838 8432652 434692 58096 1106119 2081445 5441762 1095652 913885 2743882 10758341 4092973 9372666 5690265 1350532 6937416 1840122 1835674 760732 1315570 674609 245859 1790330 441837 10714371 8550592 11216954 1673006 2455487 3301065 765890 3334995 3948499 6444160 1800381 1557040 1098963 603124 1920874 737223 15726831 1589213 3,4-Dimethoxycinnamic acid 670078 981735 2140098 397868 164029 719716 1415496 1741399 1205848 809798 2363139 3456596 3138728 4068750 2482800 573294 2934709 1152326 1330252 856993 777618 2208384 285394 2465884 717884 3312339 1793230 3366082 716548 821644 859840 803210 754957 1998446 2069208 741471 636978 2173073 461678 741434 654803 1526033 1118765 3,4-Methylenedioxy-.alpha.-pyrrolidinobutyrophenone 111483 293893 209330 3-Acetoxypyridine 39599 37028 54935 47110 34903 43599 54015 48241 36550 33594 38882 42270 45578 38579 30249 23715 39096 47863 69726 43739 47161 42874 33916 49658 40674 46630 28460 40197 34538 49893 42412 23156 36364 37513 44924 39642 38672 42826 33907 40167 42677 51333 43722 3-Amino-1-propanol 3024828 3342668 3400689 3008674 368748 3118296 301066 429823 2700703 3139708 2701328 3513624 3255300 3760886 3529439 2940384 3140350 569672 3325140 2947926 297234 3799663 309171 3117772 2966607 3115340 2858939 2836462 381775 504240 3010354 3159252 2996808 2716708 413974 832325 285663 2945327 2635232 2813420 3033494 3329955 413724 3-Amino-2,3-dihydrobenzoic acid 1813049 11199408 15880633 1662207 1827168 8807282 12165920 8963823 1949948 2310791 10318369 9312935 13202813 2886116 9139093 6583270 8425789 2355641 8010744 11990138 3134714 8076359 7685040 7559729 1952680 14966171 11508651 13778017 1992189 8609589 10355265 1384970 1414849 10500126 7592306 1762465 1303516 2415996 1747098 6619878 8665273 10732660 7779569 3-Aminobenzamide 3536431 57037456 11927573 8499586 327344 2435654 4539384 4465508 6430412 1563163 6106954 11376026 3192382 47620052 37607324 1026490 1303350 3067656 7268548 1111766 13565008 11756591 2361150 2119712 6373302 8379182 13926349 4094507 7963168 1498007 1353602 514681 1657670 5696184 3600785 1739402 680790 378765 1607115 633136 403750 14936863 3846517 3-Aminohexanoic acid 26673 22189 46340 12658 23996 13990 13454 65062 16619 24555 24186 292703 11142 18875 21704 21003 29860 21316 16845 15257 20109 18915 25890 24277 31497 15880 32184 13258 17960 33673 43963 190505 22031 13154 3-Aminopyridine 400848 775511 1584307 1039267 73409 153833 2578846 1326046 733854 726157 2102170 1090590 2696771 1077895 9562298 864226 779292 528920 2086799 1266426 807040 1933362 732149 1834094 491603 841853 942172 736257 249436 1885545 842478 435658 38181 224645 2358553 1048786 839288 1695452 27815 53612 861628 1525198 2150573 3-Coumaric acid 2088011 2089662 4741638 1102963 1413591 20566236 17541160 17211490 6398632 5660083 80031080 4660286 4595686 1851559 7588436 7501100 28564680 2571102 36197980 23871714 7272354 5796708 6256376 5512492 8240643 6907708 29304764 39691772 8040582 10604723 165235104 5439912 14300181 2405340 6761105 9710672 7408100 6748647 1704416 60912124 659276 13873254 6162448 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 122290 117329 60142 117875 165009 107206 140823 122266 109600 159311 120578 100965 98940 162665 50596 78223 129514 98989 97379 154369 56724 107030 115346 103812 85591 101432 317024 152488 110413 83966 120462 112635 140124 113736 111015 101155 140181 128050 135679 80109 129932 123037 121397 3-Deazaneplanocin A 40120 41973 35877 46723 39566 23709 39485 57648 29508 70523 30093 60468 40288 27250 44327 38224 45792 53869 42697 47412 31557 72125 51150 103366 78087 64993 35752 31417 78885 25438 27203 50098 50371 33037 23280 27023 44445 56079 48535 39200 24632 3-Dehydrocarnitine 103708 243281 50040 139935 177275 173714 160903 148256 176900 133371 129439 114113 148389 119017 235017 278038 1159414 212910 135273 150433 271251 197253 105213 262096 142668 162193 103034 108656 155237 251794 227729 97252 164515 292277 184327 98853 112052 75749 126759 177508 60680 170203 203287 3-Hydroxy-3-methylglutaric acid 143340 157502 29470 107247 209525 130223 62160 123166 4930950 83453 753423 578678 84840 54354 189594 167508 94653 83074 143088 78688 88962 206559 204452 106515 104290 132877 80945 196474 138711 141894 40098 86150 57223 0 62725 134332 57445 93838 181704 113027 97243 151977 129034 3-Hydroxy-4-methoxybenzyl alcohol 84364 77334 68861 76004 86033 84642 62059 55714 55822 91699 79868 89182 69195 71280 53529 57723 98299 68783 81595 94438 84692 82429 59055 71551 69747 67258 116985 64671 80494 76689 66426 56733 74349 66082 87226 91418 73318 3-Hydroxyacetaminophen 350581 878786 1675929 613084 110717 1320457 542100 786291 293487 1027858 2561934 1523121 1126284 662450 1674340 855209 2358557 771966 1167989 915593 515558 961567 341817 1331758 720190 1053502 904551 1843764 580094 676984 636897 416650 1005290 1238528 1611689 808966 738571 742789 551270 747339 1702545 807002 994877 3-Hydroxyanthranilic acid 23231 24978 22735 22928 48730 24578 27654 23764 40514 24334 23444 20767 30563 26481 14483 29886 19256 24955 26908 28822 34702 25133 29713 30107 22672 26111 19797 21194 31897 26817 28581 26847 33432 25540 29337 3-Hydroxybutyrylcarnitine 214547 424812 409681 2066060 384851 356011 391223 301979 365679 396912 361028 327636 407866 398768 546460 355735 459342 378092 323891 363328 379004 2218112 412933 391480 556526 407475 313079 529931 461215 393491 390448 383762 378615 242865 474803 305524 363093 341544 417410 323611 422855 414788 356870 3-Hydroxykynurenine 157885 328650 135140 115109 353641 100510 184410 341488 53301 132740 197968 153028 120851 155076 96397 124941 347686 363227 148665 81621 78408 170676 339758 90576 117125 106345 115210 368086 332768 136620 130997 89127 184891 332831 80514 347900 337775 102864 361867 334616 75719 88757 155054 3-Hydroxypyridine 120323 811963 177402 97301 48705 33227 956609 483035 80104 466139 360082 454468 1092950 697472 658266 46574 277746 193731 194214 187973 53131 1446407 70335 650523 350123 708229 416160 356221 82960 22009 523827 100290 82084 100013 363831 54674 75193 141816 246493 38237 444800 219394 216492 3-Hydroxysebacic acid 825186 584518 124532 78151 33401 231522 290710 378541 159398 213810 387609 331199 540773 958446 777099 103368 228118 208110 84608 252417 49012 901523 352473 454273 526705 819075 528154 52154 122095 584830 574110 260006 287650 42753 29644 256386 147777 77743 238445 466685 91748 3-Indoleacetic acid 41106404 3693888 4376772 41595760 3281216 15679 6060232 4128004 4650256 5053028 3856004 40806488 3754132 3361632 4009132 2703064 40602428 3637996 4340684 4894124 4904108 2745576 3113412 2755304 3170724 41670044 4990060 5263472 5028552 3508164 41830192 41459340 3254640 5015120 4150016 3947572 5092452 4099960 5797880 3229564 3180016 3335156 3884052 3-Indolemethanol 111873 110644 124884 118870 270126 267333 265811 255868 382872 109765 286787 229109 283906 293104 68216 83008 112767 304631 259600 282782 279289 313037 321132 292727 262510 69908 308871 252999 302193 374762 131752 238873 279964 251297 249512 306958 320616 332778 271756 152721 467671 133295 257503 3-Methoxytyramine 166403 7270298 1496559 4273220 1964872 238935 551227 5401178 18731372 846810 14425995 453099 16352422 617836 499697 997987 29384842 8171895 2843480 2306921 6587552 5595115 3250894 22516360 441167 12023975 498114 9560869 15188579 3496248 473490 9315171 4217676 1792508 3948795 1050300 1679660 734036 2917652 13011903 6946656 20640284 2292520 3-Methylbenzamide oxime 317630464 780958656 479458656 185020064 36705964 182233968 645502528 424429408 96270824 480137888 1189950976 466544480 1307158784 547868544 585827264 297225632 1322981504 420314112 205986240 705238528 172985824 664803584 128112288 687897536 272406944 873758144 1037804224 1457348992 152233936 333283936 323189088 163115104 892963776 633728512 458312768 300713120 114741824 283297184 448245536 253199968 677961920 416469664 615115392 3-Methylcytidine 24293 17078 15721 87052 24134 24448 14181 50863 68046 24271 66464 35141 24469 30613 3-Methylglutarylcarnitine 532045 1446506 3373265 512663 206870 648142 1549675 1003302 1790247 991185 2128252 3723563 2782783 3822786 6436693 524586 2265433 1029997 1016586 1201298 690623 2019791 413974 2518004 1106074 12244720 2006209 7421380 741283 468865 1162959 840921 606392 3339725 905610 1062896 595478 1070894 809558 1182794 665532 3038452 881560 3-Methylhistidine 351333 290262 391265 273454 296218 318532 284982 283680 593072 318623 266654 322687 384386 346714 334389 291879 300794 199086 313482 300133 271249 196179 295853 264081 322347 356676 337154 277651 323742 289053 303583 351195 313310 338960 293518 501721 287571 273243 329608 265263 274980 297577 275578 3-Methyluric acid 705360 1750401 687970 537857 162836 136160 1945655 728564 834336 1428528 1570267 1281570 2742565 3390368 4893588 832547 2516960 0 1454178 566792 997667 2089158 93064 2482987 883228 5972484 2014294 2228355 0 1607919 762557 534571 1401974 1330987 2002449 1195411 638719 3255088 914344 1193753 688918 394504 743298 3-Methylxanthine 57024 185885 356933 71361 42676 202715 612940 363816 166118 212214 277926 125782 363496 827314 244223 105794 212804 383841 95594 114511 89394 310908 37131 279728 163041 790267 305692 419385 175026 232737 300679 241831 79821 266276 200950 110386 131032 157074 128787 89562 243974 348522 249218 3'-O-Methylguanosine 266957 74120 184486 110682 188526 223020 315560 217216 155278 181783 138957 80161 180001 127678 133260 112315 309557 206263 122565 145738 77282 122447 244635 218204 145823 71036 391618 161481 339539 164603 150325 192523 182287 217443 136134 301724 481242 313305 59681 263726 90762 130324 207228 3-Oxo-1,8-octanedicarboxylic acid 39988 63467 48257 41231 48536 37438 54286 38791 32644 48549 34979 29642 47667 35404 50212 38893 40069 46062 37050 25360 41481 31947 43905 50919 38540 53021 41524 36247 37734 32610 24536 71716 35637 35218 46561 45786 23744 25654 33902 45808 3-Pyridinecarboxaldehyde 18052 24791 16733 3-Pyridinecarboxamide, N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)- 431271 12107274 3448163 1312716 23163 27976026 132697792 27912066 1925117 4257137 3012519 8106052 1522018 3522576 67539368 1081061 2913024 1234347 15026474 22857048 42464676 6504788 2596392 1805939 1574177 10220609 5250572 9041974 6793490 59187324 528554 227867 522931 1856296 22416466 1006245 842025 3004497 279232 2035487 1240611 11277271 2968135 3-Pyridinemthanol 90325 43997 48800 59053 42109 32511 33326 52667 61449 39240 62438 60939 39069 79311 98349 44619 40470 75773 51270 43307 44109 33104 73302 59004 45364 62837 38653 72987 42887 65295 69748 55165 54914 90602 45770 63635 39148 47390 78243 70636 151328 56013 50558 3'-Sialyllactose 33057246 165613488 107797976 93068576 33546898 51844320 146819184 154980576 98381856 68687440 154660848 62873532 198792272 276160736 93201480 116727728 89046600 72615704 357745408 114069144 150048112 183469408 36407580 123385880 75501392 775961600 186013728 206564976 177485280 265158720 18609054 64205948 121408800 54579968 234785248 42244408 104951592 113054576 61024492 105007224 36905476 283711360 94277152 3-Ureidopropionic acid 34188 19033 25579 19476 31414 19260 27245 29373 34237 31586 26272 28054 27084 62153 46054 44129 25891 32231 22325 25122 38232 24874 28204 24869 24725 23266 60802 28265 27548 42966 27233 29272 12313 25965 20891 28347 21662 38003 29790 24739 26983 31496 27976 4-(4-Aminophenoxy)aniline 236283 537950 630725 137578 205119 1702203 3725573 696249 1907423 230734 956551 478897 753608 7146944 424257 486533 481214 395990 192586 314407 158608 618320 156161 749121 309594 2853670 651827 615230 1597966 515232 1268360 417075 257917 638797 546275 344271 277857 167373 348300 211518 556769 1917788 2895509 4-(Butylamino)benzoic acid 36571 168382 40523 26518 49199 431599 49256 39741 68591 88840 48013 62573 52433 101799 80236 54819 32541 157117 29929 37425 91189 72828 52362 43486 45681 79681 48529 58599 28504 48655 72192 42737 4,5,7-Trihydroxyisoflavone 12370 29007 15197 15954 22104 14919 22593 16987 20659 18938 25835 22855 23119 19701 17253 32419 18681 37554 21079 28079 11848 26021 27907 23667 23467 12388 19143 28042 23708 21712 24049 38825 20678 20410 80652 22121 12942 20243 18702 24605 4,6-Diamino-5-formamidopyrimidine 41456 246991 126696 56287 59093 69961 62299 4,6-O-Ethylidene-.alpha.-D-glucopyranoside 44440 23454 113276 4-Acetamidobutyric acid 51604 100291 30579 61681 52203 50251 61250 44120 60584 61786 59525 89417 54706 61388 66505 58694 55620 145585 57453 58669 63230 30968 66549 49800 41861 62356 47238 61295 49712 72928 58135 61572 81194 82568 38721 50582 59242 37476 54867 90730 531922 80286 53147 4-Amino-1-butanol 4967960 6543317 4317308 6762055 4336942 3862818 4857362 5600470 8832783 9286800 9263339 1183262 6030130 3688032 2999105 5422798 16789478 5312792 4236034 4045176 3727086 5806176 4058552 5613914 10831826 4730024 3322486 2513855 13674653 98671088 4398040 5040099 4635214 6762134 7728996 7087442 8356336 15312194 33673188 4449817 12534357 3251678 6267308 4-Amino-4-methylpentanoic acid 17617330 56005192 89162200 31822240 12615069 56882868 68469400 50362092 29154668 41132980 153732480 51906256 71366584 124597984 70420192 42273464 49286156 57308708 63481908 37647796 32309674 70984416 23684812 79699952 44259312 79142200 71225944 114005032 29529646 39999556 34545436 18688512 162678800 41523504 45183116 50430304 25267846 34707872 38722180 25655704 36539396 43403492 76128032 4-Aminobenzoic acid 79628 573229 663890 282656 58441 759419 271379 724309 356864 1788583 210476 484533 442191 686729 600914 179551 3934126 206102 244131 145348 382003 393134 399100 201511 678732 512290 381810 4242082 238498 188090 353811 350114 175714 431387 1715498 356838 98075 559888 69487 261468 2782318 576208 682033 4-Aminomethylcyclohexanecarboxylic acid 89286 62171 4-Aminosalicylic acid 347636 1059982 1145792 483825 111270 570344 606017 879368 736987 687580 1146749 1363175 1038859 1483276 1271635 473481 926945 959305 880809 1013204 721699 952759 364781 1040950 588444 1472068 929235 1152446 729942 852454 602310 530771 785156 1762690 1164860 712814 470345 851751 430434 525538 550455 916006 865422 4-Fluorobuphedrone 3487661 10337727 7822094 4594234 1360635 94508 8272804 8895863 6770189 3134401 8124809 7650655 9056183 18061956 10186563 3349747 7468680 3777526 20388546 8620356 7175468 7549110 1241104 7817813 5241914 32155818 6673917 17013454 7591192 16432178 2780640 3641075 6387080 4608782 8652562 3578619 5113018 8180751 2623837 4120226 3255284 15529402 7279400 4-Guanidinobutyric acid 102940 31953 38334 66828 47705 21005 56235 47665 36451 50309 128701 34134 39129 49539 62244 49350 49673 32963 43469 11381 38940 11778 32666 23549 29016 26294 61499 17703 18919 42315 57946 14730 62286 32478 30935 34932 31623 22506 25273 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- 64988 158860 69070 189527 4-Hydroperoxy-2-nonenal 3980630 13848814 7940078 3038866 2382287 4276691 19583426 3858618 29153782 3749952 4428404 5920216 7415306 6696842 5528313 16166980 8416925 1576368 3757667 12126446 4145944 6099654 9057767 8775681 2861731 10445454 7625774 17402620 2213283 8870913 5785822 2165371 5622499 7034514 11759039 4279958 7738432 2874884 4786368 4198056 4812757 2285066 8455411 4-Hydroxy-6-methyl-2-pyrone 41807 70697 24160 17270 63847 45538 73620 48433 75192 40365 53628 20057 57331 74866 30155 77825 24646 39088 56055 196155 22694 45918 33669 28247 128786 76730 45668 20572 74043 84671 19455 55657 113668 29111 78142 228258 57097 89406 25842 26613 11888 67190 180461 4-Hydroxybenzotriazole 9339786 23705960 22983232 4730069 1976333 11514526 27411770 25609532 8835294 13781434 23031324 44194068 46222652 69585704 93094936 8638165 57723056 14028932 29215364 10239776 14595441 9859653 4490290 45386128 17934208 146575984 35762640 116494008 12194564 8091362 9906662 4470011 11199634 14668375 24171798 16731395 7313059 23060792 10004853 15672489 8083372 42869752 17033230 4-Hydroxy-L-isoleucine 844722 2750608 5646434 1075785 260616 1270847 1770280 2950829 407131 2280147 6714080 13506416 3039734 5997788 4661122 1108071 3065139 3264332 3055791 1931696 1760581 2994255 652970 2299820 1414555 3476960 5348797 2588451 1689354 5418152 1650218 1844445 2446524 4816192 3555025 2621407 697573 2993655 1003991 2493124 1335626 4295048 2651820 4-Hydroxyphenylglycine 34817 50630 48911 31116 38761 44053 24166 40137 38249 34218 35272 38504 37513 38590 39409 37615 49648 36784 57560 35299 52377 44455 44744 35685 41736 45304 42819 46244 46675 45781 36319 46227 4-Hydroxyvalsartan 665229 67458 2575529 1163920 43282 0 7701508 1145273 1242629 913698 0 263779 215044 65008 89772 2604498 38618 1196867 1615746 106542 224696 1369261 79339 0 732887 73170 0 0 507386 237666 20092 117683 2173908 0 1549581 192964 516650 287819 87774 42386 34160 249979 891450 4-Imidazoleacetic acid 117981 247534 265391 150896 140853 69015 155942 266378 270006 146625 149987 386460 119470 255989 269102 206580 363752 261451 182383 177428 99119 126004 112874 278814 142114 216552 339299 307959 91403 106788 399020 376951 117367 114509 103266 331945 381642 219325 325797 212778 182608 251423 153788 4-Imidazoleacrylic acid 367935 1773546 973062 313359 247124 457847 852226 1762234 3259519 837924 3766968 1665838 2950228 910121 815004 394198 6714837 2334700 1353734 2366083 1143244 1121884 939681 4548892 355237 3536906 1833465 3208266 2938367 981357 514710 1614478 2477246 921643 1817495 556999 270618 386725 1283107 2332122 1258580 3838986 3270870 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- 741964 1062620 1396373 499779 142719 368452 1165814 588464 621864 538554 584075 1529193 818940 427731 714354 401137 815330 1953440 587525 533656 384218 641161 166478 700413 557084 326170 596396 597338 677361 678332 538906 500574 412259 1532237 670385 561304 467168 409076 416937 459051 263797 657660 357143 4-Methyl-1H-pyrazole 144597 186992 267095 69686 195979 105636 680579 236813 95029 60124 597637 131552 107704 1098245 43054 102727 62111 909828 62226 104138 136410 218095 40394 326210 245897 369219 117487 320346 379206 252339 205481 64781 47111 111752 130086 49660 143934 40164 413842 124389 274581 773747 287148 4-Methyl-5-thiazoleethanol?[M+H]+ 26200 24816 23413 22719 24681 25857 4-Methylbenzamide oxime 16490933 6910598 18142710 4126062 9104162 4059564 30737064 25186242 2914710 5094086 35345648 5508438 6950112 10687398 5764272 3687876 2353363 4808727 6922554 2138304 3398214 20714746 652458 10346559 1665903 397098 13156349 6032828 17712600 8120748 3949298 33947868 9037492 1513991 8909229 28976652 6522394 67708816 4229693 4465019 5022237 31274776 5169769 4-Nitroanisole 883767 1023093 1431557 448988 92946 193029 1360250 763960 640504 525508 1520888 1584300 724917 1421732 1491072 419944 597627 357488 113493 272320 229857 1168191 179811 527454 455071 1015528 500022 1295318 1323528 416206 669409 1382080 343705 1221233 364755 517536 315196 878232 548983 865859 219367 2376020 378703 4-Pregnen-11,17,20,21-tetrol-3-one 58126 243178 374276 62857 34096 47716 49229 4-PYRIDOXATE 3841364 14365570 7943205 4755396 1988063 2188612 17679232 15392497 4012452 11971244 12696378 13609933 14444044 14729333 17527176 2370214 18834198 8108194 3739918 4897893 1361829 4877502 3258497 24061826 7620936 19660836 8430971 13389406 2572994 481936 4830018 2962211 1934266 3519454 6708930 3798090 3872436 3799008 7153295 3135338 23646908 5308438 6307872 4-Quinolinecarboxylic acid 112086 74557 216789 67251 246827 103756 68463 157579 116805 163161 25413 71637 72478 58510 104442 34571 119996 142764 108340 113142 38683 57547 120479 145279 74527 105920 73307 78975 145791 186492 153269 148444 54017 70886 52225 20027 50469 309973 75001 46043 5-(Galactosylhydroxy)-L-lysine 2683972 8931498 10257149 3959899 1135063 4838146 5735522 8690099 6024745 5679141 9675564 13105264 9206603 12841486 12477496 4375028 8432466 7408674 7869064 6602180 5292157 7408292 2948609 9048713 4590782 12971773 8042270 10258265 5218496 6746806 6808364 4301569 7218758 14415709 9167547 6887698 3346798 7422052 3694607 4462187 5081854 7735746 6897032 5,2',3'-Trimethoxyflavanone 6639530 7100830 6018748 9237796 7762612 8619898 7962642 7333978 7572393 7365442 5900721 8647879 8305312 8285135 7037370 7609983 7998668 7011249 7628447 7391790 8755566 8843402 8871130 7389350 7536806 6156918 7051002 9170754 8919127 9278326 7334274 7458098 7980446 8751568 6884709 7345713 8848549 8932590 9490537 8014173 9725864 8023990 7723780 5,6-Dihydrouracil 1757983 1193270 552657 710116 1440887 583398 804556 978606 1032766 536048 1157784 453492 653888 659993 863324 1157465 449468 485573 524539 551273 435188 532590 1485590 1522300 587721 490585 601002 453718 574699 602121 416738 990544 412237 415105 51124 674772 622003 661331 794788 554249 584917 645300 691943 5,6-Dihydroxyindole-2-carboxylic acid 64762 25322 19272 24357 19754 25813 76433 20528 22533 35769 27062 26619 23283 30971 28335 151622 5-Acetylamino-6-amino-3-methyluracil 1118044 1315128 792135 942483 1699700 803828 1155380 2065237 1677970 808130 981993 919476 1466977 1552863 792350 1602159 686292 744412 1375893 1208136 726228 1115306 1889474 969404 886918 824038 1608490 666444 1730830 1160502 917291 955716 841280 2315128 900100 1309909 642395 1091474 1741165 671926 1465559 999409 1318360 5-Acetylamino-6-formylamino-3-methyluracil 217385 311656 109354 158950 188554 273519 143041 831390 300441 256691 205433 297121 235891 193286 150377 166767 219073 150571 237987 227942 166461 195514 350516 127483 165640 323989 214354 239172 261423 140177 196623 324733 180427 209605 192002 210902 187394 247908 109720 205014 175992 183233 181195 5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide 32582 109423 77107 30865 22287 50001 66387 69802 33301 59838 31966 51638 55719 437690 117540 2090078 25617 35233 50329 37584 124744 44744 86169 55537 96385 36108 22758 27114 44131 26045 38437 34031 25134 32636 1521189 197860 37147 5-Amino-2-methoxyphenol 1068324 2779404 3461256 859624 80568 1267601 8131490 3936427 7316546 1998700 6428042 8725461 10897454 955372 10447320 1102031 8730601 3306998 3489970 3399976 1662112 7371960 326359 6720285 2421637 4417230 5850600 736348 2054079 2183195 2466166 1442377 1179152 7816999 4188561 3063616 1164127 4014368 1114232 1473147 804061 6096494 2929562 5-Aminosalicylic acid 18666 714476 4943149 290496 81100 5516154 720937 676946 804832 432403 954162 200002 656203 1052210 1476751 277589 1029468 213096 1041495 190176 1711637 346164 24413 122393 517693 1118615 854442 383439 347798 1361189 75095 543974 742003 513946 1074427 191478 176707 338058 122241 93489 93316 701966 518093 5-Hydroxytryptophan 67559 83649 165381 101449 98013 46087 65737 131520 71122 87436 149307 240300 84585 157718 1862836 94135 216112 101194 86168 100935 48347 124264 82382 182756 52260 262478 284661 202993 83436 48959 129297 123028 88490 129249 76584 100582 93608 86735 90759 116887 244883 216536 99871 5-Methyl-2'-deoxycytidine 458839 796693 1269918 287120 28621 454343 872491 1065182 712641 380662 1422288 1305956 708128 1487862 1305618 502205 775068 749343 595695 340888 570233 498954 179971 642970 311591 1306601 849207 874251 530758 734043 655563 588128 898926 1582357 829960 673485 249415 292790 281352 419847 199756 1248769 567247 5-Methyl-5,6-Dihydrouracil 458945 1838778 2067395 363069 101713 210669 2692928 9053165 1394263 1067952 5676366 9927146 7224989 3285189 2332839 515341 4091927 1913737 1282188 2689776 895401 1512046 564935 3041064 710411 3176866 2275190 7129840 486590 1003565 1625520 700175 1293091 4277360 2178726 482392 532705 788528 625372 1301177 1053385 1841814 1642508 5-Methylcytosine 298265 734455 1189578 312271 163324 392734 3400046 1698329 2589675 474098 628675 397333 2442329 118451 2066766 1698169 398918 1193954 7513425 9011873 1824146 950180 3863903 174667 258910 1129914 1288367 1259300 1014487 2349094 747661 1689318 3628833 392210 2034454 2964722 6029876 1136221 271271 283575 206644 1623049 1263300 5-Methyluridine 267898 243899 830211 618473 47565 128525 492034 451600 1016084 217655 778798 381457 937201 461342 347424 93495 459734 197324 79366 261353 56078 344255 84703 2839634 194264 1811848 470536 976134 73371 34864 1113060 307472 89654 314650 309083 164730 92035 270937 158961 571793 1356125 55305 227824 5-Nitroso-8-quinolinol 11974952 9924264 17613624 20763256 13774184 13111608 11775136 14285464 12434208 135272272 134147424 14462640 12417424 9278592 18144064 10555744 10194472 11946752 7616248 12978944 10816152 11482096 12821568 15342264 15332400 136286880 13615112 11251328 10050480 13225248 16684336 6886944 12799080 16485600 12067600 12625400 10286472 15539776 8401712 16605712 12261240 14573016 12745632 5'-S-Methyl-5'-thioadenosine 32182 424199 268291 323017 18823 1075878 833685 170531 665170 204880 271318 98930 237236 506764 746072 1344661 293215 285237 120702 487485 52550 735160 25253 198300 70394 349437 185486 381632 83000 100056 64119 115366 113261 506144 134529 118616 39270 177705 200407 91410 83691 215886 175540 6,2'-Dimethoxyflavone 420983 1192292 1082553 614907 153573 703132 1180376 551346 372434 595986 860250 831752 1485129 2098276 1106848 453429 968806 775852 747175 1191585 809075 1027469 444982 933492 630337 2206008 1108990 1349431 591236 651304 880121 617880 613703 385184 1004508 660447 663600 967463 475341 751708 565449 868124 617941 6,7-Dimethyltetrahydropterin 53228 2053159 636865 319711 0 239361 659952 2501490 103001 477177 9099800 0 1331886 972108 2271296 95079 1998681 401373 955419 2346326 323631 1381509 330986 2118310 258425 8293405 521440 5869490 1249449 2745063 219010 153633 831634 3276424 727479 141026 59870 1165051 433681 290682 1379407 1848552 693452 6-Biopterin 1167811 7300860 6698726 2974473 1137731 6440944 10699267 8746566 7515926 3863556 18336834 5289184 5279856 3215076 8543172 1904513 5412015 6105131 3055853 1806182 2878352 1067520 1024549 2085988 755466 3882740 2973627 2725060 1132519 1476358 2457475 2176440 1180527 2043523 1622621 2687952 1505706 1804830 1911051 1986388 2524750 5403825 2527608 6-tert-Butyl-2H-1,2,4-triazine-3,5-dione 320634 710615 129118 153875 762180 315748 230957 213868 308569 226893 295455 135673 175095 247006 230719 233802 187395 160084 221332 220124 180957 162952 720647 279414 265325 208066 251655 222643 300880 240267 231699 175211 257250 194913 268547 188350 175540 171023 178936 244169 282027 250133 869856 7,8-Dihydro-L-Biopterin 17233490 49055336 350364 2340485 1241951 35388 16025215 4345042 372977 779347 26489924 296323 2487150 523810 7106324 4281482 1634538 6444860 7404910 127195 714469 3107666 2129974 7544627 1101349 135229 3430385 1992495 11978872 223131 6615474 16379411 241216 153433 192622 12039990 210763 34042576 1321404 9067343 124852 39140524 1045340 7-Aminodesacetoxycephalosporanic acid 683533 180762 111919 146840 2220390 7427668 119988 398568 73005 253584 153528 192952 8057524 79840 432190 112075 73512 116492 58456 48287 40456 45803 136872 83004 2370651 211729 340989 2088584 94489 163651 106407 197993 251390 115520 212173 143455 135147 181129 61881 156096 2423905 2089670 7-Methyladenine 136746720 740378432 345341248 124134640 99573640 154900432 369757376 713110272 1208149248 315413056 1508836608 644079936 1104736896 382377536 305115648 151364272 2593352192 920311552 509043008 891107328 420235616 425948448 369795072 1690247168 138910832 1443631232 716284800 1298004480 1107412736 385335488 173845600 695667008 992501504 341738944 730924352 201799184 107500328 147108192 490609952 918046848 508816192 1692057600 1242265856 7-Methylguanine 240374 697742 771446 219086 84167 508216 846544 811767 482407 552562 1071818 11376383 1076313 1969508 2326959 482919 1757971 379382 406648 366335 620145 474966 251578 314380 307295 1903691 2005756 4431924 836773 755431 91874 381370 401899 433990 786941 485840 376492 757845 123241 218349 312642 3078623 546594 7-Methylguanosine 177288 499742 462408 272977 12931 19791 850616 715214 71071 148628 1063404 747902 1505745 1192033 733692 285377 941079 397690 325706 602271 79017 248097 132808 975315 320032 1377616 683883 910732 22143 323548 288462 173683 412396 94846 58381 212305 286271 563506 171736 208129 392523 789792 549817 8-Oxo-2-deoxyadenosine 196480 63811 26905 164022 185547 123607 95175 301331 79638 59583 25869 97409 222467 113874 74885 19383 94036 139483 278914 191378 268342 102702 86254 208322 223066 98599 24446 279310 98083 41875 88811 436819 358308 122398 533929 63655 201676 323721 234514 59846 225370 451279 Acetaminophen sulfate 424350 851991 712644 2217799 3568907 247186 493145 216697 361641 760618 1310123 275098 1574498 554757 1102908 2292974 460989 1191203 2093937 2166406 2198832 2675830 3072648 1114880 2349669 801936 450450 1022837 811187 1171676 617637 593455 536484 166923 1452156 446696 98299 1588800 970070 687588 1351467 611832 1119977 Acetohexamide 178937152 260110000 328663392 201724720 111887024 210549008 267035056 296550656 282134016 216405632 326548256 364024352 354487328 389895936 383009984 205216784 337024992 251188768 270756096 223497344 229438864 308320032 162626048 343410528 229310256 392064544 323255840 380297312 252129776 238042992 244120800 204240080 217293664 355482592 269524896 225693296 207315776 227465312 204109120 217522496 248775712 319992992 254139088 Acetylcarnitine 154429 73527 164076 87893 152010 159481 228286 173049 94797 131949 86619 55261 137445 100702 74541 77184 173941 170792 59614 142650 46981 93839 226865 190434 130512 66328 284713 93193 209498 140644 146986 154077 137921 173037 107965 208360 337342 229196 68225 225129 88930 107784 133536 Acetyl-L-carnitine 127514 134092 112861 153229 93340 151308 158360 129159 276871 96316 112970 295629 87423 126924 263769 267413 272186 159473 380822 125570 82083 141215 81821 114062 87525 122760 186378 188790 106484 61608 163485 342337 236132 90723 122694 113693 282296 178006 103294 161007 315293 142188 121082 Adipoyl-L-carnitine 721699 890234 1373340 843832 133928 2196350 4024526 3005008 1882440 1980319 3238084 3430503 3169433 191696 2975020 1329497 4161980 2252646 1332632 2179409 1337775 2532036 365516 3684077 998695 714659 3419193 74763 1336456 1533496 3898048 2295400 354865 4997180 2184554 2761094 1067980 1815838 838968 1205484 1644767 2773285 1929995 Ala-Ala 16849 91474 26402 17526 80234 95316 34958 26065 108421 54513 73065 16501 22730 28022 19678 43948 4423676 Ala-Ile 17324 20705 23050 20394 20665 Alanine 20292 29226 45443 89556 34615 41509 106718 119616 76435 105959 92505 197796 91353 87921 61796 104396 207578 147371 46814 49159 13780 116382 71662 188684 38403 132157 142945 239997 72088 107783 121619 55785 51848 98594 103537 96483 31765 27513 34717 199480 70135 59986 Allopurinol riboside 336796 618251 1349381 380525 122874 550437 1143102 805338 658390 595465 1397748 1824732 2430668 1490592 3622722 428518 1400457 640575 615747 465996 504046 1034332 216960 1846308 547227 1575381 1259248 1517456 499294 499406 646360 326720 585895 1342021 895098 594915 347506 836570 399638 337385 427136 778711 969752 Alyssin 94732 689917 356557 140585 51504 295206 621935 703603 248528 352754 538899 118079 424089 770832 1840303 181292 249104 266027 436295 810399 425158 473378 98063 428212 128156 572501 296414 445156 1502687 263392 216388 352325 275802 87813 250023 164533 254382 211745 66762 988428 121793 409015 348072 Anastrozole 257480 913416 281053 201698 645480 509183 481833 542629 77995 100843 51018 515789 83029 1375167 323231 539860 74002 56750 507132 664791 643707 505795 117313 54734 280492 835759 1254884 326688 65379 504594 96021 455877 299416 80784 664492 387970 457892 657478 969653 252244 642475 340303 387439 Androstan-3-ol-17-one 3-glucuronide 102825 98847 355025 126220 164542 83597 372253 128927 103963 74445 94653 94713 134606 126964 50143 83316 147178 367607 121142 115218 42263 370368 121641 140409 142058 86307 152996 100098 91067 136414 114483 158665 91427 79956 90159 97615 81693 71751 139789 92204 151232 159654 71578 Androstane-3,17-diol, (3.alpha.,5.alpha.,17.beta.)- 95626 162305 1169609 29424 388528 100950 180393 213601 115104 248026 466787 98571 253797 54776 516602 132837 141844 238089 839298 120358 102813 374870 134262 133328 136337 0 187448 0 1460605 1472003 145564 111056 148285 177910 156558 341950 87026 309130 212376 150054 195455 478229 194636 Anserine 50836 52598 50811 Apocynin 239724 726361 3936282 1392861 134476 265368 457484 423882 555590 1151658 574042 160833 4415592 2283521 1808235 185053 272965 1111470 2166668 757333 374781 3322263 200739 243892 57439 1441054 1034985 536374 532052 1356943 565313 239343 1022237 568180 576718 707032 462236 1507304 104676 1183134 142118 1362478 593688 Arg-Gly 226591 239617 215564 181797 140806 247899 214991 432500 282434 190958 189933 189797 246027 202355 224517 251598 213349 176945 231122 127136 189250 155720 132406 195543 121279 127003 226623 193783 216675 245410 228023 127203 157295 180340 184356 183641 179072 182843 224808 210924 156804 191552 236998 Arginine 209469 168993 194462 205462 217704 187232 206597 170567 245321 211044 214618 192203 186295 210394 141542 218670 179014 203347 171329 200606 152789 197870 88058 88828 87498 85103 93926 90221 84956 104101 99348 96847 81421 91158 73725 69142 85075 93239 86727 84563 57385 92692 105464 Argininosuccinic acid 1839314 2016738 2392345 2041193 2229746 1865502 1513752 1534664 1343764 1690795 3392738 3593849 2331997 3150652 2111223 1841500 2482268 1360635 3923426 2322042 1647954 1620011 1912884 2214736 1664517 4473381 3386622 7104316 1566710 1855474 154629 907052 1870739 1280293 2133647 1761197 1808415 1492211 1733357 1914927 1199507 298041 1696125 Asparagine 408390 206913 618386 2317933 1035448 260690 2066231 143300 100662 493948 1133264 2502865 706700 1976180 982205 1853405 1332905 87781 472069 169436 Asp-Arg 35550 31899 18465 12784 24355 46378 49132 25262 32256 72517 48897 30732 59129 44192 302890 29052 45698 20601 44811 12884 38209 17883 45797 43649 35320 20166 42269 26756 16757 10349 377134 13061 26075 Asp-Asn 175602 186534 96626 77344 195603 119241 137991 119241 103569 102275 157633 108126 236852 130717 87416 141717 94510 82660 97384 110121 149173 128738 120458 117771 75770 79605 129764 138823 155359 153836 98479 92844 115430 133449 78898 114775 169619 145376 92181 90599 111888 104165 128203 Asp-Asp 248344 1034961 442257 134170 351040 295716 206030 879379 617273 275991 402478 1122015 927548 340017 3923590 1058558 369930 841462 5146226 1443300 227158 3743112 106784 1700127 233853 1599150 601072 966049 777057 357928 305381 140222 98202384 720208 2331100 412423 546244 888394 183966 723573 3676502 1068770 897835 Asp-Glu 1533516 2013563 370521 171867 1470896 553029 49348 2789446 1473126 102057 64311 1028277 615377 1773496 386704 989328 1542903 717404 995323 129946 1438436 1247590 1186903 653453 1093611 299979 Asp-Gly-Arg 89045 141031 73358 57307 107016 86975 81791 117809 94253 76420 140780 73350 280137 99545 94977 95992 76613 133287 81578 109814 131668 112765 96339 121276 71397 97888 100736 131056 68504 77437 158701 135812 73263 98588 84449 133386 137830 131585 254253 119382 134853 108265 59390 Asp-Gly-Lys 308304 482934 613853 440663 284157 1501321 1643789 668096 1252314 310312 625428 977382 625905 1796238 1450987 1471224 574397 1918267 353372 766296 228006 1528987 149127 561349 449830 699675 644702 419832 294267 230396 656280 256684 227411 1064843 340678 289567 218816 505768 414555 280150 295264 593137 505937 Asp-His 259580 398423 373111 409249 234409 732521 506054 184026 228441 322470 529111 703827 624020 363545 126504 446448 259718 675614 561005 461392 320108 111605 299726 1006014 1072838 650265 239589 1224165 321578 669437 363360 116270 1330475 252950 1312931 369016 285051 122318 371346 308914 331801 269439 708642 Asp-phe 14313 114851 62568 31878 264636 20807 58567 174184 139021 40856 285765 253844 44994 150465 211424 88964 322922 352127 60191 138721 33090 16775 313938 18212 251538 289100 200942 13762 61760 222636 64260 37774 79665 89156 117484 57710 43515 59953 103672 149429 211824 51847 Azocan-2-one 599678 1022767 709432 539309 37060 477066 1423902 1167039 196780 821479 2586280 1165424 1189982 2272656 1513179 635284 1653167 973566 853016 1210215 941920 728306 551119 710236 387360 1302828 2806929 1412822 692446 539796 612181 886762 710132 913293 659982 1071588 509585 582228 559241 678908 1066938 1037884 872044 Baicalin 218414 567959 430811 80849 243828 65575 677347 302299 81717 83504 131156 159687 262150 178478 131112 76188 423996 381345 103235 474605 300136 87198 218289 236987 251803 111696 469430 323909 213631 112863 394514 90162 290314 100352 168778 168504 60805 274827 180894 201900 311935 130806 Barbital 38143 54996 31850 21256 80937 50779 24143 85634 49166 36603 40091 34237 73283 41596 38010 41439 32996 33066 45520 40304 60350 48481 83199 36471 46261 42897 36795 55624 40783 37814 72296 33645 20431 46119 41690 36550 38813 34815 42068 48948 Benthiavalicarb-isopropyl 17255418 5243879 13778675 4975953 671290 8749617 14865030 7239913 32362532 15576700 4151008 5401458 11967899 20996994 28991842 15724332 15488202 20825496 8953440 3741464 11425390 10015099 3398471 10457720 9345883 10937094 26888546 18529254 17935944 10805280 4420051 4368367 15167330 5558264 9901125 5521390 2191677 9501046 4032805 2749498 18594030 59654968 48015468 Benzamide, 4-(acetylamino)-N-(2-aminophenyl)- 206958 143333 150329 157613 105345 123646 207231 185899 200881 105994 189372 139600 127444 140779 238117 125760 326823 136548 109643 126867 98654 107963 131586 89084 208351 337721 220318 197690 174346 96341 153529 122897 174218 158607 231092 162258 323668 168849 138614 355339 234633 113644 211917 Benzedrone 98509 915309 175119 86667 134064 217679 184647 678250 602330 138656 411135 413944 383360 933081 1274704 186652 357739 191142 1852837 901996 215930 1401807 120352 625415 376495 720254 402692 507320 180240 235908 154502 194310 55448016 421540 798035 444315 247843 569252 167127 254912 1704444 633495 388662 Benzeneethanamine, 4-chloro-.alpha.-ethyl- 842249 2840088 3935444 675378 98562 78118 2220464 5519862 1155786 2252066 2839882 10111426 4583954 4296146 3681905 951076 7070822 2794458 2968476 1165462 1461882 1208394 414610 3899253 1387174 4705430 3315403 5593780 2350743 2088913 2038063 1320614 2477190 2599876 2379651 2793803 1481979 963961 528319 1659797 1014663 7767226 2430129 Benzocaine 1113947 365251 2146341 225128 184092 425556 2283217 1529906 310373440 268662 972567 2568932 381979 27556204 1337566 2330952 3607612 215247 1028219 268687 1193907 3029188 1805402 582212 106478 708088 1522973 705332 302946 94887 1589622 1106454 431380 8934131 2872376 1316443 90316 2215664 465184 404638 2107903 1652803 357692 Benzophenone 3984162 4794300 4688058 3755138 4318238 4857632 3644818 4540450 4914644 3979664 3797126 4278700 3285390 5715096 3997050 4730394 3934380 4223764 4826906 2840816 5882408 5082718 4112054 2295216 4104536 30040310 3499642 2951036 3945262 4375326 4418196 5899814 3678316 4262996 29195876 5374794 4861454 4385716 3873868 3995466 3517212 4472492 3872640 Benzyl alcohol 60701 88570 93940 28251 47717 3820094 0 0 0 95646 216921 24247 0 0 0 168628 40917 0 174227 0 23656 0 28893 61743 18099 75838 0 0 28608 46537 69082 0 0 52809 0 0 0 29011 161327 0 0 0 29066 Benzyldimethylstearylammonium cation 95077 193304 220183 73623 53908 172579 187528 209039 145902 206952 213588 968759 220102 136830 463360 142084 186606 113147 147065 119240 195196 187159 93915 77909 138734 82457 283652 380656 222099 246515 52602 153304 130890 131224 234767 164428 101424 272670 45912 75020 112021 310748 140082 Benzyldimethyltetradecylammonium cation 94767 90977 94855 56312 59474 67084 81324 92102 104261 65380 97961 98681 100487 188848 167295 77064 52693 54699 86742 81170 75742 78775 69277 114291 62668 343765 273217 138254 67762 60803 70986 131917 58145 88963 58305 48793 75085 97149 65596 58419 135053 165269 160855 Betaine 33569 83177 54257 38470 304474 305366 50795 42505 202349 2732510 19422 103951 376460 58681 40217 52051 260995 153813 124069 217181 124865 220227 38657 37268 32671 498244 1042478 Betaine aldehyde cation 169203 201957 243352 232280 233968 199348 341838 242867 638143 215870 312300 408016 304012 265964 337880 294423 412207 322295 649038 360349 197565 376962 250363 295244 206808 298912 247712 398461 274719 162658 293330 569634 441359 205368 193660 233924 356687 252179 193860 343971 808433 200097 257096 Betonicine 76009 242750 340611 101356 38074 228529 1002339 364782 503693 211257 368890 704930 692794 359956 1149658 165271 589205 306425 321119 255954 181423 395078 73329 275766 140700 488410 658183 336124 140930 177326 270364 90667 163739 583020 320940 347481 154609 261202 103229 163647 113998 438550 205194 Biotin 35468 20268 36630 29422 19795 23018 33372 77078 38203 69593 50823 38753 98471 99558 98158 27426 234614 18875 32055 20436 56552 34567 62463 82591 97895 23763 24492 23017 166944 52399 16312 29041 56107 44548 34383 48761 42093 154848 109521 Blood Group A Trisaccharide 1216387 5441886 4027176 2108940 582928 3414481 6645068 13031307 1860672 4295922 7414427 2898607 4219726 4294638 14398109 1666158 6502218 4830770 7303408 4921342 5556153 3968676 2644094 6090878 2196872 7540389 5384096 7923860 4149450 2642930 5275344 3118830 2657907 2993772 5138204 1836412 5412794 4293769 1901758 2453545 3401283 7147024 10639679 Blood Group H Disaccharide 17449 47015 82172 23713 59256 75070 26147 105068 103436 79449 102616 100151 116749 23982 51987 29700 20048 182827 162760 258851 279279 66022 71150 34324 43484 68647 48639 25980 79028 232615 83501 175572 Brefeldin A 221577 366439 1443545 130507 64343 188392 2909913 3214744 414064 343822 1410267 1145431 967776 1351766 1154265 407410 331542 962261 932064 387656 352592 395730 282451 747258 352506 1156511 475082 688226 469866 79469 575268 220919 1467592 369818 568015 443034 449706 172087 72429 137413 737361 521617 1155757 Butalbital 11650 15486 15447 21200 68724 12740 12078 17537 13301 16130 69838 17640 14205 179090 Buthionine sulfoximine 100582 87471 111761 79998 106748 73631 84689 77223 7698320 77388 98109 2262903 73795 544522 272617 61108 83741 59971 40830 66375 62107 72779 85438 157763 97452 331355 57891 758144 45663 39756 55211 69984 82143 150975 141302 53088 62244 94667 131411 53368 74687 52648 68220 Butocarboxim sulfoxide 388724 509239 386164 440035 433450 276444 1310639 447592 221477 723995 400369 322776 445959 328154 447006 1287461 548386 591185 333906 561727 427490 441781 472731 433862 485897 320013 344036 381495 447570 245829 618102 471392 291993 631200 408380 366922 397896 440911 483363 551629 334631 572532 622919 Caffeine 84246 97258 140221 116030 55300 153659 89760 132821 156755 56719 75949 74841 125820 116889 115978 168063 66334 82410 189858 85458 216673 113726 80852 106765 96029 123795 122497 161006 90812 108513 107112 178991 141295 136221 136691 151117 80572 88331 23672 89327 192040 68710 96681 Capsaicin 14533 31895 20568 36722 13392 31027 15135 19871 15955 27989 65062 19830 19016 21142 13917 16542 120758 17132 16338 13570 16367 43636 22325 28088 18591 22133 15243 14180 25890 29982 13754 20252 12828 26057 14380 23860 30787 502834 17772 14370 Captopril 128753 167509 397858 95662 73972 367893 273254 209680 118227 153712 461420 1819014 642563 2687157 348420 132466 642062 155108 704132 132742 132744 132751 90567 146433 99696 2000140 1590588 5087456 135889 117637 134204 80242 456071 202583 825504 299747 173245 109103 73376 140485 150335 1084107 216921 Carbinoxamine 57065 46829 125213 77148 41989 85417 112667 257205 461594 51990 108092 232772 338803 218382 1583618 91553 132635 226405 151783 59388 267247 379892 92842 232821 44763 4894104 312149 4768434 438715 114932 262757 146823 85270 415414 113380 177904 180309 292698 37549 145834 107351 180857 111134 Carisoprodol 4087003 6459296 5372454 7305816 3609024 11629724 8780543 3738039 3636489 6194556 10062942 5621230 8962175 5602364 3223682 8647365 5000054 9323933 8373844 6127246 5802072 3668610 6351200 10440271 10872912 7072012 5896290 11937567 4189450 8160914 5590211 2343291 14758199 2584370 6838372 7474888 3885640 2763340 7996534 6833678 6300162 3511610 14472883 Carnosine 2457116 354146 721525 527940 2713000 480129 1817405 1194996 507273 2099656 562676 2901116 1282072 2845822 99000 1224057 2304704 Castanospermine 2562478 4562485 2559871 3065648 1562825 2786177 4555482 2015726 2025205 2817319 5496143 14293772 3732060 21710070 3585642 4393350 12675752 3030113 2448492 3935230 4914478 1872852 1744195 3975450 3477258 16612610 1938332 19878116 3835144 6469946 2739427 1914863 4070051 5844036 4167489 2825825 5952261 3188321 2127466 2720408 2472567 15054678 2672646 CCPA 24175 28465 Cetraxate 30820 525001 145609 66111 589228 1062650 76334 74309 75955 69410 807573 52121 77476 310259 478234 41128 1107901 61668 51074 37454 50681 32833 55174 296644 740343 56215 52304 914646 68821 516465 2093459 Chalcone 27423 403469 229237 410006 18669 194390 552385 410388 322729 924810 1199192 3279042 896375 2104388 1176521 339865 3089098 2630988 637960 5118007 238489 127414 64122 1282854 323869 375544 3530804 354347 109462 373300 513830 660070 5353905 2127542 157738 226472 470703 2210097 2497525 216576 37725 898541 115903 Chamazulene 128950 597713 626713 181369 71692 118311 453827 267738 193783 308144 677416 623868 264233 715006 570924 136807 396843 196611 373938 160329 422775 458127 178211 243420 111354 213211 357844 505929 812336 273006 204143 210452 179832 356882 257611 142644 92402 419449 65860 413693 129174 667462 154835 Choline 1081570 3899813 4685300 1788752 737811 2613342 3395601 4094805 3467007 2919163 4209134 3177168 3366952 6175754 8566839 2131830 3620175 3471284 3389537 3320416 4426663 4048597 1355910 5948280 3396507 5484076 3231715 3372547 3297854 3395074 2529332 1970060 2678704 2083526 5094636 1684376 2603817 1382478 1226349 2437134 2921451 4564172 2639935 Chromone-3-carboxylic acid 172360 265468 137342 267018 164152 111603 306642 142925 120881 276517 294661 160379 281174 264144 166471 133415 285259 263785 247741 142160 284823 97895 244509 135553 153000 262076 128872 275284 88130 254457 176659 135607 244103 284298 174725 267384 168211 189524 276500 281263 292005 261782 287987 Cidofovir 100739 109695 124784 53749 83341 117608 111167 131459 123273 73241 74942 197651 85401 75566 113258 108620 187209 155898 61958 67506 55295 118167 58519 72000 54802 94379 94270 96326 52560 99776 95524 154616 91237 80974 105228 107708 123506 82977 97107 96884 92852 97691 68265 Ciprofloxacin 3663342 13327728 8273862 3809286 2365965 4571493 18938596 12538785 4153908 8268028 27060390 36368064 21390562 31492220 20295418 1966189 10174170 10342714 5111637 47715752 2338237 7777833 4345329 18361774 7494658 12667994 27363838 15599215 2980854 2830276 9287406 4279827 27346650 3472427 47551312 3308456 1893929 54371684 4734030 4287567 28518422 5115631 5198127 cis-Aconitic acid 23293180 94529472 161046224 65067588 8552252 166056080 79172800 113343824 94525768 368412736 58555640 54662936 134573264 155596528 152668144 36938200 819900928 57277800 52143436 37622648 85828448 100212464 96062360 44222192 155699136 101506960 118175160 684088704 60001852 45683644 57374484 55282640 41399632 96220888 405068864 84393560 12328496 132144856 26917266 31625408 575351040 147659984 157189120 Citraconic acid 80193 49343 130054 142011 77802 116899 91269 100640 126517 45692 54467 84138 120100 92445 75371 57766 49424 85031 96402 84373 78376 71363 71132 96238 109698 113575 93404 75964 128551 118299 78885 71159 118552 135824 110687 70564 115773 129551 98559 98813 57754 95046 79118 Citric acid 95000 3174037 664012 869203 90149 360314 2420612 2515718 468451 6084576 27032788 5735208 2077542 3731492 2846088 617465 1000096 585255 36004168 2147459 2423727 6641140 341531 4268841 845548 1566271 940770 4535439 2804359 734718 4624726 1544221 7259706 2311650 844230 1513619 2860288 2321817 477738 1486336 326967 10042632 4421442 Citrulline 21361 33578 57607 27789 29898 21805 37393 29403 864796 26785 20956 26779 68598 28291 32310 26160 23111 22605 18096 26689 18622 19330 32692 21678 29386 34795 23440 21722 32153 28794 30045 30750 20332 22128 45347 423800 24828 21292 26159 31782 29703 Coproporphyrin I 183634 460115 312631 331342 35124 615120 298205 418362 388623 503000 357329 1283754 483567 532072 561191 546184 330049 523811 356223 424893 310013 496851 373849 563244 797404 670139 1038528 553624 70967 276822 67847 387326 577995 475260 697365 286806 308051 1319766 893302 48222 509488 583303 49400 Cotinine 53109 90105 53582 77819 34580 28070 21230 178548 86280 63290 125125 230634 173930 176208 354448 34039 350101 52157 40492 912179 43349 82283 31017 276198 33914 345939 755291 350101 57449 50683 116485 210277 88984 54041 91733 14235 25331 91732 36471 53585 1059142 211252 122052 Creatine 19286 233504 171153 125395 48030 57077 247729 283691 139619 85924 1249126 371794 192454 432833 917859 48792 860413 92157 200808 486813 122186 345992 32815 76137 42644 1218302 89963 3273171 149551 98554 397072 310220 379251 125140 318386 49220 54766 170958 12443 115360 330724 764786 172835 Creatine, ethyl ester 34128 40187 28284 34265 37559 26070 42647 38216 41390 33179 37496 41764 31815 38473 31173 37302 38338 22947 46098 31341 53907 35779 42471 55003 21570 30220 21973 57896 36042 35719 40362 26126 47113 29371 35723 29309 32978 49377 41570 42564 Creatinine 419468 1003672 729851 835906 244755 157877 339169 673918 435474 936756 907149 757366 1318823 582002 1393654 305429 1404951 459882 1021603 647483 445314 1500924 190957 4068835 898850 2501692 338846 1095084 1185464 561874 227018 385235 460177 533562 483991 231410 214374 189965 764228 718206 541850 1971967 0 Cucurbitin 1441680 1640338 2948110 814853 331521 1427886 1785820 2292305 1993747 1743606 2937958 5499499 2385860 5078382 3832841 906654 3745779 1395554 1782436 860700 1946778 1601233 940912 2180695 1711311 5200790 3826374 5813372 1676090 2752871 1018458 859682 1647013 2588199 1210156 1087164 1315204 1611663 723097 1070724 537778 4196822 2345770 Cystathionine 132110 63927 79280 164318 164379 63379 245568 1126204 88312 29416 228858 75586 173038 127611 106390 49692 588681 66173 81535 135999 45094 61742 97428 67153 22697 184979 140669 61107 162710 213304 175115 42506 134662 49031 53959 32562 180121 51606 92702 46746488 77613 34640 Cystine 16210 15121 21681 16787 17370 21470 20111 32096 17875 25050 21953 32034 13354 18991 17048 63294 15805 54624 46777 22980 24650 21037 10016 20248 19183 13128 25959 18772 16252 16171 292305 18945 Cytidine 3'-monophosphate 187842 154268 198315 206405 96458 158645 227345 246124 454632 143140 153381 533485 173891 310175 325240 225091 301469 351603 122195 245529 122707 183873 144295 218135 120719 292516 255501 250886 128941 106611 108597 239893 264445 158604 171813 187360 523301 286119 139758 287905 398957 178748 182589 Cytosine 184848 193634 119087 86765 81878 98134 241539 154689 120069 129123 180166 158565 216811 212706 62878 221218 135517 175996 107355 52804 137672 68287 232537 153771 180863 81062 137709 157335 235817 142717 133282 199828 92078 261319 190469 144571 129841 218919 177256 163558 193405 230479 248491 D-(+)-Arabitol 72580 35318728 512078 804272 137062 3734979 1845415 1563457 182704 1736449 32017 2048080 5738508 375156 692773 406975 2287706 268702 4177606 156218 4799266 3493714 4005508 5035881 4141441 151014 990958 2044407 105013 98908 1917191 92699 859001 632435 2380106 160247 2665974 3565897 348026 63344 21860 40903 60154 D-(+)-Mannose 11052718 16011861 6453254 18672654 6191920 4344656 14126767 13211553 5949428 8543378 6848105 3058276 8655441 1504108 7118055 12867599 3880340 10074605 45702436 10612829 17156816 10531031 9914766 6328358 14781188 7893522 7064670 1603142 15983777 63173536 3899229 5632168 14626612 3966255 20314448 7204755 15076052 19054870 8186134 12034447 7943486 13054870 14584727 D-(+)-Trehalose 314771808 1962198272 1065712640 341812064 236751456 586644800 857689664 1191151488 77509328 1125266048 749231872 163424128 1158963072 326395232 161083504 281075808 945690368 121750560 333008160 941288256 1239501056 651093184 352343488 273159104 529533952 421493408 775326144 1755942656 145397840 359339040 293746112 135525664 975766912 74348184 742274240 38700068 35520916 480110496 716992448 55780472 138943296 663867776 496235328 Dacarbazine 67165 258577 343449 99400 46522 217274 171218 643938 33186 318126 596962 7910045 149967 178130 777071 242231 51881 1065288 1009991 329705 202029 199911 47780 226761 76370 239505 252556 103916 126013 387394 88851 84972 182058 180246 600650 91464 159498 3577702 65784 336179 73466 345385 343303 Decanoyl-L-carnitine 1031973 1579227 2245896 677196 747056 625848 343000 605306 741390 658174 779547 587610 936898 1218288 763004 651085 916543 851917 641887 650876 418672 683556 864824 1114730 889293 1393999 1248910 982821 646519 491857 22151002 543729 556807 772548 427129 784185 529878 798304 782050 1153587 484049 881562 799755 delta-Aminolevulinic acid 218647 213259 275699 224321 245767 217320 163949 164304 270711 227151 1104906 260119 281214 132078 159430 378095 188009 276026 266847 153954 213105 284549 194370 150791 211107 233836 241040 155603 263861 202897 105359 286491 261136 229004 268567 214680 175389 321747 217879 278031 203250 1099670 194659 D-erythro-Imidazolylglycerol phosphate 43284028 135276752 126401712 47619384 22495696 59471824 89515000 108587264 62158300 53332840 143025744 76008248 202799520 246993376 129191656 41403092 150448928 46706404 101111312 67477280 91118480 92590584 46666176 102515896 73358544 203222256 90780368 267709792 37327424 55147560 54170404 39597264 54818784 31382140 105728944 25997916 28806164 84142768 56688948 46414352 44147708 123960656 66713740 D-Fructose 7194184 10606311 15635727 9202408 3122077 1742812 6348521 6692038 328215 3441468 12673466 1899064 20338292 9572592 20100968 6892741 13613740 6074294 10770923 5917174 8266604 16871020 4092088 3966549 6312706 46107808 7123288 8677201 13269608 9353887 6271522 3474713 30637716 1609143 19378196 6034840 9016076 4171238 10935902 4002747 10054040 22803804 9169370 D-Gluconic acid 1259390 786846 5231900 730264 1040391 829372 771951 732750 635397 730572 5299756 1123000 506379 1082799 5295351 965882 813595 1441704 1057535 1208490 878598 725541 721526 956339 5017947 5298648 938506 758538 781134 656344 856596 964798 818645 5338732 995154 5113557 5250674 762035 936897 1047911 613084 1818397 819560 D-Glucosamine 0 2718279 226381 147461 106754 1197325 407140 219366 111221 145173 345513 169788 411699 6011708 4105089 220672 415989 271209 3634950 197202 253953 234805 139246 476865 438456 965411 324314 798996 102994 262645 309642 0 86162 164446 147429 185956 541348 143233 156773 132747 113144 856761 206252 D-Glucosamine-6-phosphate 34856 40154 57202 37873 40406 39192 82979 48661 64328 50012 39846 39100 68918 34086 40526 22299 49719 75773 36755 34381 38422 36445 36055 49105 27166 35126 41604 44902 72177 44032 38606 32482 69347 31670 35207 42016 26571 28984 43478 24203 52937 46579 Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate 33703 34129 33759 30387 24297 48558 25379 31888 41713 28002 29619 30707 36890 31894 37461 36554 24743 39502 33224 31730 33016 22327 30970 16968 36770 25725 28012 33637 19486 32898 19934 41295 42595 37328 32082 34144 20066 17332 43925 39497 31927 32995 Diethyl sebacate 123634 99924 42350 72098 264591 211240 55804 124398 85833 99749 89929 120343 211484 113816 110589 204285 140435 152138 119777 234562 58000 92968 100660 71004 95148 84256 91422 95489 275603 173941 117781 115355 219640 261156 211706 89436 89996 194006 119700 109993 119644 55097 109281 Dikegulac acid 113747 226376 873056 116778 15180 685304 0 62493 190154 135852 130373 1144115 330834 163824 1309046 29682 22013 106191 130537 155946 101856 124141 19612 42644 0 4443536 107686 109110 0 207607 27879 0 520261 4212460 293062 26658 0 243579 22273 114701 17264 482914 410773 Dimethocaine 60237 75516 115386 83913 67895 114383 146014 127386 148997 111283 139920 179770 134634 138448 116697 119083 128289 146224 83402 139091 101070 219976 75899 136314 90705 133162 152684 186427 54991 91711 155281 180674 148797 101220 103542 170236 175875 126685 69372 153883 330048 103299 100340 Dimethyl sebacate 41469 41937 27733 323426 44696 37961 40078 174616 Dimethyldioctadecylammonium cation 272923 1485386 1086130 381362 85177 154068 2572546 2974200 270630 1927282 2776330 186481 2090335 1229038 2097838 719070 2529792 2566985 1595534 1206686 668256 2469903 1334132 3268384 416848 1381010 297155 1106172 369618 1126006 644312 1498653 186274 321209 808496 214229 441710 357900 1132441 907070 362627 686991 2905854 Di-n-butyl phthalate 921452 2066959 1740036 850886 1444795 2778166 3334401 2281411 414209 1837939 1365692 11477475 2143986 2719970 3630128 763157 2516028 196929 5054145 2183748 1594225 1705353 1593337 1686111 1125320 3253475 1019976 2073054 1882831 5987912 1020360 2475520 1560819 604117 1898346 217363 2171065 2179749 1044996 257667 1136905 2758382 1862940 Dioctyl Phthalate 45791 35011 50543 32747 57698 37824 74062 38232 35784 40079 22029 43231 33580 42836 52067 42818 34861 42247 40817 42803 54077 29358 49031 43236 38103 41577 51266 87549 35831 36912 41105 30375 38742 54610 32452 49246 Dipropyl phthalate 37485 191772 189257 36612 10679 73237 306955 145469 135797 126957 295013 121395 172167 46640 286904 79708 175112 68869 125530 115799 112177 213979 47160 206956 56833 281499 123900 54095 84209 153306 95567 60351 94811 200770 122352 77236 43299 93765 38065 105198 42290 199917 106171 Disulfiram 24073 24353 22381 29540 23047 24177 19191 49133 26939 24651 24918 35134 25975 25760 28615 51836 23413 23722 26109 26253 23670 26741 15378 21930 39777 15736 27255 31322 23451 26240 25747 DL-2-Aminocaprylic acid 558569 979597 354944 720966 538409 623814 832785 911355 606072 1161967 1301170 327289 833067 1396418 1178145 776362 799887 738084 1809424 1085087 598504 1218733 537520 833558 667603 1099387 856692 755275 1475244 826963 500243 181954 394241 551313 1504698 680782 576613 887522 434812 933446 347146 923530 2205114 DL-2-Fluorophenylglycine 62501 168358 109326 48282 0 126058 242531 250452 101403 62142 256509 1372501 553554 1654300 290037 131599 1238410 133710 79695 204218 105391 58098 28658 296164 61542 1171449 375935 2132329 200995 126084 86533 55309 128820 345823 229717 106549 157282 99573 81782 91176 95458 1529492 106452 DL-2-Methylglutamic acid 26169 35715 DL-Benzylsuccinic acid 206708 210767 242578 187387 144782 178921 139546 201380 238152 234689 224341 367526 265578 232636 276395 265525 268063 286165 193085 265599 218547 265797 215926 279314 234344 245570 224143 240833 249325 254675 278546 111041 284257 249695 232194 254016 251797 236860 311728 244541 264030 245245 383433 DL-Cystathionine 143540 3239930 13190098 311818 85758 1007712 2677711 3478202 428221 493961 1146137 4784877 220636 912368 7832510 708809 776304 162420 15294482 1369557 1786274 1736566 482189 180717 4940342 614990 3347398 1516124 10218367 2462804 1607360 920130 632597 1954323 1545824 576902 583289 406894 71059 369522 123140 19684732 310844 DL-Indole-3-lactic acid 2393724 9908399 7473375 2733998 2590636 5271387 6501530 8048762 3858275 13993066 4960107 30227426 53362772 5171224 4814018 1938448 24460034 1721167 13934766 16595553 4264318 19831798 4176411 22187818 2515141 37250892 5435714 44845028 4671834 6388810 14315542 3303497 5114232 5602858 4644574 2067780 1505735 3892333 6388340 2533118 2009597 13303917 2830631 DL-Kavain 10225 11716 14082 11050 9980 10975 9634 13001 12972 DL-Lanthionine 7953518 2857756 2359913 1377860 6923509 2158221 9308583 8254870 3835694 1409612 5421930 2308076 3834565 4545435 10534607 3353742 3869954 1708795 11410282 3198636 16176345 3902028 1423818 1346040 2553967 11450611 8239610 4529853 3804310 13447377 679124 6252756 8223182 2683431 11988995 1573324 1637613 1655780 1057996 1609471 1024266 9016426 2983110 DL-Mevalonic acid lactone 352446 15681561 2104824 243342 11035 1280108 205411 2973798 145632 526153 8529632 19746460 2059175 7110530 1876272 1117995 1714256 1639346 2386137 1380082 512972 316354 276239 1276321 260346 2144644 2389566 3605083 828272 1447069 1433680 1030763 291595 1175293 1873102 1456336 1182100 2380282 320667 1603523 33354 9006223 1389192 DL-Normetanephrine 139848 282034 338748 120372 24218 196645 258600 285905 309038 186084 472961 1295663 575978 1505294 605826 214150 888005 452739 124740 225014 203245 142886 118478 520390 188236 1673473 729866 2084727 219280 116548 363500 117453 168500 561939 197254 367568 350501 123710 148900 231056 139032 766223 376420 DL-Pipecolinic acid 257234 510839 601634 234780 132976 382291 964391 437814 335236 414926 642953 1731979 1054481 2608843 1184327 353853 1454486 476464 316701 449030 337866 427350 144423 622951 338292 3100190 1396494 3370386 327008 338336 424230 234181 353929 1071969 479218 433969 364804 299530 268888 355774 301425 1110270 429462 DL-Pyroglutamic acid 288233 472732 284293 553542 315824 840837 447006 263631 391733 401210 237843 201159 832543 173459 729746 339590 862394 338503 649106 349967 251569 321477 252145 309764 171515 588276 697476 281830 862882 902513 1317028 118737 338048 415365 236133 193584 638756 301999 496706 602920 175427 606256 370278 DL-Sulforaphane N-acetyl-L-cysteine 308516 588006 1996990 351156 102302 605258 1144811 1134133 448223 527608 2609891 815491 2254414 2235002 1189020 510663 2141184 991751 1277779 451708 577320 1026184 278162 1152046 532250 2529616 1236785 1763507 643466 766571 619189 440682 738284 1452566 1749684 578584 415169 1520054 365673 611520 575937 1208181 1391966 DL-Threonine methyl ester 551808 608550 536448 413449 613136 664789 536517 567552 617661 714387 512467 655075 642956 370273 465978 648818 692486 581382 700908 443670 764678 453796 631984 656029 522958 599425 658500 715801 547733 623050 462193 494521 873249 795476 407245 463257 738927 620631 502928 504187 650261 432702 960847 DMSO 38433 36126 38095 44954 43488 42405 Doxepin 98089 89586 96426 159241 160706 82297 102997 73833 119333 48942 52430 98732 91172 84825 116159 96398 17203 81971 68704 68216 78935 49572 123862 152740 92841 116662 107916 67774 84957 71613 57193 13177 69207 114697 96456 103491 90041 113115 74299 83398 66072 62843 77168 D-Pipecolinic acid 1437112 1170270 863027 280610 190461 481967 1047576 527511 273462 915219 1101711 2298100 866400 1675943 2717344 578299 1140499 443030 481537 925724 446060 2832589 290697 1550078 508736 1689261 1632158 1041919 428555 435026 999262 871725 304509 706647 338267 560292 491674 1042951 440464 590199 199867 884645 73464 D-Xylulose 932487 216509 212314 321512 146229 372695 253272 307934 280590 360994 202259 227520 281078 258788 152903 414903 251986 261405 450507 139101 298725 110052 232248 220214 360042 249955 334643 175263 172823 217351 146088 198979 293063 232544 212769 334035 277670 274899 267568 207168 223794 175831 242562 ectoine 206210 3915386 528584 459454 12991 880546 1030403 860478 1816216 591717 2902619 1732737 1492413 949515 2026803 429380 2742084 289441 844156 723671 490496 1435732 209664 2137155 235484 1209227 12883547 1879414 374494 303374 498526 173422 526926 663814 7320074 1000717 633568 2328400 97746 98606 20696644 919905 314078 Eicosenoic acid 72344 122177 117136 66678 49828 45038 33891 41493 113071 36153 355005 311775 51417 50010 387193 56866 305645 212378 26275 21664 40362 102140 43126 267091 37191 135799 72150 63818 32738 65840 42223 231955 49122 72899 45966 45076 35719 107792 32701 177485 264836 48557 46213 Enterolactone 64055 497594 313587 172233 95021 310362 224474 247801 90356 209109 959276 367210 290874 1182062 204256 253097 297675 203063 276927 501213 724682 511184 133615 249808 165840 236478 112177 219163 268100 682424 182927 344153 200498 336605 394878 223228 367084 233699 191576 158580 204727 354390 313054 Erlose 47545 46220 37855 34659 34980 311298 44613 39043 28546 37203 363597 36034 36218 62697 31045 39907 38573 27158 52887 55242 114241 48681 30682 42579 56330 40253 31977 36692 63489 83320 Ethyl 4-amino-1-piperidinecarboxylate 253891 486181 209853 224544 365292 234111 789053 313873 204688 323981 491894 199398 304333 902408 212068 328141 267165 769342 347883 178472 278101 330756 252337 1500750 246895 292538 335454 1286730 460506 562081 453594 322493 218247 310120 250932 314306 487996 262982 1453724 619126 282931 779939 416610 Ethyldiethanolamine 315183 6150086 15990468 4044370 66399 2203862 412930 8820425 463336 2038868 33694824 7535334 5288962 8691404 24455594 4435230 4078392 5283418 4951478 5800306 535014 14455935 1409167 4122046 6416934 5757478 15472878 31685850 6155242 1812226 4069446 132343568 406843616 203869 787576 6479690 325426 9003796 3911728 22161796 2782990 16967254 9719895 Etilefrine 1827252 2926751 2125372 428111 1793923 2175290 2887553 3515064 4654010 1523920 3306897 1807719 3325374 3807722 2225174 3607257 1774142 2290210 1935698 4025152 1570110 3029504 2972097 3097158 1566053 2538110 3872241 1702478 4203686 2667934 3261944 4044873 2674745 2001263 2336541 2804773 1995661 3583245 1557715 1540070 2849142 4128030 3324764 Fenchone 728985 726066 10509873 836025 363457 386044 1805721 897989 657969 831787 3850252 450098 3426721 2769147 1229542 852681 1425529 2644434 873556 590754 871806 762860 496847 1336854 976425 5955860 1856697 1227828 505434 1616610 728237 291528 572100 1043964 1726742 636699 732621 405427 507863 661327 2069454 527178 2508326 Fenirofibrate 306800 170766 160752 361499 75853 154944 2949002 162755 37264 157480 58012 286517 29067 168047 244364 27626 80396 179704 144744 601401 85542 466616 112290 83468 322553 142950 123159 221623 238348 15022 220530 106005 93734 32432 38459 465477 55995 151492 1044591 110747 71762 103632 97064 Fenuron 28893 193882 55014 62772 66081 75143 218233 363407 19101 72425 40905 14798 90015 103349 74643 81656 111192 281933 70328 Flucytosine 14346 33279 31260 58147 77818 49890 59698 31871 106349 99366 48983 18111 20405 820054 47184 14891 241742 51617 100002 21378 23731 43999 26319 43536 50106 38260 30683 41167 Formononetine 74139 108403 92576 91954 67006 64409 77570 52114 118761 62378 56374 107874 74938 87153 63791 108064 64168 697260 57897 62354 45221 58747 100022 62979 59976 96477 47812 60104 56347 69653 47623 98085 108150 129386 68392 52720 77417 134371 45479 92986 22303912 74923 43226 Gabapentin 24001 50334 25620 24033 22838 39380 35614 21704 37383 82915 36013 184605 33211 26455 86072 19504 28886 27041 180159 50639 30804 36365 23013 23686 22565 24258 38191 22134 Gabapentin related compound A 265068 3022938 202095600 106440 31955 198844 479246 1542039 168775824 31852 511736 45917 10363385 10291569 353992 309067 3193981 590624 1026109 304240 241752 12050210 168568 514864 267490 1533784 185168 682402 222742 994428 1172930 81962 26854236 336066 383424 2993003 51366092 318623 114508 279280 170340 610293 704306 Gallacetophenone 710412 667984 2666278 2512038 2358239 2522342 989250 2597923 901859 1126810 1062553 2365420 850184 2464560 2593254 750383 728997 1217612 902539 2572915 2538308 855764 849974 1017226 1056954 1008105 1084989 837468 2567917 923233 967442 2436234 796662 1662507 816344 800805 1149967 999245 803128 636097 2348960 2626302 2631151 gamma-Amino-n-butyric acid 50040 634585 643958 99954 13164 220769 200439 1463056 260568 54086 203037 783663 336740 4087080 639827 272545 519791 78164 343004 284632 223468 83973 53857 740049 85182 2166238 1084011 1768163 322765 227514 340638 60296 296053 224882 923147 215237 226250 267832 146946 148220 112228 3748045 206997 gamma-Glutamylleucine 16532 85845 13079 21738 22505 27677 11052 86552 15416 139291 40082 10342 22120 23549 58158 14132 31383 21363 375616 18181 79788 22927 51737 46124 19493 23714 66217 39527 50681 103701 80916 22500 75207 54717 41456 109154 108479 16833 55346 102399 Geranic acid 63270 79724 57077 80896 77709 49779 60136 48313 60276 37713 64684 147873 32580 60419 64897 73518 37460 184037 36169 41766 65125 27692 81621 34561 51866 60138 52653 77432 75092 49879 43265 105512 60577 61657 33964 88259 56396 38695 64246 113641 301406 63931 55075 Gln-Asn 511218 3054364 1215452 372583 196633 1143706 1791911 2599667 1428805 1033094 10201635 1374466 3196354 2037488 2010375 1422168 2692741 1146912 3478679 3422818 2601066 2218212 553893 3498426 564248 2294679 4783247 6725443 2298929 2471480 2715636 1260885 2347044 1331271 1723067 3184904 1715568 2301074 975443 2169913 1497939 2927400 2418523 Gln-Pro 5995693 18171126 1084751 3610479 676757 348245 9073282 16186353 440328 7599070 3748275 604384 22613818 1661084 2381988 1699326 22825502 8846194 7540082 318096 467242 29135760 1852072 16424859 7595994 1450629 7862568 12437476 9578077 579873 13069463 18636704 387038 866097 4612289 3882348 88747 9456268 11519204 7530498 574194 14302883 1001493 Glu-His 39253004 122107368 146714400 56898060 17157954 53699568 137378544 154425104 112844008 72580984 200493312 184785824 248049056 212114176 232190352 72501848 191218464 82488056 102791944 83660664 88206736 129302072 30433170 217901520 84017744 255028128 132120712 216277200 71459152 105693944 81099216 60590088 83913056 147340624 131610560 81344344 70399824 99498760 60584204 58837760 74123984 135282208 97092936 Glutamine 104960 391132 323818 38592 832700 758077 69952 139433 1098576 151542 598864 1499402 392416 144656 1163066 76058 95676 557438 11230 706660 15585 453322 121879 213839 407691 286633 189216 42412 294355 713800 37836 59565 186168 168647 685739 175234 477657 145250 518338 527686 Glycerophosphocholine 2908464 1573776 15149751 1595828 1719061 1637740 1961131 2280165 2510154 1706890 1591068 1600050 15222006 15056737 1698844 1913343 1575302 1754060 1884765 15297500 2000189 2106599 1992567 2440359 1812253 15205621 2503098 2347734 15348500 2005248 16157881 2094916 2669207 15423137 1111112 2200945 15217328 1343138 2219195 2300456 1111041 15307303 2060288 Glycine 29617 59260 74658 41937 105421 79798 14540 16861 26685 22730 19678 1367567 11187 Glycodeoxycholic acid 32489 71874 77018 54045 58616 79445 44560 45588 53319 55319 1155872 47439 50843 55254 64771 11349 54886 117929 36045 48896 117769 43881 35410 61580 57985 520886 32992 66502 556696 102054 77800 474092 77813 76995 44732 46474 63351 499740 52986 45984 45440 Glycyltyrosine 17630 17521 17259 19633 55182 21059 22923 34241 21584 32667 14048 13926 18594 24308 24271 21101 19403 53954 Gly-Pro 20141 254951 87081 144653 68814 187470 123945 123268 22038 42499 39831 309705 Guanidinoacetic acid 1022174 1045920 864408 1453049 867994 1065248 1500057 772702 956651 974633 908387 1164851 1114336 751530 1194520 1383150 867690 904041 1107944 1415166 1298421 765725 2459619 2155326 849360 966203 932012 539594 2543762 1261975 1017402 1062987 1217991 2272509 1182553 653409 816879 1017517 1131941 703210 1139092 1068634 1515977 Guanidinopropionic acid 286388 1160761 375879 204948 136346 193847 332242 679385 1288204 205871 2068184 682536 1650212 758837 938485 486791 1451804 429348 1169932 331370 616763 1638786 111117 318190 275543 731080 854909 620565 220789 336562 419011 61255 201456 284113 599566 706502 1070773 706403 282791 193512 723515 353152 1322746 Guanidinosuccinic acid 134246 354529 186023 115388 29303 194896 237707 634586 879925 180155 239754 1401340 396309 121799 433633 81101 185425 7678966 92849 190964 84412 85339 79851 281033 100671 349244 293427 244536 258465 218247 272670 535538 51267 761546 179003 110785 246647 249288 63896 124921 1221690 871232 47797 Guanine 4222060 8322053 9421469 4254875 1545497 5212861 11424522 11943504 7662106 6584979 15654402 21579738 17395708 28911264 25276458 6217639 22072866 13463463 7417274 7596336 5202393 10746551 2782376 14861636 6949646 28299214 16396369 22677900 4674722 5469863 8242199 5869382 4707538 19323296 11880044 11343857 5253419 7769420 5290118 4545960 7164062 10201981 8111648 Guanylurea 2827666 3194718 2192042 3232154 4502352 2179574 3431596 3900636 3778362 3273498 4410900 2394416 3165570 5077286 2640570 3920816 4381820 3604464 4143856 2864738 2686998 3305912 3945168 3560872 3948234 3249852 3439330 3982636 3342404 3374086 3699084 4368616 4787418 3849462 24395790 3671466 1792394 4135606 3361186 4099160 3748844 4818294 3660464 Helicid 111897 119720 283200 58855 110945 47526 147154 138327 386633 88992 136626 219610 91316 70511 261585 289474 758790 285280 232434 129288 65227 88916 68723 320398 92182 208738 281184 236328 108813 121891 269769 194888 134843 267605 120330 153849 281118 246329 96497 133877 180146 209197 126768 Heptadecasphing-4-enine 359844 853228 462533 579848 1267268 1626881 647703 534502 1362183 51311 1248053 37097 1340234 1244236 418388 504369 418512 428033 960805 1312787 960468 434809 498269 511254 416594 1508192 544219 1000706 452223 835029 399092 552393 1345871 62868 821809 344951 297261 1194267 953190 545324 1258194 1084216 457688 Heptanedioic acid, 1-(2-cyclopentylidenehydrazide) 128230 217526 29433 27662 34221 43624 Heptanedioic acid, 1-[2-[(2-carboxyphenyl)methylene]hydrazide] 30628 12462834 24667 Hexadecyltrimethylammonium cation 78033 125437 76130 84095 106482 65742 86745 82490 138336 74361 51464 96723 110314 70657 69771 41836 89975 182549 57366 85141 68840 82098 35507 35076 32458 47784 44462 38426 30296 37130 80704 43664 27784 38756 78298 41863 50847 38886 35914 27349 43059 58802 41746 Hexaethylene glycol 347092 2140741 760642 850122 764643 1180247 2482142 1678363 789928 1057396 4678711 183487 197748 520452 852047 889247 269584 212396 3759212 2129746 1595175 916954 564884 136058 968699 614932 1352302 1386313 1364469 1114670 141671 253141 1336816 232696 1984544 274406 848682 221696 106817 258811 124251 1702649 777125 Hexamethylcyclotrisiloxane 8446545 10519956 26945344 6654398 1669059 14653335 18399184 30873906 18482236 10758724 31889116 66101324 37476556 42265472 55760084 9638766 23681782 18586186 119265 8775267 9837540 28445942 6649535 18214410 9379941 35155028 25323718 36174812 11333406 22700124 14746198 15731715 14648606 35537888 18357356 22057726 10063705 25550448 11314527 16655628 13196213 21302668 17304450 Hexanoyl-L-carnitine 478756 1596020 959218 455847 132289 237939 2110202 1049252 1284353 1152265 3303962 4596598 3768404 3528818 2395201 586969 2149532 62707 1507713 1112108 1204068 2325720 289306 2391349 1279754 3827867 1741372 2163654 65219 1146555 572909 737819 692158 1758359 1449757 715890 807616 1145747 439883 934960 713869 925861 1921396 Hippuric acid 62098 202248 52656 101822 50305 130503 378204 697472 43720 569526 104101 143396 185088 292636 5397736 213108 119926 303251 71264 243799 76348 3940791 44975 633058 264654 2202700 94837 60725 54292 306214 58902 148414 132663 44977 248807 82606 122429 320668 488731 113818 His-Gly 47246 307759 125610 122726 26584 1828094 32707 41835 27551 74043 75074 35935 184511 34065 254602 801060 His-Pro 1815675 1185492 2981972 1750312 782682 1543088 4322718 3520465 1501163 868300 3568561 2595734 2235437 4839614 224881 1659694 13219040 3038946 2603465 2218088 1326560 2398804 1248602 1392431 2311849 5330468 3724936 3733625 2463709 2428182 3821632 2928480 5487784 6583138 2716530 1590472 544493 3160064 507377 750875 2472195 1407877 2309571 Histamine 1758575 8761567 6586194 1498408 252761 2050806 2069880 2611898 4230916 1415850 6847444 4635908 2710066 22161686 11266893 526417 3381782 1844486 2308774 1879329 8464490 2659690 1108377 1721993 2338937 8324188 5218765 7509770 2821228 2351024 2171180 798382 1839623 5427545 4589240 1391705 360429 415277 685876 373443 1076228 7315214 2165958 Histidine 38409 156905 55385 101417 125498 68421 121159 129153 201314 78398 52934 113866 105293 120318 148766 71859 86855 80016 106034 130350 57909 120771 66427 92320 102146 79950 107153 76270 77345 88232 97103 98251 130823 96112 102045 116810 62975 145233 127932 69870 74695 119409 68642 Homoserine 28365 63520 51439 153452 48883 46474 82213 46496 62517 40134 98974 84681 64299 37655 45574 50468 44657 442103 50677 51381 59005 74398 55932 44184 65827 57290 59677 42291 53528 61107 36561 56175 74090 74346 47674 76892 73863 50335 48946 88978 343480 42557 33859 Hypoxanthine 29694 91801 0 70407 48679 81665 52608 32680 28690 110577 226084 68569 189260 222294 150976 875342 125245 141910 157954 255715 30539 229918 41393 34957 36189 146623 76661 46546 118860 152847 80954 146521 254028 137944 203984 32415 26096 53154 20383 78704 21395 161387 167753 Imazapic 89536 772543 375721 133370 18459 220470 10533572 701518 2667279 221714 3683904 204058 5080484 1203639 1034349 4416550 1261509 3265205 499818 550260 252227 2691165 313835 521352 189517 1668727 3150238 16572677 273063 141942 1242529 116093 154886 214989 696541 166953 1283636 281683 145772 275844 455505 1199076 2530971 Imipramine N-oxide 611496 305191 446837 390879 420540 688800 317303 567731 253854 714837 462353 399269 560594 414178 384977 214613 207839 751350 163971 332260 429384 488308 905945 406007 439492 462283 606091 447954 209830 105480 383814 419563 397200 345745 227184 352730 157833 274767 306085 370188 612426 Imperatorin 174853 636447 962304 276969 95632 582586 657876 580982 353374 356249 804635 638894 769642 1129626 1220940 289190 1418038 332242 396301 381118 433311 828001 256304 808624 407196 1212174 559737 886216 306765 561590 375195 883652 413494 793599 1399964 444209 252447 431628 229200 183337 617441 499593 459872 Indole-3-carboxaldehyde B 187625 132018 149271 164029 232225 228895 190152 176883 336207 139382 234750 143461 201801 237122 134276 134103 154546 226073 176755 234944 192980 246783 264339 227780 216918 102990 261610 171826 224126 300565 172124 191922 211490 187747 164554 286930 279296 264081 234243 199570 272263 212896 184357 Indole-3-carboxylic acid 290376 67001 39009 266756 314120 45258 60976 49543 332078 42050 51289 79891 250909 37070 45649 51634 Inosine 509635 512244 396489 309311 356469 215147 281710 377101 468475 571034 351004 211121 296091 487726 419783 343136 255114 456234 377328 1984074 344295 474811 360897 458271 356715 292867 240540 471884 425961 311489 503147 348989 364229 370897 481853 398569 483396 299852 1994934 339284 229154 412136 368014 Isocytosine 43199856 132408216 175923664 70607792 21226512 80683960 132046696 164801152 141478144 89707176 147668384 221102352 217618176 204709312 206538464 78299896 214625696 111926072 118248344 82834152 95509360 142452048 45012896 176815200 82157520 222459936 227829664 424633056 60898972 81414928 93095320 52300628 90593048 135769376 116101904 104461920 83799344 103757560 60737192 72282664 82225256 246339952 107468584 Isoleucine 37615 1964341 210537 246395 28921 1369848 51998 1957783 81657 168037 972153 790518 3656640 1781936 482532 114351 101001 300727 134168 85842 107947 43190 81167 113072 33812 320970 718759 145658 80213 134720 76626 528210 106512 154636 100128 45977 63787 229448 36797 80700 132974 160455 53568 Isomaltose 154400 428193 922917 92072 66024 496471 206556 131003 417575 955542 1404978 139150 69635 98916 127969 470885 87196 907797 605499 107721 189638 108349 85895 105131 349115 95843 320590 387754 68052 249383 172453 1054353 116488 219347 179829 85090 57362 587118 554728 1160815 1557558 412942 1403852 isoquinoline 478584 466357 394663 418315 555455 290476 4944019 2018703 362504 131974 647443 474296 558116 1283476 905720 676176 164562 371809 457185 2250237 305511 705083 191393 296507 94805 660084 438884 238847 278814 200548 180569 288930 230288 485013 268585 246947 215515 1547488 374567 487005 535245 253557 585424 Isovaleryl-L-carnitine 543332 1698841 1059206 694529 222332 1009506 1734385 1576390 410376 328144 475863 644811 899864 2151558 1354197 863235 2279477 960970 787948 115330 439360 1297794 499101 1243632 894635 382318 1481536 533820 1478316 857391 951695 966707 268462 955464 934154 980558 923186 1198795 706032 193516 1071524 1621561 869656 Jasmine lactone 119466 336835 165401 125815 75622 82677 298846 403714 39934 499398 322150 255860 520215 1003925 88997 895847 70016 37839 294678 67917 65700 79348 629404 41787 517892 587991 758107 296680 63980 797426 988067 71133 77093 123566 129372 36438 305304 164073 140219 332608 767054 149191 Jasmonic acid 29492 26462 32292 31492 Ketamine 129199 81008 88420 120325 86412 90987 137540 157001 117293 136101 117890 104170 117619 162890 153006 146691 119106 105372 106821 142698 124263 97138 92898 129154 87379 105677 125247 101632 116186 149550 124319 143673 118608 124281 61227 88943 113370 94879 255757 163797 126755 111936 124721 Kynurenic acid 23694 31212 23032 52209 26145 26495 17250 28494 43191 42099 35537 26288 30259 31676 34508 33190 32355 24082 24398 18265 28971 23084 28671 29312 41476 32481 31544 27109 29623 26730 62144 37195 43698 40912 23935 20708 56288 33485 28494 Kynurenine 16174 59346 78755 18071 29689 20244 192734 13956 46650 17707 84748 14770 51411 399708 62016 15043 29390 L-2-Aminobutyric acid 180821 346761 406199 214506 49955 12325 331518 518830 581078 281700 446309 579498 357084 523686 1062742 304684 418411 325682 304547 230700 222278 445722 101386 454004 300905 623431 535350 340873 283724 222920 358763 206688 262100 559977 283752 273478 172229 381654 333343 197797 287890 398444 303956 Lactose 268099 729405 1288929 221788 90888 531129 322568 299853 1039440 338750 303167 936996 335346 745186 873967 161882 508943 561259 755260 101950 518216 1248097 89074 356833 559055 353428 465400 407684 464963 273386 268166 504799 394411 3259786 990257 298022 203268 114382 55909 97988 225098 399781 320742 Lanosterol 412515 822394 2890279 510242 1693479 825851 2329339 1612545 442286 687548 1646278 2850900 988641 723682 688128 2770618 755831 296909 L-Arginine, methyl ester 120798 378136 85473 140422 143495 133511 121931 94809 96888 426375 160298 190783 121871 145345 196164 110410 165391 155686 122778 273419 136599 179133 121565 173960 201098 123355 400928 188002 154642 161947 342281 140655 181020 110312 106936 171775 350938 185142 132546 188214 400195 142896 157402 Lauric acid diethanolamide 1496624 1458595 3327712 1208042 369341 810155 1910454 848914 3227688 1879061 2331928 900978 2960474 2550322 1823679 1169774 1658399 19505 2089683 1382935 2131689 967773 816372 2337486 3259340 2843289 1748060 2926404 29571 2346431 1196002 943583 1960642 1741039 3801602 1502406 2624752 1338981 1052786 1220587 1729727 849457 1992852 Lauric isopropanolamide 615793 8387804 13487858 647089 53607 428846 12583769 9600357 3619897 2776352 18839582 17315024 15696142 26291286 20684714 1848590 8741632 4395726 7171398 3754677 2383692 5864414 332445 7628591 1795726 36585664 9786776 17430406 2140656 3748063 4662009 863243 2585509 7533762 10432331 4898005 1453976 3036520 953930 2148295 1961873 15487773 4695978 L-Carnitine 186331 209603 166101 184542 106611 73157 294697 85300 45237 143927 189856 59667 43877 335014 41044 125687 83384 420812 202048 187558 149349 75281 59088 469425 84478 70622 118878 488909 185921 163368 140877 191461 86058 177821 144098 126298 193992 99805 473869 204331 157815 339994 203469 L-Cysteine-glutathione disulfide 56355 108517 118114 59453 14429 174529 118179 240567 84567 29979 186091 2603259 517111 902715 147283 133398 1115179 99011 169558 175637 74540 63209 49231 262143 63270 839571 1020613 2974207 53427 130312 57173 64219 169987 56981 156320 73921 173029 64043 103344 64105 67223 104676 75184 Lewis A trisaccharide 1077384 26226 L-Glutamine 167071 248152 189563 413508 163121 457580 246629 271534 669496 163179 247598 208149 236034 325671 657635 250202 200814 158876 640526 178770 735130 177831 122464 291051 327486 722466 167704 137429 497713 269964 227493 178203 406915 159546 686957 342434 291184 187933 184327 1125742 170043 382047 214019 L-Glutarylcarnitine 1554584 5332526 3379368 2063828 200934 5468646 3954924 9172675 4492778 3077805 2831797 2631242 3529766 4603993 17224648 1983829 2821488 2460363 5906674 1543268 6157864 3606686 2213570 4684614 1926427 5568140 3213608 3391991 3741704 1906987 3236542 2463508 1571438 2877021 4891003 1913608 7966792 2987694 1555551 3032280 1803563 5649741 8230920 L-Homocitrulline 8695301 18986510 8670804 7943568 3687402 2888758 12024558 10579480 13162518 5005020 7546088 4335094 10118423 22391564 5696312 4694286 7741898 4801322 42000592 10079813 16878834 32035920 8573271 5260489 10039153 25468044 6732638 29244860 13052343 11071247 1768639 2564876 9346209 2542436 27011854 2999942 4546922 29291240 2264168 7382326 2806181 25331484 10092294 L-Hydroxyarginine 44518 83798 121505 54041 9153 17767 404456 9346615 201271 618985 2185006 93162 1732930 346869 877390 266178 221381 81309 5318286 205764 54842 1516724 74143 161005 148149 392277 2466194 1752846 1614560 756552 1008498 63277 1362116 0 176664 456366 242928 439235 0 1510036 55874 731071 124932 Linoleic acid 51951 46758 40864 47998 38541 57279 45966 43509 40253 51272 50046 42793 33796 73757 42485 54051 46549 57930 38264 52429 43496 48325 43208 40915 42134 45314 35627 49190 61627 L-Propionylcarnitine 7129070 12959373 24001156 8914780 2617100 11935869 18739188 22037488 12244245 11774627 24993752 17285990 38684648 38407368 19980874 10362120 12508354 15202226 14892598 9575845 13584202 17726472 5733005 14914250 11239094 35751316 13515761 18750332 8507015 13721930 12490628 10575546 12481850 10029375 24396652 12645416 9515828 18101362 8314848 13255028 9457275 10811622 14977611 L-Saccharopine 192084 471716 348774 298619 2100550 296457 329747 223177 674841 396635 356361 496065 372875 227611 409957 2078910 262958 283978 334298 1905054 277834 1947768 415597 287096 412966 372732 340651 307058 494909 588018 253437 398104 462145 583785 300609 409342 272953 341309 219563 291173 1383676 329029 346484 L-Serine 1579438 1374519 17357976 1371555 684419 2097341 165869 180673 0 1370467 150148 4455291 7096107 401030 16800664 80408 0 582940 2867207 1132156 302621 16783548 290759 1054184 219891 10615613 1910394 1904701 247864 902208 689544 96334 10391927 3282390 1927287 822535 93296 2476978 294640 5849733 343954 3359667 2772151 L-Tryptophan 2561929 68738928 35903448 6247345 933795 2696776 37409396 28866280 7594120 12189681 36107516 2149424 7463942 20770300 41458772 9511328 2473003 5361620 48793344 6447923 8467557 15573810 4117347 3794293 19209688 11254912 22816532 6160992 50566384 10061526 10724798 5960146 30509836 8721723 13150177 4487428 4454830 2987947 8244182 2084320 3036787 70218816 11614422 L-Tyrosine 175036 220043 199878 145018 102896 120495 195435 124462 401967 112511 106954 463557 143395 348466 317781 392395 252925 397440 177840 201186 147833 165552 95772 326355 86132 275250 199820 165911 115730 148827 354993 363966 138928 103398 94126 367926 208114 158974 174409 121498 673367 177443 161403 Lysine 31069 57503 73817 54072 56396 49883 55462 50008 39394 19905 36923 41839 85640 34518 868535 47552 57727 32489 40087 30414 48989 39576 45497 45016 55718 50306 36432 51457 78350 56948 59668 59488 41163 44889 35718 30851 705920 66400 54023 63512 41429 37280 47451 Mafenide 311396 544849 468014 275557 554700 639665 308807 382225 349325 430987 2382408 2350246 227805 356869 2405224 328093 623219 2450230 507129 466776 461508 510707 379497 337412 475474 591797 2364192 2435869 2551916 2624130 678736 478879 445661 302769 394088 260168 2781347 522282 2290678 411138 2380585 2666866 494373 Malonyl-L-carnitine 2169706 1541189 908685 856901 158985 1321106 1589610 387685 646962 746028 332879 595422 1371410 1040403 3824942 315968 1612863 527655 2534859 1128810 153122 553264 1063255 273646 3651390 24968150 453928 3701356 3440586 922324 324154 381659 5627668 2575495 1120022 619640 583815 571335 231174 134071 997375 7416193 1035646 Maltitol 13300 21569 27996 22784 15093 43456 53009 101302 152865 76450 101835 473602 32167 90073 52036 26663 15811 475333 1076462 799877 432772 24863 250269 93672 35508 23211 26677 23417 20683 34880 238653 314371 494436 Melamine 505202 1657982 544117 358686 275860 1286622 1079277 1689853 514696 1446885 1768074 833045 535187 2081074 1507241 749625 441837 861461 1674893 2519456 1081446 1422448 493239 735318 800476 1364876 364536 446480 1434029 1403515 220434 1384970 3006414 596804 1539343 860103 339887 1103058 307889 1140277 118697 1274382 1245623 Melibiose 113732 2303026 186863 1322785 58778 223166 326972 676709 0 713288 987976 298488 1173942 755122 4261955 383827 266928 335379 1211180 1568928 144951 1036363 257726 1039259 337523 553687 505893 300039 160264 462478 1404769 512730 652308 1094798 251885 212372 190533 558839 196251 429267 31947 604767 590176 Mesterolone 153577 120322 201971 169254 52545 62542 555155 320022 279517 179632 224065 526030 326948 495715 379121 125071 289660 1069128 93558 137888 76050 238598 57772 400437 166051 273300 277789 264404 173230 116799 166731 180163 137897 421827 202815 124178 122452 129082 96362 114779 88392 236901 156346 Methacholine cation 53929 388083 666930 64600 12808 539878 201742 229386 165117 216066 782759 1630058 351974 2775135 1849541 64302 202424 159081 138364 68037 174770 229604 82068 226263 110165 1071657 363865 982991 214263 245444 225665 204810 127906 1564098 401323 139568 110098 319344 145110 123931 63700 503733 152499 Methanone, (1-butyl-1H-indol-3-yl)(4-methoxyphenyl)- 83561 118352 238003 88226 63575 114765 165644 272449 145182 178985 264451 319188 443800 336563 509295 132284 400835 323201 180489 237305 165981 317415 73804 476831 171261 360823 286560 350992 131311 283652 96320 69583 175756 333699 208221 98900 48621 293260 134358 76309 119114 268864 410811 Methioninesulfoxide A 51173 56331 62848 52720 60479 49352 65060 62954 52979 53606 56258 71051 33667 52581 49518 60163 48079 46800 105173 55916 57213 55359 55637 55955 58674 Methohexital 115890 75716 111555 80262 133825 131046 99604 85893 190351 73013 141613 93484 141796 129880 62538 60238 95652 143959 89197 131400 109424 148273 120730 112172 111061 47336 146891 106852 130038 180591 101272 92832 156704 95162 83600 145078 145717 145465 134312 116821 151788 102050 93620 Methoxamine 185175 244178 323266 233386 728760 197736 181890 236812 459632 224971 313014 234933 354683 284655 160295 193721 385138 237203 180858 190867 271015 330037 152332 266483 240244 254948 341368 218289 234341 338509 288944 209537 294699 423336 275508 244382 166633 265693 193057 124265 381817 321740 269769 Methyl 4-hydroxybenzoate 831270 1725284 902357 596463 287226 168345 2358814 1740368 578303 1154003 2476759 2134287 2508932 2668304 2894945 259750 1293542 855739 458740 977370 173301 2422896 180912 3539902 909255 3066735 2031178 2182449 288804 82996 568958 419638 374898 813452 1297601 382697 366171 808247 751608 597868 2670667 478525 966335 Methylpalmitoleate 157131 83121 122605 123184 147302 142131 189818 153143 96894 102696 132705 89797 167014 192613 127751 134572 118040 152448 82951 123190 91628 98763 302954 140199 110348 29467 384064 137389 188175 108194 114284 143063 159638 125396 80843 312535 430483 234066 53463 163484 96595 101746 148166 Metoprolol acid 16338 12095 16833 14785 14110 17255 13923 15405 18964 16371 18212 17050 14297 12592 16981 20213 15441 13669 20796 28746 15188 15268 16131 20168 23079 14657 17135 22722 15227 15490 14824 Miglitol 2158250 9699465 16488094 7190822 492667 2725135 10347992 12491708 6859458 7412236 14705320 16025366 20253966 134167728 38100668 7803116 21196396 8897613 11021207 8818580 7709996 16775373 2722823 14629564 7800746 121093704 11268647 44556656 7833888 12732051 6801641 8217998 8251022 12070795 12419438 7949316 8847616 7933684 7792742 7440521 6621584 19986010 9793154 Mirtazapine 28136 39102 37400 30544 31605 23280 26429 27861 43094 57220 28527 29743 55495 30848 33260 40306 24445 53971 27210 21959 46184 16154 10905 32901 15290 36036 28184 12139 22323 26996 27781 12474 34048 19238 26823 34320 13004 24904 24878 33024 19769 25192 Moclobemide 46164 61776 167574 50657 82325 54739 129408 108579 126476 45136 67391 150541 91827 148935 148406 136923 127520 150460 105147 165794 77368 148743 76835 130554 42309 129853 130461 194677 84708 41763 153611 191983 168745 101292 73157 110848 141862 135656 41824 140027 291054 152322 84396 Myristoyl ethanolamide 115819 3519707 2160301 930954 60047 1619004 221372 1231508 246529 1100135 869018 6557607 1045751 934316 1291417 186863 1052339 627926 487673 1197340 221350 237095 210943 2106220 303301 17163006 6084749 2824191 7024272 534912 472118 831956 416168 343722 1931495 890239 557421 477383 1099265 651326 655787 16734436 4771720 N-(4-Aminobenzoyl)-L-glutamic acid 519676 178225 146326 2278001 131400 87907 3570572 8308679 584072 252319 9813745 20371268 10477172 11509132 20215674 6689604 16683413 971749 45227 9843414 0 547087 709371 19442228 158969 16240056 18556366 19448630 278541 1344276 18132808 3529212 276764 0 35393 11037604 7186340 9544502 13594355 7398910 13265852 16445774 12233388 N-(4-Hydroxyphenyl)propanamide 27501 99665 115167 78538 33542 61101 106846 126446 94197 75691 122900 85590 117880 223106 126158 58214 80136 89808 48394 258206 22963 164552 67342 260652 240743 178928 57237 118723 93682 96062 51937 67505 92937 45737 24811 82939 21870 43520 165909 116230 126647 N-(4-Piperidinyl)acetamide 20923 28234 18500 18521 61878 58873 100331 25382 74519 66939 31981 42919 39928 17129 29256 25193 89034 34236 18976 16024 45262 21649 26225 22898 111679 N-(Benzoylglycyl)glycinamide 30045054 94176744 48314792 18014128 2817285 22614166 76662160 40376288 59375784 36782768 34603272 80217944 114329440 65496472 145183008 20274852 94321848 26161172 53770268 26172044 30386776 37229512 39545360 54898416 35106572 197086000 66413580 52339768 67233336 84293168 39674452 15485570 33214406 142838672 80499072 38363776 20871604 37629004 17848786 23351982 45167008 93147824 72235920 N,N,N-Trimethyl-5-[(tricyclo[3.3.1.1(3,7)]dec-1-ylmethyl)amino]-1-pentanaminium cation 1573863 9533634 11612860 3826421 893542 3863643 7321120 13759481 8172106 4636317 13081070 12872799 9400608 17816212 16064983 4229370 9744285 4906084 10363960 5503817 6013628 8816114 1962240 9114295 4961692 7812850 13369862 16133598 9384453 7874814 6576720 7324730 11479443 8693133 6452166 4669032 3895976 5008656 2665830 2919065 3704146 15103933 8178259 N,N'-Diacetylchitobiose 91565 115137 76396 61307 314377 59512 67052 64160 53780 95857 83701 71546 94354 99633 83309 77072 75502 91831 78232 67910 128221 68306 96497 83296 149280 111595 92439 109851 90304 82867 90418 67732 71120 107766 97816 104324 81169 82044 109737 99255 107746 277968 63368 N,N-Dimethylarginine 25509 36167 31798 42343 30443 28800 26899 68104 69187 31274 45356 100548 183537 49930 40652 28734 25445 110138 34145 116652 49505 97340 41404 29637 29814 62964 N,N-Dimethyldodecylamine N-oxide 3111896 3930099 4088951 1593345 4113845 5846369 4317848 3505191 4425522 3751542 12986737 2529452 2640047 3063253 1666587 3219071 4286635 2327414 2966062 3596726 2247731 2073009 4178997 2544889 3611161 3754984 3110831 4186576 3335413 3833135 2795423 2395407 2999188 1764094 2489514 2399166 4133351 4891791 12850770 3271968 3947960 1968470 6678427 N,N-Dimethylguanosine 18377 19846 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 13657883 2943330 13777471 3270590 1824836 4469099 27939626 19267690 140014944 3690817 10265183 14164453 3014734 32819184 9784724 27920582 22548112 3652195 16645532 2880383 17731096 26943682 22519950 5619054 2026758 2462414 10633333 1459479 5724027 1687397 17943254 15866691 6100894 47785692 31902342 17159606 1512728 29039466 4651066 6955690 24822868 12707190 6228912 N-.alpha.-Acetyl-L-arginine 20523088 17922144 15009536 18644976 181375216 19758032 20804960 20079024 17447488 181307904 15215216 17811904 21257568 21852912 20702544 177568080 15997328 17221680 11688624 16541488 19318480 25412640 26059280 181307984 178354112 26174880 20279424 18739328 22945392 12252752 20996592 176650320 15550320 22975344 20856912 21494064 21231088 19492528 173684560 178969392 12608192 19118992 174587792 N.alpha.-Acetyl-L-lysine 741020 393304 210601 106162 115690 173351 99773 201738 21691 59059 120732 157683 102496 136831 85685 66838 136592 151986 675945 201035 67526 115148 107854 217293 93784 119242 85128 117618 225284 125335 393181 438649 120415 233604 118426 158294 16015 120427 135713 0 18633 46969 20660 N-.alpha.-Acetyl-L-ornithine 53086 214447 409776 143525 54322 195196 477690 260629 212176 142804 305692 130622 551413 425869 237676 50231 225090 269636 150503 128813 142484 257893 32163 329660 183497 517076 242951 325696 142803 122811 162668 285489 49035 355670 222837 186340 108401 122045 52262 91511 177686 357079 247539 N.alpha.-Methyl-L-lysine 695962 834597 618495 1713678 1915232 1921520 903727 1069578 837273 731894 1578325 842909 1133073 1664245 960564 1009485 1254564 1939140 1132836 781521 819058 702649 962952 902976 1078181 690102 955380 1036224 988872 1081849 1186105 609002 685478 819658 1130087 1447241 624559 962132 678193 682329 1089358 1250881 1001315 N2-Methylguanosine 19835 31794 47753 26501 27854 84344 48854 75020 151733 65679 202932 512406 651047 17520 30380 18240 104415 18928 272264 249555 786887 39098 36446 121110 31714 30449 15043 29427 51043 28434 212239 392174 36731 N5-(1-Iminoethyl)-L-ornithine 3179882 15511266 20934338 5697405 2847372 7428325 26687988 20983338 10664508 13243253 20811836 9322770 32971856 24647580 48563416 10715257 24292802 2247362 22487068 15225850 11863860 19790686 183316 23267796 9184277 57253784 19476908 19365234 18266468 13881840 6828650 7459764 15255539 18742158 29318504 6016799 8225982 11337142 5722410 9102777 9560192 32396052 13117633 N8-Acetylspermidine 30513 28075 33850 26079 41759 58087 44661 25841 30170 32739 34068 30934 24162 40687 29922 24507 46579 29711 31074 31928 29187 35079 35657 49638 35499 30403 39800 30021 34739 N-acetyl putrescine 34589 27071 48560 131007 31933 40952 29712 29696 46947 146554 35432 28180 31076 25126 26327 90840 40966 30534 33153 27251 27739 27607 48811 N-Acetyl-.beta.-D-mannosamine 126652 1799838 309138 542361 100340 195092 303126 406521 270234 173057 471064 1866962 741793 2387099 847623 253601 1170597 409927 393730 222862 1172652 446944 81728 498522 584716 2073152 1012151 2878586 602592 156969 439311 151278 203332 977431 245070 372255 601427 167871 129533 269095 194362 1381648 340401 N-Acetylaspartylglutamic acid 503020 1448136 76573 109080 57557 34922 806888 326218 40904 632459 64603 4041936 72655 218393 142381 97429 208703 48818 32108 51540892 85619 256760 67135 370663 219100 577895 190323 50124 130629 969762 378137 73315 161786 884471 60431 110441 85664 719077 16517 N-Acetyl-D-galactosaminitol 543537 1686979 1348643 806340 301829 2078302 1417117 1086365 197951 1161058 2285171 977571 1640203 1744890 1450559 865135 1117057 1873916 1471506 678466 698525 1469853 577993 754154 557503 933809 617405 1479914 740385 1480620 488041 3981231 631218 879946 592199 354954 304242 812260 648238 271238 650922 1124626 596168 N-Acetyl-D-glucosamine 244238 145956 313460 361993 310061 127259 210120 366807 136027 250898 82322 125042 276730 317248 270262 285243 213461 287240 180959 244962 278425 222835 135484 236525 216083 160962 244089 267769 184157 154473 219216 283683 146671 144956 213440 236376 164535 134335 253604 237980 204056 374502 352339 N-Acetyl-D-lactosamine 1687642 13734918 2880729 16265599 1440925 1114660 12635513 4386360 1916564 36277456 4652747 31395776 7015951 47605388 43594776 4033414 24844556 2427438 1436719 3036271 43997476 3649248 1041633 30443738 17388140 15215467 7444396 30584952 1673301 1598137 1838630 3641868 3934161 4702956 15503066 16223385 18981414 3663155 7547116 1507831 8390796 2600280 12872339 N-Acetyl-DL-leucine 154544 253111 132523 264656 227168 505499 178934 120417 89549 350584 87690 24464 828615 79963 123707 98364 490922 135918 294104 135853 182558 281791 584888 469811 710682 0 102192 147202 41226 767458 920841 20823 182042 146020 253696 115540 180434 156908 211892 974675 481558 1253380 650930 N-Acetyl-DL-valine 74113 392518 238911 38692 57224 1649487 1491482 261266 470447 77694 626376 126752 203879 6617356 150810 669830 189118 240836 40680 107201 49434 169380 80351 193734 92543 1003523 542306 134913 1190154 201183 250412 182969 116913 222751 168509 91143 68407 63590 95323 112695 132110 1303733 4754185 N-Acetyl-D-norleucine 117714 123601 677499 28275 43963 35363 38003 43019 265539 32191 41671 36409 24715 39142 32459 186694 41834 45973 41936 124126 40159 32859 35293 30225 31522 32265 152586 186722 N-Acetyl-epsilon-caprolactam (double check) 506178 480060 610024 441472 351218 41137 478021 384183 74027 247119 346221 762816 745428 225253 436492 462984 253630 286265 483926 792292 63918 356427 99310 781539 54616 342390 579838 244226 131284 563340 170761 277991 410628 389963 46589 389894 294013 508847 152316 295079 789575 541624 660638 N-Acetylglucosaminylasparagine 783548 692548 903813 856219 1147092 694311 637327 748569 848755 876638 521321 689416 777558 707821 565346 1492796 470628 757459 803121 1839971 592726 635708 543860 664362 611025 521711 749808 602651 826230 779923 1552143 617991 650121 473443 666522 591867 712278 606666 483341 496484 965746 684415 440247 N-Acetylhistamine 40225 96460 792325 62678 61159 97626 120852 151630 224096 127906 158869 131719 44584 298042 112475 105956 31487 137244 162000 21036 186250 93016 20764 27481 105525 0 75894 0 26493 48468 55561 104972 89607 168223 55033 62796 53682 105316 76659 69267 26469 57391 88721 N-Acetylhistidine 26435 15840 52104 30509 100355 15217 61289 48249 273010 225275 18577 12602 12192 54651 99345 17780 31532 21816 106063 39707 N-Acetyl-L-alanine 120158 431886 737297 455531 102510 403824 392862 274300 144007 683017 903173 162846 536575 447052 228851 189299 1263972 155089 524467 833146 627803 832721 150391 271446 224865 248082 471515 1145447 194055 231688 2182761 142223 374296 70825 191903 208514 180738 129879 550546 816721 915832 332748 154071 N-Acetyl-L-carnosine 3710052 10305802 33806804 5305014 1637994 8412584 13114420 16543197 4202390 7159361 40969272 32269806 20057854 32873206 46003624 9542632 16581704 14209547 12132255 9478385 8012400 12228927 4208417 28071342 8202508 21837688 25075982 21815996 5389360 11433194 9743416 4876403 9729549 30199960 10836567 9234849 7662270 13293402 7442934 7278920 11009543 13339029 12368580 N-Acetyl-L-tyrosine 158583 489929 418101 124765 37332 193802 591392 416615 128255 324721 1053386 157705 554223 389028 654708 210140 479609 248656 229731 442627 235543 382523 130100 415447 210363 141863 438437 597922 196942 212413 166863 244928 758400 333807 247168 221331 85372 235221 224601 167308 477996 406956 371235 N-Acetylneuraminic acid 110608 97653 71318 133387 92011 100948 78814 101448 121078 128343 77569 75400 99564 111879 93807 118230 121649 90765 104880 94784 67015 176006 84504 104500 112690 98401 88152 99998 146211 105823 137275 101398 70772 92129 106339 70062 89793 114409 67102 80822 121753 87028 102391 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy- 1865924 2326137 4812982 1411526 738855 1904416 2905360 1959296 2815157 2091488 4145522 3046721 4145563 2752046 3673456 1747370 2388018 3606876 2251769 3045235 2204001 3365229 1687193 2628091 1753914 4376804 4962197 3773258 2675582 3487412 1651323 1578748 1536461 5870009 2314386 1732388 869112 2048940 915339 1315281 2296821 6564288 3375206 N-Acetyl-p-fluoro-DL-phenylalanine 146918 1359417 362695 279748 165311 758524 486296 534202 717095 450378 2188099 1623766 892514 2152578 1025645 299188 913913 295989 651418 1288332 823570 816878 312882 727334 238014 349449 635215 337643 366720 714340 511723 768050 299421 535870 1023894 305731 255640 1582738 393586 371098 370130 523707 275391 N-Acetylphenylalanine 1112571 46267 154454 2086249 2726723 168843 1656223 2603533 2854301 2253039 94200 81161 2451086 3201687 371126 2291359 772548 1214107 N-alpha-methylhistamine 255201 576356 252867 197915 292526 252641 258635 332729 228395 315531 353606 290074 515701 261209 237207 636546 230150 288203 267451 189448 241251 393080 378430 338184 244773 252361 235826 206888 254557 594266 309357 321016 302827 247590 293629 301627 268808 235662 279384 246515 684506 591808 258689 N-Carboxyethyl-.gamma.-aminobutyric acid 159301 312427 264173 192959 125070 68442 390222 277789 174605 602719 529870 322733 477321 489642 63618 499196 355643 101461 457089 31544 265312 24633 868989 72080 748028 484607 113918 109930 36292 312796 292188 55989 149787 131755 107062 60107 188913 247612 71225 1006455 634053 327109 NCGC00169887-02!2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid 4302365 12770282 7349526 5712846 2906829 2618169 8058565 6340573 5115398 4998892 5616900 5753012 8678353 14715485 10778792 5091436 5870840 5020553 23096500 6728268 7787559 6553176 3653482 4264958 6280708 40361672 7627955 12459715 7387104 19944400 2766500 2668529 5952476 5220608 9490460 4008164 5363592 7346173 3700562 4950230 2924990 17840432 6316926 NCGC00380609-02!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one 907612 1566614 1056178 1419435 341309 660097 9534877 3640291 791309 909177 1454459 1162793 4016148 4469584 1336467 489635 6164230 736296 1729096 769598 5576599 12343383 1517732 1001219 1339336 4386848 4993901 15556436 5359384 1405590 792310 680480 920124 1289490 3298984 1151022 534667 3106176 364871 845848 1221195 2150432 3632471 NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 1523560 3430019 2316688 237366 79569 216932 1916445 3346387 2079658 1681490 3507115 7584928 4450690 11804609 2314100 1342250 8996069 1531868 1078728 1714537 2099490 484107 418771 3958384 750148 9257071 4647856 14018301 1874305 1662995 1612484 514230 1614948 16466390 2545150 1664891 3366636 1036371 419252 1475520 994286 5657082 1375980 N-Cinnamoylglycine 26793 31268 72360 125770 17112 34784 83438 725988 72818 645042 337408 297975 637275 1323764 310370 38536 307709 32300 41244 27338 1005921 45208 1439939 908396 1684769 39681 22725 661894 184010 30757 40970 66134 27455 45694 125282 94341 93012 356419 834355 178153 Neohesperidose 67140 146143 615326 319129 18439 145574 589638 173868 353772 174476 775169 418819 670667 523060 175557 82183 345291 95527 60520 934952 25073 183413 80626 1758136 75965 965440 855095 632774 30306 64944 867932 303619 104575 205324 255433 119748 52389 198186 151777 440708 736271 66362 186013 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 212922 175376 78419 60070 78770 378499 183307 145645 96163 239661 5915040 273662 396077 0 171473 212684 43109 115211 381299 209683 229640 72477 201584 70771 288418 66067 207665 203367 100292 199464 348791 72991 247436 63601 138367 74221 95039 63292 216576 0 0 0 20490 N-epsilon-Acetyllysine 77370 157823 150294 88614 79127 74753 174676 142571 142379 115567 87054 221319 136021 182954 689857 152748 190456 199170 201869 198107 81542 371654 72957 219415 90396 179956 173035 162141 83973 85659 185599 342861 118274 199587 128824 174676 237661 203780 121769 122904 356086 198625 83450 Nevirapine 177686 748578 1286298 218038 76625 536102 727150 715568 735547 433501 769759 1666205 1062928 10333315 2584738 303127 979064 367034 651964 314138 632611 379825 156291 1118676 363106 1858820 1315976 9226876 422801 575348 336534 354827 539457 1075641 1226223 502539 262495 679608 441551 244484 223186 1045584 392808 NG,NG-Dimethyl-L-arginine 116105 165509 91796 235118 72027 30620 96625 487834 83101 129187 329153 374910 90393 248824 344610 43710 1719510 94215 552054 53511 41058 113151 840639 39017 808863 571829 462563 83829 219115 359073 239827 41947 84991 181045 125135 88632 118155 266705 128416 390691 537574 336465 Nicotinamide 43466 116231 41501 150881 64708 56502 57875 51484 70372 36681 91329 124871 46764 79709 70327 47186 39646 192108 44172 46630 54839 65992 105559 63043 66915 86149 35102 66260 50295 79672 66007 73526 62571 60817 61492 61352 65752 39022 72005 112359 248956 62821 52787 Nicotinamide riboside cation 1365824 2553161 2026969 1419119 432071 1057056 2681547 4672569 2924524 1600683 4866408 8393426 5938272 10462131 4723402 1068840 3875307 1898690 3221932 3173770 807634 4719506 742961 5412099 1502702 3607183 5548256 10709945 1058378 3171834 3789080 1428000 1810864 10168313 2282896 1933949 1177813 5532272 1733732 1890122 1570329 2477121 1741561 Nifenazone 89421 648722 193417 81004 118062 154255 114404 140808 208887 146247 288326 312706 173838 539097 240923 97767 298154 153194 216510 118948 229426 309928 158107 238953 102490 1006176 169892 204561 110710 188086 81842 229252 152912 567247 138467 130261 60537 245791 142412 84215 345336 216225 109363 Nifuroxazide 65807 50890 65711 54361 63228 69040 62357 74453 98081 63899 66813 71602 52170 52320 111497 72830 212841 87116 66672 48006 53874 42273 52988 109599 47900 116359 54698 65053 66536 50465 116333 90578 67055 57083 27730 41220 50573 65739 66792 102077 83026 86409 55418 N-Isovaleroylglycine 18746 105628 147646 42593 13509 61738 99429 188626 89808 137152 182469 120862 167632 144424 52067 185196 288295 25600 107765 15208 68118 15456 105916 27891 198428 79738 111934 28995 71004 50667 96093 40806 23964 30208 31607 84489 63981 55327 95968 784816 120074 83326 N-Methylalanine 42295 44370 43404 22819 42308 47294 47896 59903 85208 37791 41714 49864 93985 33132 49871 38425 45461 44796 39736 40645 31547 42359 30426 38590 89540 35245 50322 35079 43908 34855 73220 87207 25077 45260 41340 35083 89801 43397 N-Methylaniline 7822430 5184132 11030994 5029034 2390872 5655985 5965265 4779138 7773572 5693446 6646762 899506 8899725 9527986 6531364 6172224 9453946 7883324 4939264 3842032 2125920 7284195 3930484 7953932 6261736 11036615 9170454 8715080 5775620 2926324 5153883 9773790 5968262 9851483 4536469 6393792 8255860 7380682 4749504 8862042 9806926 7065310 8098842 N-Methylbentazon 61752 26602 19315 17043 36896 17742 25872 29405 53107 26056 62031 25957 26022 23957 25805 26765 27494 37964 25911 28825 45871 26621 28277 55042 31558 32012 25279 30013 30350 23760 29318 29162 63611 23453 32534 27179 N-Methylglutamic acid 52984 62693 66085 112671 47813 29904 85083 51165 103763 66201 90041 78096 43638 102318 57872 55176 48533 198640 49173 67022 61257 60187 72863 48431 74325 83670 80482 65757 50271 45855 44155 61963 46230 73589 62287 67324 56289 63019 71500 56435 111298 71360 40887 N-Methylisoleucine 3852350 8074088 9020255 6380156 11232215 3186757 6703722 6655119 9327627 6244348 9341066 10092650 5485485 8221117 8232840 5672120 8054040 11002979 5534152 16010402 5173370 7071537 2771539 7288635 3966036 5768144 14219980 10154644 5327170 6472570 7995502 14331254 7097162 8081280 7465730 3759015 4525569 4600665 3032294 6004330 13846818 8420241 12036693 N-Methyl-L-glutamic acid 40485 44005 31613 45643 30255 20544 63073 47653 45754 41786 74761 62047 42757 180951 41417 68906 493726 26729 31992 37364 24498 28369 39587 50906 108600 71026 68161 19852 54123 32225 31077 31254 51527 24154 659137 26977 41094 26462 3788506 42607 35769 N-Methyl-L-leucine 85649 146892 71457 52411 79431 99644 171708 151336 395745 82396 289901 104855 93545 75436 80074 83622 320811 860230 516983 76777 96659 75498 54384 83206 80577 78063 44934 64856 291767 88826 164756 N-Methyl-L-threonine 561773 358757 134602 153827 92175 392400 406413 1128284 238502 292147 434119 352711 461121 244463 1139756 606110 71401 213334 1784393 110340 439294 248447 123349 179151 611365 572335 406576 340186 1069850 646180 109756 233837 471463 443259 1666801 293247 144225 206682 71999 466132 72581 625466 1155452 N-Methyl-L-valine 1006262 5396490 2199300 4498652 708805 13478993 17627040 4802320 10276069 2107443 2334114 1962358 1685784 1745916 5906880 16318337 820018 4154802 3365345 6457402 1953843 14845507 958062 1449904 1842986 536989 2556238 418725 2313017 2038188 1411546 2235498 2329588 5963269 1826451 1916640 1226558 5327990 3099122 1049569 1703391 1823123 2928608 N-Methyllysine 59640 29309 36437 36619 30721 37422 44401 35119 39900 28848 29944 20010 16623 37505 33048 27429 34982 31534 30071 27830 22544 33123 34506 25225 45318 46134 37806 36258 19926 39866 22155 38573 31567 42782 Norfloxacin 1611862 605117 393782 554981 1849364 926932 1353616 1271651 365390 679864 739832 285863 934766 297293 1092447 1218763 642648 625776 1093329 1563398 1425804 857935 818877 766314 626866 588554 1100589 260755 1376580 1588888 547876 1417934 1415260 197979 1435640 636078 1266919 883079 655253 962598 786326 1207173 1143964 N-Phenylacetyl-L-homoserine lactone 22783 45325 30173 27769 21874 35998 29766 24307 73258 21070 30071 21804 24070 28182 28123 22596 21180 26778 181104 N-tert-Butoxycarbonyl-b-nornicotryine 1933006 13646259 14652446 6659864 706508 6664967 9975238 18858730 1519642 19845280 34723232 20827064 19968298 21029760 14012345 5347344 19869144 15314665 19994760 11640911 8699508 7575823 2626192 16814476 4330582 10249328 32293702 26219248 4901452 7103638 6466223 20744232 17849408 9016578 9325260 5901988 5386437 31398564 12283656 9921402 6332002 17438614 7646048 N-Z-L-Homoserine lactone 1999272 11559722 22936720 1348775 203672 3948539 17900694 7886880 3308781 5626690 29395096 8807492 641159 14566628 13956049 2468335 838077 10751202 7976774 4139278 2425248 5857126 1895600 6862667 358606 6375705 11118730 7576294 3790188 4394498 3432026 5164776 478580 8706994 590937 1515572 3270367 937556 256044 5525174 524396 11643455 3286789 Octopine 413092 687915 1707210 611362 145433 1142914 765537 469906 645891 779000 708252 2540915 950781 2005473 4074063 345484 914081 862217 373819 466733 336986 1659291 284352 1073111 545260 1904426 843859 2167159 463544 637057 516750 495129 388542 3521483 555517 858415 337325 489883 643737 415269 770161 1355026 579247 Oleamide 16480 95955 133787 50070 13870 95481 132080 161512 71748 87340 193006 213085 289108 1473635 411045 68946 201501 149866 109404 102471 69162 235869 17451 93487 102008 479337 202588 2806986 88304 86924 183552 74588 72987 159182 154384 113185 50259 80261 47695 127115 70125 124420 72153 o-Phosphocolamine 29698 71701 19807 97601 17932 197480 71710 82590 362253 388310 225894 15373 40827 44455 90711 83180 71275 34338 36405 31980 99216 37434 71600 79933 83074 85806 33986 Ornithine 22215 42202 21723 19715 12340 18421 30064 16960 61498 17335 63830 15869 187184 34038 20755 13363 32215 12112 25007 15381 14728 11186 19975 46343 134949 22084 36820 164278 68560 32879 60276 82624 p-Acetamidophenyl .beta.-D-glucuronide 19030228 57228776 91817648 23481980 8698032 41721424 81081720 101370432 41956296 43789084 103469312 161315312 158980240 107777544 122987128 31306764 65054396 64452664 52342284 53533992 47854460 65164880 15429167 95421120 41360888 153308256 70389432 191618752 34521448 42649156 44945408 26289292 57644104 84711200 70277600 57794076 21921040 59030536 33686888 29859394 38845964 68922352 50164452 Pantothenic acid 208919 627383 701981 248797 74760 502453 600155 726613 379759 431810 219991 785177 1005223 879519 1062659 465070 1105251 825993 268279 482465 417487 405042 174424 527109 332471 725013 580269 599903 401772 434983 532024 480086 162102 1045256 765132 685032 211019 384722 245030 349119 278147 670511 431271 Pentaethylene glycol 459123 434396 644960 588140 224875 575080 895432 673159 1056251 389598 1524039 792419 1268008 1605616 1983875 507248 1069530 650993 499211 654097 363840 721326 258117 1582014 436291 1856722 640028 1351341 264673 438890 471217 426449 321064 1007652 677550 435576 442607 494022 639460 554730 780236 405791 546340 Phenanthrene 30289 Phenylacetaldehyde B 28427 90758 164179 81389 81431 29449 102807 154611 71597 74328 84019 232510 188366 141008 278634 46548 119884 143228 63859 169519 76868 202634 32220 146140 23290 229825 258265 281686 53811 181650 141874 162442 51253 88436 175572 139813 87765 111337 78801 66830 118145 145510 82697 Phenylacetylglutamine 31648 74695 70799 143737 153347 100648 120336 282362 144121 155542 520247 187805 465587 691768 97004 292228 409298 48088 226897 94855 176222 74145 224319 36433 392333 344525 217396 146877 108581 266984 185596 105277 32912 42446 74179 32482 201833 153505 80838 3194103 321634 83445 Phenylalanine 51759 49007 59726 45721 41209 42648 56726 46046 38242 49272 44746 52793 42778 37936 57268 44150 50999 25428 57139 46242 57809 60048 40422 56118 59259 49960 51380 71146 47666 44253 Phenylethanolamine B 271879 79421 239172 210372 329669 263886 250042 206599 106097 204844 146549 106561 204142 147704 151794 154042 167162 251938 147922 220377 101998 113778 232756 295906 172370 84578 377946 180113 412052 183896 199846 217625 210885 273142 165091 257174 391765 351438 96745 309458 144767 194233 178683 PHIP 77380 100476 72282 147373 33355 22095 197950 404904 128574 74685 470494 428575 270947 412135 689932 82009 531189 126402 50103 2326056 27704 106532 18743 870163 34953 1349068 741983 884893 64597 28239 629359 164075 40392 33858 107945 82864 62183 280420 53634 155359 487051 469410 424322 Phosphocholine 136169 236202 311101 239679 87326 19784 216028 93500 140273 428682 91276 486150 77591 77356 50078 110767 683105 78188 292517 225414 81537 135021 95224 16556 137224 175465 205730 161751 276075 273287 493367 416376 218790 71572 302264 31621 84171 157619 288834 205175 p-Hydroxybenzoylecgonine 2513984 3596892 3913584 6570676 2332036 691942 903961 1525104 4530828 1108241 1310081 3651026 9436946 4306736 2678172 1467401 6269172 8175822 5671560 19993136 2353588 1861455 722919 42267940 525808 16791722 11252838 13769266 1259918 5257957 532633 495649 1594912 2298700 3005169 721393 5180836 3222551 735988 638490 3926620 2676106 1309148 Piceatannol B 332322 1937417 2568349 519624 245787 924275 409803 1483172 3431582 158575 1656789 739587 506346 322823 369573 2020735 422450 Picrotin 6709930 17347 1317288 65706 91639 41356 86882 50813 19385 978649 1566920 84982 piperidine 2213453 5278902 771954 830220 372322 683834 3614672 6064468 1068251 534031 7097713 998790 1027573 1115492 2375402 687551 1417922 1089667 617900 230201 538772 4141992 1120155 1162922 403011 570792 3774611 1240360 4151112 776055 2213477 3072272 1256198 4589888 447472 1751342 789608 3426478 496331 926729 603523 3037056 1041780 Piracetam 72940 168089 379260 37698 67257 159318 205946 7637143 119638 75969 1045253 3168890 3351799 207283 888311 221028 258875 297267 731497 868431 89564 98508 57073 263000 628250 1755818 551892 1993441 1180308 240927 255454 73105 890477 121317 171719 76629 37198 235978 50098 413901 4912076 1156332 101757 Polydatin 38668 93202 49142 390957 291970 50374 36785 142119 42798 103103 1610057 45382 159682 44347 52944 37440 37339 120941 34611 47499 35947 226707 107550 92045 158370 59987 203909 55221 38380 81121 95533 56239 49991 40413 298657 1083457 Pregabalin 33688 44451 57940 28651 113237 225792 94820 91194 43891 47641 77522 100146 177711 31022 40680 47253 29781 49213 62711 116203 66809 27690 206733 63092 80486 51781 91758 41458 36255 45741 56503 36497 33168 25110 26722 123172 64328 Pro-Ala 1939153 924087 10556055 1964551 301257 2267418 63070 710819 2619424 1283652 672885 3644850 9891923 1874653 10536760 565222 111097 903976 2132878 1070166 1240641 14260451 289950 3002908 337952 18569986 2431658 4673883 206073 2415510 1535601 254063 3810459 19017622 2836526 369113 86577 2341683 195518 1942678 108043 2009112 1950345 Pro-Gln 17064 89335 271892 60834 21868 234679 17139 148364 21305 25310 214363 16848 24010 11488 15143 20340 35727 23981 279994 60044 154301 25125 19033 41250 17661 132534 29311 33244 75620 48630 27556 32396 16952 63398 Pro-Leu 139026 297900 198686 140930 163341 339254 164440 158263 267442 238596 214800 203219 189381 192775 173041 250388 183400 119512 170453 177112 159725 307264 165074 151355 156986 171272 127826 122517 250406 194943 328681 132754 415678 260862 260330 170601 204508 171496 259864 157942 153784 164139 208354 Pro-Leu-Lys 42186 23392 119690 51962 31523 103260 263161 136884 36574 49457 69406 29157 31795 49104 70244 31304 156913 74004 Prolinamide 109069 76028 124214 46990 117702 104672 92043 71310 158142 97325 116800 80849 95115 133682 85662 87131 63307 75583 95245 77471 77838 119126 75716 91511 96402 102133 100178 71724 113177 118008 59638 75940 82704 99940 94319 114135 92024 336104 60838 75037 75509 68837 70951 Proline 94043 241788 162904 99931 193179 78515 56166 57065 107695 84522 70091 82334 132811 102003 65662 73974 86488 200782 206303 65805 78733 103310 62167 96069 58979 84480 102707 74804 74455 63628 86751 61695 84647 123450 214917 176840 164625 31183 91416 69664 116692 111134 172857 Proline-hydroxyproline 21237 35278 14082 49340 20315 61883 529924 37077 63019 225428 108930 70287 20755 15796 25959 23862 119265 147518 516801 216308 29346 89185 98430 144912 46686 36820 148702 24310 32879 119044 311181 Pro-Lys 141709 249525 163881 206845 195814 327181 304699 268235 293783 203756 175227 173003 320183 197844 112755 227613 173514 373912 246457 208252 223008 154773 205455 200871 191919 193160 290603 226093 179558 191712 389609 287731 348253 208545 171045 238432 455576 241740 217606 279836 247449 190326 283703 Propanoic acid, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]- 3898380 920571 296968 2487493 641626 2444261 341243 619796 156454 1221194 301134 28739 1459770 1266112 113563 1788483 182498 2763996 680278 255299 642903 2656338 489294 170207 2068808 1594004 1314444 202467 394652 293522 1325816 133211 370732 493681 648300 782389 2891121 822121 393355 297886 52135 1039416 1276210 Propylphosphonic acid 3280284 1481723 2857493 994034 652839 32204862 2119256 4292949 1337375 1251772 2867648 2282348 4234206 4403706 2447426 1813060 1382110 3204771 2583852 1128503 2026538 2024009 1242988 1657816 1258312 4015350 3371426 2171740 1627142 1762714 1452702 1769570 1770590 489106624 4139567 2497420 1265571 2362055 1776148 2513355 1042577 1193580 3212638 p-Tolyl-.beta.-D-glucuronide 716532 8279818 1580501 3072110 649156 344867 26746098 2812815 435755 9283096 2871221 1922961 3840555 8235556 12089466 633027 3499231 1246076 1111301 1435347 993801 1905224 1006641 8645907 4959424 5076416 1881050 3814234 416017 85053 628990 429377 754549 1258663 1345616 2857560 1911751 891436 3366452 621151 3946470 854454 4186489 Pyridostigmine cation 1984131 6828996 4177638 5572872 1808477 4155914 4518972 8951053 2472198 5117886 9135840 4798962 7872198 7961803 16368584 2444413 3673368 3660444 9429400 7147070 4936394 7353572 2328209 6821150 3721245 9572945 5614690 3119352 4276128 5584084 1249357 571935 7006948 3948387 13645634 1817893 1651126 5506934 2340211 6327253 1795461 6756914 4095608 Pyridoxal 41059 46481 110910 91403 56525 56888 89362 74251 137630 92783 120171 130270 119888 61773 134859 124080 119103 95976 49414 96308 44307 54656 55239 105074 62754 88765 128698 109370 72241 58478 116475 107811 91143 88817 60291 81876 113571 80192 48552 108133 337872 77221 81731 Pyridoxal phosphate 142478 493276 1119946 199988 39456 381794 655061 1293241 350954 356309 3088707 3701213 1493609 1373993 2258942 240692 902273 388835 404247 911616 354868 654569 122526 1006583 307136 1757399 1150096 725218 222745 674316 763870 364300 196446 307343 589042 318508 230269 725529 108488 136854 570113 601652 503367 Pyridoxamine 544362 616369 851211 481541 58903 621403 1459182 1175096 965728 323750 527397 1638714 1277541 2536139 1041739 770594 802564 494046 596393 435370 118029 628200 170403 1806492 261272 1610619 1127384 1568156 414979 231012 684768 183051 326101 490855 406332 473039 839257 1085372 349645 363795 429311 1313964 787059 PyroGlu-Cys 22144 20287 25144 20314 20782 26670 15721 22108 23058 21461 21136 21530 18329 21412 23403 23203 22281 PyroGlu-Pro 112106 78483 77300 97230 118693 266034 79410 64559 99506 129258 67986 50455 57274 81672 100465 97257 74702 121339 88432 65286 68369 71344 118398 105248 106317 110389 70998 65484 127833 83395 80005 86704 115330 92973 96235 63704 59233 60874 45172 87707 93356 76277 62401 Pyroglutamic acid 26034 38769 112840 32345 31417 49531 37436 68487 61304 106284 31036 51324 77831 71692 49779 214781 37371 33455 64362 29289 58114 47396 56033 27592 63017 24528 47197 41999 69336 48672 34316 27567 30491 35667 36805 67152 68445 248518 33667 46246 PyroGlu-Val 3624585 11502430 4427150 3258254 1300752 1425702 9111389 6450836 3527851 6713062 38514184 3177027 16147690 9436195 20632772 5939887 14303903 15943787 5464592 7397815 4068998 7330560 4079328 7620566 1373044 4534276 8913611 27653782 4681158 1507822 9375970 8330888 104801912 6572959 4867644 8318329 1170477 7310581 3560116 16020770 5592328 7744358 5433140 Pyrrole-2-carboxylic acid 128461 227496 312383 252734 224376 183269 502816 571398 216720 270839 179903 261931 565092 507861 475996 237636 535014 133241 178463 267168 197059 242693 145456 525903 213781 298229 197293 437716 215279 276736 447616 514856 136163 373462 308501 297017 254690 296902 232887 262416 130540 556037 595576 Quinolone 71000 71246 21132 14693 83103 61937 32394 18919 17857 12340 13451 23248 14985 16146 17133 46027 156577 73241 24110 206859 13842 90701 83367 87247 47051 57822 24195 30957 40723 68528 17932 197295 rac-.alpha.-Methylkynurenine 577564 807455 236265 681892 839354 375805 706852 877133 965775 631509 842517 577236 406114 779602 560823 588928 388353 121896 740976 414698 384332 1005200 362166 622367 502931 400236 970483 334997 890343 421483 655515 518789 593980 918579 742802 440543 422502 406652 785734 335460 183878 679224 428772 S-Adenosyl-homocysteine 15997 69187 55507 31534 89800 108411 186105 51099 340367 187827 98818 139143 436662 607983 48381 2348446 1223240 17351 370275 177814 427973 16738 57283 226639 235786 63604 34817 38250 63525 216464 179100 45014 240277 477153 58051 S-Adenosyl-methionine 31508 33755 38129 42713 27467 34460 23201 39153 35310 29507 40644 20130 41885 32993 32561 36032 41649 32730 39312 32828 50355 33174 31500 35174 38294 20468 33137 32227 33511 40503 34389 32426 47243 43079 35226 35285 Serine 18082 159502 167360 153650 102405 95472 186451 146683 218234 110968 138570 201194 178609 217946 153108 144454 149113 173715 165104 134333 124628 193874 116906 197278 127074 195346 241996 210850 183400 127705 274859 565445 185294 134204 107278 147107 178566 176132 131872 193524 171689 196095 205988 Serotonin 302101 99094 314566 188837 326780 305410 384212 278053 124811 228400 185019 94731 254030 161622 149092 170072 253506 338445 156130 179046 120815 163679 319932 340994 218938 30950 542270 178040 465562 311711 207617 357491 309603 329121 203502 384472 715124 503332 100873 396706 149676 193986 234664 Simeton 1684889 4631110 2830307 1541766 1999720 1483453 1162390 3822103 3847571 2808395 3299957 2864036 4524382 3299199 8168618 4146301 3343162 3142625 10692243 5812432 1729825 8223545 1268611 4023110 1728686 3133415 3783251 2247783 1760022 1396931 3649220 355001 96274232 3052146 3591953 2059261 3261786 4094370 1409185 2478052 7654823 4708162 2046609 Sitagliptin 157961 431328 306995 208549 361458 206103 302347 262278 124825 194760 353204 354600 202315 327470 204125 228108 188820 537615 307250 224400 201448 276596 332738 372916 262371 351660 204029 411738 280652 383364 303251 180089 219369 224729 216066 372697 230275 297824 365113 255930 267428 422738 356887 S-Methyl-3-thioacetaminophen 159521 112899 94100 51728 41042 278010 56964 50056 139877 40291 89742 69745 62877 79618 117604 49176 85029 202779 273808 57571 193924 86108 79466 182589 196888 95557 42368 90130 119117 190358 215383 64725 89022 64135 69513 103068 71772 54253 46043 sn-Glycero-3-phosphocholine 7363602 12087979 19690320 8102484 4308984 9810640 15063103 19060410 10453168 11598757 19410504 18865008 26608224 27887292 19882166 9119378 12875963 12411229 13278524 18229110 11084781 16186400 5866670 16527303 10275996 26958072 17872992 22033940 11147049 11510714 11579713 9202788 10809380 12673154 17803456 10204156 8960251 15215766 7991882 10446557 9150260 15608010 12889300 S-Sulfocysteine 45091712 122161872 281821984 59209152 25463166 101786072 143381888 181869184 221203536 178788448 272720672 488878112 293694400 448801632 359537888 91029424 253088544 118811512 228690944 72458080 202951984 125996728 47782432 179664800 168518864 393201280 344788096 526274912 163933392 153672256 92264104 81151888 140167952 280565248 253744960 139610320 69967936 124038568 49073508 72855336 59446872 375972768 87293440 Sucrose 302441 976035 318283 375653 302008 380034 352214 634594 102305 415375 692540 666328 235514 1163087 1153169 78546 964825 156313 448234 196607 390140 264943 237960 456405 300356 563436 125503 129899 935983 430315 405672 398520 118925 461788 268790 0 100277 621453 298585 149978 158644 1751907 303111 Sulfanilic acid 118570 542435 550723 225338 50615 796010 369072 661896 261362 416862 645909 736383 1028833 933497 445959 229678 955556 619746 300141 587734 346454 328877 170729 785096 247066 341107 875227 634717 190180 271374 185487 320447 187933 246375 561075 237850 182556 753517 355563 515271 411644 379765 153039 Sulfanitran 1106634 1448178 3952924 464255 473628 759638 2150344 2251480 641921 896460 2488824 182089 4230740 1352094 1943026 1251818 244320 2860750 1631615 830178 744199 7965565 602728 633141 349773 688814 770202 1579122 1234803 1074804 2195363 627069 980409 1930296 927640 2269600 560433 905154 419336 378793 327530 1681979 939391 Tanshinone I 217725 292733 183740 235313 144425 156621 261343 118098 107403 196362 387294 1138092 184202 1798943 202054 295741 1004153 170935 236567 302780 315289 121048 127808 205118 243686 1280266 129141 1405062 214972 472840 194845 122113 312392 517608 309416 177481 371353 252210 163744 172697 180628 1089176 162302 Taurine 22778 123102 68069 26265 89062 17108 177825 17679 60977 73348 124940 61249 47796 19943 40596 13051 29357 61828 533942 18713 242281 94003 201272 137210 102797 15565 65414 37617 19877 19120 44879 24332 28816 100871 25180 48338 Tebupirimfos 3049368 1853566 1228089 2417852 811300 1955165 2103595 2446714 2067627 2052617 2185031 4919640 4596196 2182980 2771212 322042 2894715 908766 2457576 1445354 647827 1164692 1386616 6010230 4326764 6395366 897805 4248171 1735902 632065 1733610 687839 1009004 4179396 6479860 523864 1242032 2425446 1251803 1021952 3260432 1582564 1689994 Tetraethylene glycol monomethyl ether 31447 30093 26892 Tetraglyme 163424 125322 197457 168617 100745 164238 185095 160326 567805 165124 234709 320108 223693 189990 404791 230659 267207 275334 177457 158742 124369 147696 114266 236911 89528 223359 404220 483297 157569 175721 287589 370813 231612 195683 196050 231015 281507 217892 150982 183229 258579 127796 195657 Thiamine cation 17617330 56005192 89162200 31822240 12615069 56882868 68469400 50362092 29154668 41132980 153732480 51906256 71366584 124597984 70420192 42273464 49286156 57308708 63481908 37647796 32309674 70984416 23684812 79699952 44259312 79142200 71225944 114005032 29529646 39999556 34545436 18688512 162678800 41523504 45183116 50430304 25267846 34707872 38722180 25655704 36539396 43403492 76128032 Thioarginine 55550 62617 81587 66898 83679 51557 58832 39729 35807 63496 62432 73561 51048 51768 63018 50090 79358 65025 57510 62242 36016 81871 80661 71489 38831 65923 76781 56867 77188 72096 73234 75847 55234 59761 49633 111367 167725 69415 62426 65897 56937 43380 78759 Threonine 21669 52688 20488 31220 16980 47971 70544 21574 37543 23914 122973 77609 75951 49100 80246 49317 25029 25568 20166 67940 16144 22833 25568 159806 63900 177723 22542 20822 109181 66295 20641 18120 32077 67996 17108 24417 71000 21253 TMAO 30275 34145 37159 37527 32672 29735 31202 39962 38075 34887 80266 37160 32436 48138 31398 37057 37177 45148 34811 40116 42826 36585 33970 34335 42956 41760 46714 33892 29158 34046 32808 38158 33483 31860 39554 32536 31888 32341 44386 42228 40681 39247 32854 trans-2-Phenylcyclopropylamine 1361673 1825958 2239500 1921066 866850 2699974 1945779 3497193 2214239 2012595 2429051 3130874 1512289 2126978 3539430 2184169 2367733 1693960 1793571 1498734 1528084 1971471 4571010 3053377 2808584 2326083 2767593 2773770 2850838 1271571 1202260 1863543 2617670 2065899 1934488 2420082 2175309 1676660 3077756 1620347 1440211 2267374 1990213 trans-3'-Hydroxycotinine O-.beta.-D-glucuronide 193786 384316 474148 116739 151325 356138 106326 81033 3241472 155429 91368 100307 74855 67794 79113 130012 38915 136869 12693905 52730 344485 85837 224332 447103 123333 333453 123615 111105 139060 104434 369992 64494 115429 227526 69840 55596 74248 47187 141283 1290626 230464 391650 401536 trans-4-Aminocyclohexanol 84319 34320 303041 295258 849433 64967 545393 72420 1469463 364814 1337407 476948 1598825 192836 190881 29728 51061 178018 1352301 2897155 3149749 2971176 118789 99755 1098327 255631 159793 455702 251822 1123518 374875 1437171 885521 693788 trans-Ferulic acid 37790 185862 235864 50472 235974 595388 227141 140545 61550 246518 167854 275030 1545369 138552 118901 98037 142254 77882 48420 44475 200333 32369 199056 58811 514279 205019 159527 187340 125214 104805 114057 56563 160882 136921 99534 55893 34465 33320 34398 76118 372067 568573 trans-Nicotine-1'-oxide 3694630 5320304 5247100 4907444 5809024 35551540 3695562 3847178 2723222 6432104 6255848 5254650 5735562 4196172 4830340 6404472 3671838 5489896 5742358 4030546 3490098 5979180 4839556 4651108 4360634 4845924 4628766 4443114 36969876 6483472 6267688 5429672 5908606 34191644 2860988 4396542 5221258 36100436 4902920 5664420 6673144 4986928 4101958 trans-Zeatin 199729 262807 294129 273688 258806 498923 277175 314004 378238 208227 211883 200830 211844 200505 705840 305831 340172 370836 209163 348230 278651 251597 260548 270833 235990 180484 341510 199358 263254 327854 243628 735216 207394 343517 258892 223953 231997 362810 260947 290637 250787 223798 358003 Tri(ethylene glycol) monoethyl ether 14822 18031 35752 21498 19134 45159 37663 35640 59986 154239 44650 80623 128276 18545 82326 110436 23192 44750 30891 22013 23312 84301 25058 195207 73875 86750 23288 20554 76584 56307 28555 23127 35040 49673 24756 35813 53449 34237 458382 41021 134732 Tributylamine 152001 11718310 2249948 538567 218978 712468 4823048 5912478 1636445 1707764 5872452 3394625 885323 15732173 6553871 1242702 227518 1825380 3701642 890915 1276999 3219844 463402 478958 1975780 977802 7392026 1867182 5258918 1012760 2201366 1014096 2075927 840207 907544 640124 1296528 368882 1003030 377922 226408 8489577 1307497 Triethyl phosphate 1384094 4678440 4986291 1881859 561652 851120 4335121 321794 2982190 2728898 5600250 5590392 7615867 7366354 7621668 1974528 6219814 1955759 4123358 3024306 2287108 4300800 347223 5205354 3029223 1941976 5571997 1240570 225769 2483025 2519275 1505115 1892512 3028603 3569832 2888224 2347150 3352910 1351351 2143899 2118804 1612309 3916632 Triethylhexyammonium cation 1285263 2388028 6695258 296631 69085 1906743 1931215 5639942 2549000 539160 3320079 26186396 5054546 10456221 9708155 1738920 15217816 2427975 1432460 928574 1157864 1056988 348579 2274604 285775 5325933 5108152 8848036 2247242 1755818 3351272 1109902 3229543 58530536 5166204 2152039 928364 1791826 330010 961371 529434 9894177 1975698 Trigonelline 36312 35002 34447 31521 30586 30832 30272 43442 38761 54386 30798 32215 25949 36420 48855 38880 35443 36961 57548 28927 24936 27986 42153 43533 38107 28348 41259 28324 42609 37664 38997 32147 27904 36047 30504 36609 36403 38424 53957 39280 30189 Tripelennamine 124322 222963 15306 105700 30838 20709 225091 12250 43586 96804 205042 113346 Triphenylphosphine oxide 11972775 67398760 44573348 17417682 4542990 9875287 50410984 27419888 202915456 61066196 29445332 18858418 49410232 84319824 165218208 21880592 75920288 17476574 32425112 31124458 40971708 31839890 9470761 60724728 33387340 63666096 19927096 69991344 14867610 1624433 5509968 13950837 20070108 33662776 48595252 41396848 16160935 32789840 17053262 20612878 24408862 44374756 34726472 Tris(2-butoxyethyl) phosphate 248338 229920 263803 259456 239257 209010 283281 262174 223768 241462 251907 418239 227274 355882 232322 309118 195396 118901 287953 356183 160813 320270 354262 326937 198975 554187 272186 264740 191044 238970 215864 250051 337942 410904 276749 247869 271055 180268 240044 241560 72152 295462 192520 Tris(hydroxymethyl)aminomethane 781715 703103 727317 746989 752004 810638 774244 663305 799642 825293 710329 659188 656697 783011 510628 758996 719940 956484 625997 761463 591034 714643 679735 699981 709432 721181 720953 642906 749481 729048 752461 752391 751319 867081 800932 621790 755751 768678 716553 701726 685430 748543 718826 Tropine 565343 4455964 6599777 2261988 373290 1603978 7524944 5664852 2001127 3725180 6963310 4467735 2263145 8514311 7607246 1951674 747911 4075932 7286686 1110370 835015 6706919 1690534 3536485 3734565 3289685 5714354 2880082 9051559 2988747 1810970 2019433 2805739 3032066 2734080 2061056 2295438 2074644 1575648 2022532 1434528 11629748 3917325 Troxipide 33748 39288 90165 34295 804315 14503 70239 94105 71073 42428 Tryptamine 78650 94182 21249 48797 51141 25746 29419 31303 21890 37399 49151 25460 37274 41720 17976 87207 29183 47304 21723 32465 53274 39962 40963 49385 34527 30980 61598 59317 35319 39622 83405 43957 45158 67688 40358 24218 47499 38986 47072 53862 22560 Tryptophan 266809 444711 541065 597412 172529 218016 738332 1908925 310598 295535 2061187 3856789 1973571 2723243 10731682 377857 3785499 139856 329100 1920927 149595 523909 139127 9359889 163379 6398244 5908489 6025899 260108 282533 2399982 1526016 211033 256975 464250 534993 180606 775079 1300800 690498 3395065 4435721 904318 Tyrosine Urea 32701 36094 28121 25551 30569 32790 36776 35755 32688 43506 48634 38582 40088 36035 40585 35330 34770 23654 23943 48228 57786 34419 38349 42550 37583 31707 40037 39079 29032 25446 29666 42139 44998 49406 40962 25371 34427 28263 Uridine 214673 421772 537123 203455 192761 521133 1338762 626169 401702 235685 841664 475708 649552 1704716 315008 333386 347852 1160833 192258 269639 104025 457158 156370 546118 322346 1304647 457565 700069 472238 502791 675294 400814 190446 622254 422729 127954 217397 192325 306552 232527 341322 993073 1074902 Urobilin 78567 98270 40494 61366 184084 89209 180786 29531 65115 109476 186411 261687 98784 48617 73126 47191 38111 101672 24759 135034 76877 47422 342586 104608 120986 48764 75712 89836 99511 28159 124474 28233 44795 90786 42922 32522 25189 62600 39121 43821 Valeroyl salicylate 238820 2094855 2541664 394958 43083 831196 5047628 2804001 1253848 1224036 3768272 500431 1269187 1543531 2283604 1707202 1666782 823777 3016987 788082 368206 1485585 268399 608777 783377 1414810 3069252 1314811 1721829 1308371 1636815 1585228 1586007 993816 1390513 523156 837571 1133068 238588 460348 439177 5956444 620569 Val-His 204542 4511218 1135048 1046883 128835 0 920991 341591 187897 2365712 955458 0 1034131 10857131 4117306 479221 342553 330309 1354629 253759 715027 1517829 388814 186863 1532310 540939 115632 374074 588582 160736 174366 220837 1304515 889357 1002819 874729 1672581 1190806 1646229 216026 181752 1763803 1397494 Vamidothion 773413 638384 3356236 580202 72340 173896 0 385059 521060 143601 168007 1179503 1071459 290397 1583810 183197 141434 142223 4778544 257735 269069 596119 126281 390792 23749 3896684 1236854 901229 79745 1885907 482804 29839 1386400 3347888 948726 59004 0 719120 57974 1562783 49351 779089 946334 Vitamin C 4161122 5044967 654110 368975 378071 406926 1821657 1672406 286893 528997 2099116 476419 943686 989850 851742 445291 762428 468696 1005615 391252 576783 695010 367392 896855 361519 397861 630759 868097 722371 365999 1822749 4127398 455993 536139 575928 986072 234901 2437704 370631 1004556 341888 1972003 461198 Wogonoside 721818 757517 1079913 1001315 737405 811849 863493 1845769 2118681 791604 1048268 1070198 1143339 949734 2695278 842763 696990 908136 662771 239668 874799 841693 578498 436673 1015309 422200 292181 355422 1002719 483343 900313 755654 816309 1042982 450690 774022 675266 372930 1372498 933928 605462 362680 549110 Xanthine 1783731 6202775 8276412 3248404 459646 2470563 14744711 6313248 978882 7994742 8392587 2768471 2201913 5815772 26209984 3627316 942186 2789546 12256192 1276867 3783277 11097761 3269030 2600820 2662033 4666136 7627854 3463385 9895058 7374197 11259641 4060748 7163978 3755814 7812207 4518120 3500839 2353930 1587680 1682038 885760 16319532 2427430 Xanthurenic acid 63673 578442 404904 258594 26418 876295 105969 2967435 191436 531692 520666 3030181 1990754 416299 276162 413462 264222 977861 287291 1154451 357795 91140 210003 1627505 286998 150308 480205 1486144 185034 757161 316258 463762 88813 620575 413617 219391 440144 482410 157517 502907 115299 324743 73378 Z-Ligustilide 126642 632400 1084334 1646574 14487 3350398 367180 549711 155081 475847 422854 272651 178936 3322322 274733 1198821 162886 199692 4347040 1429215 447025 1314182 151742 129302 304420 590685 725683 1227345 946239 1213307 542151 29013 236317 148251 226456 301882 219341 692878 1294455 110394 955588 822288 122189 metabolite_name RTimes (min) m/z (-)-Corey lactone diol 1.28 155.0709 (-)-Myrtenal 2.14 151.1109 (-)-N-Acetylneuraminic acid 9.98 274.0935 (-)-Perillyl alcohol 6.87 135.1168 (-)-Riboflavin 6.23 377.1463 (-)-Sulforaphene 1.1 176.0199 (.+/-.)-Camphor-10-sulfonic acid 1.09 255.0685 (+)-.alpha.-Tocopherol 1.48 165.1053 (+)-Catechin 2.42 123.0474 (+)-Chlorpheniramine 2.95 275.1256 (+)-Dihydrocervone 6.87 153.1269 (+)-Muscarine cation 5.64 174.1489 (+/-)-Cathinone 4.61 150.082 (2R)-3-Hydroxyisovaleroylcarnitine 7.3 262.1649 (3-Carboxypropyl)trimethylammonium cation 7.89 146.1175 (4-Aminobutyl)phosphonic acid 3.36 307.1123 (R)-Butyrylcarnitine 5.8 232.1543 (S)-1'-Methylnicotinium cation 5.59 132.0784 (S)-Mephenytoin 5.48 134.0831 (S)-Perillic acid 1.46 167.1067 .alpha.-Cyano-4-hydroxycinnamic acid 7.87 190.0449 .alpha.-L-Asp-L-Lys 9.86 262.1398 .beta.-Carboline-1-propionic acid 7.98 263.0738 .beta.-Gentiobiose 9.01 360.15 .gamma.-L-Glu-.epsilon.-L-Lys 9.85 276.1554 1-(Benzo[d][1,3]dioxol-4-yl)-2-(ethylamino)propan-1-one 2.75 174.0906 1,2,3-Benzenetriol 0.92 127.0389 1,2-Diamino-2-methylpropane 5.52 72.0808 1,2-Dimethylimidazole 5.04 97.076 1,3 Cyclohexanedione 1.43 113.0597 1,3-Benzodioxole-5-ethanamine, .alpha.-cyclopropyl-N-methyl- 0.89 135.044 1,7-Dimethyluric acid 4.48 197.0669 12-epi-Leukotriene B4 1.45 319.2263 17(18)-Epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid 1.47 301.2072 17,20,21-Trihydroxypregn-1-ene-3,11-dione 1.55 363.2166 1-Acetyl-3-piperidinamine 6.56 143.1179 1-Aminocyclohexanecarboxylic acid 7.89 144.1019 1-Aminocyclopropanecarboxylic acid 8.36 102.055 1-Hexadecylamine 1.98 242.2842 1-Hexadecylpyridinium cation 1.79 304.2999 1H-Imidazole 4.99 69.0444 1-Isonicotinoyl-4-piperidinylamine 1.22 189.0859 1-Methyladenosine 7.5 282.1196 1-Methylhistamine 9.48 126.1026 1-Methyl-L-histidine 9.22 170.0923 1-Methylnicotinamide 6.38 137.0709 1-Methylxanthine 3.01 167.0563 1-Naphthaldehyde 5.73 157.0747 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine 9.96 184.0735 1-Pentanone, 1-(3,4-dihydroxyphenyl)-2-(1-pyrrolidinyl)- 6.8 175.0713 2,2',2''-Nitrilotriethanol 6.79 150.1125 2,2-Bis(hydroxymethyl)-3-quinuclidinone 4.79 150.0913 2,3-Dideoxycytidine 4.55 212.103 2,4-Pyrimidinediamine, 5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]- 5.09 245.0992 2,6-Diaminopimelic acid 2.3 128.0706 2-[(2,6-Dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium cation 2.47 235.1785 2-[(4-Aminobenzoyl)amino]acetic acid 5.01 177.065 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose 9.98 366.1395 2-Acetyl-3-methylpyrazine 6.83 137.0693 2-Acetylpyrazine 7.79 123.0553 2-Acetylpyrrole 5.75 110.0602 2-Amino-4-methylphenol 1.33 106.0651 2-Aminoadipic acid 8.5 144.0655 2-Aminopyridine 6.16 78.034 2-Aminoquinolin-4-ol 1.22 161.0761 2'-Deoxyadenosine 4.36 252.109 2'-Deoxycytidine 3.07 112.0505 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- 2.71 241.1067 2-Hydroxy-3-methoxybenzyl alcohol 2.1 137.0597 2'-Hydroxy-6'-methoxyacetophenone 2.93 131.0499 2-Hydroxyatrazine 3.66 242.0998 2-Hydroxyhippuric acid 5.77 218.0424 2-Imino-4-methylpiperidine 7.35 113.1073 2-Methyl-4-nitroaniline 2.27 153.0655 2-Methylbenzamide oxime 1.33 151.0875 2'-O-Methylcytidine 5.41 258.1085 2-Phenylacetamide 5.98 136.0757 2-Pyridone 2.02 96.0444 2-Pyridylacetic acid 2.86 138.0555 3,3-Dimethylacrylic acid 3.14 83.0502 3,4,2',4',6'-Pentamethoxychalcone 3.15 191.0705 3,4,5-Trimethoxycinnamic acid 2.86 239.089 3,4-Dimethoxybenzoic acid 6.8 183.0658 3,4-Dimethoxycinnamic acid 6.78 209.102 3,4-Methylenedioxy-.alpha.-pyrrolidinobutyrophenone 2.18 161.0621 3-Acetoxypyridine 6.16 138.0549 3-Amino-1-propanol 1.77 76.0757 3-Amino-2,3-dihydrobenzoic acid 5.41 279.1307 3-Aminobenzamide 7.36 137.0686 3-Aminohexanoic acid 7.9 132.1026 3-Aminopyridine 6.27 95.0609 3-Coumaric acid 2.77 165.0585 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 1.03 291.1824 3-Deazaneplanocin A 6.59 263.1102 3-Dehydrocarnitine 3.69 116.1075 3-Hydroxy-3-methylglutaric acid 2.11 127.0389 3-Hydroxy-4-methoxybenzyl alcohol 3.49 137.0661 3-Hydroxyacetaminophen 1.69 126.0549 3-Hydroxyanthranilic acid 1.45 154.0503 3-Hydroxybutyrylcarnitine 7.7 248.1492 3-Hydroxykynurenine 4.41 208.0605 3-Hydroxypyridine 1.27 96.0444 3-Hydroxysebacic acid 2.56 219.1227 3-Indoleacetic acid 6.73 176.0711 3-Indolemethanol 1.29 148.0618 3-Methoxytyramine 5.55 151.0753 3-Methylbenzamide oxime 6.19 151.0866 3-Methylcytidine 7.19 258.1093 3-Methylglutarylcarnitine 5.68 290.1598 3-Methylhistidine 9.48 170.0923 3-Methyluric acid 5.74 155.0527 3-Methylxanthine 3.34 167.0719 3'-O-Methylguanosine 5.93 298.1146 3-Oxo-1,8-octanedicarboxylic acid 1.75 153.0961 3-Pyridinecarboxaldehyde 1.91 108.0477 3-Pyridinecarboxamide, N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)- 5.07 323.067 3-Pyridinemthanol 1.31 110.0606 3'-Sialyllactose 9.75 656.2009 3-Ureidopropionic acid 5.58 133.0614 4-(4-Aminophenoxy)aniline 2.49 108.0444 4-(Butylamino)benzoic acid 8.23 138.0544 4,5,7-Trihydroxyisoflavone 1.26 271.0501 4,6-Diamino-5-formamidopyrimidine 5.64 154.0723 4,6-O-Ethylidene-.alpha.-D-glucopyranoside 5.05 189.0735 4-Acetamidobutyric acid 2.3 146.0811 4-Amino-1-butanol 6.84 90.0914 4-Amino-4-methylpentanoic acid 5.16 115.0693 4-Aminobenzoic acid 2.82 120.0444 4-Aminomethylcyclohexanecarboxylic acid 6.97 158.1175 4-Aminosalicylic acid 2.48 136.0393 4-Fluorobuphedrone 2.08 165.0659 4-Guanidinobutyric acid 7.71 146.0923 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- 1.33 133.0529 4-Hydroperoxy-2-nonenal 1.17 155.1068 4-Hydroxy-6-methyl-2-pyrone 1.41 127.0406 4-Hydroxybenzotriazole 5.16 136.0481 4-Hydroxy-L-isoleucine 9.97 148.0972 4-Hydroxyphenylglycine 7.87 168.0625 4-Hydroxyvalsartan 1.44 352.2107 4-Imidazoleacetic acid 8.03 127.0502 4-Imidazoleacrylic acid 1.86 121.0396 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- 9.39 187.0713 4-Methyl-1H-pyrazole 8.31 83.0603 4-Methyl-5-thiazoleethanol?[M+H]+ 1.2 144.0477 4-Methylbenzamide oxime 6.08 151.0864 4-Nitroanisole 6.74 154.0537 4-Pregnen-11,17,20,21-tetrol-3-one 1.9 365.2323 4-PYRIDOXATE 2.98 184.0604 4-Quinolinecarboxylic acid 4.59 174.0555 5-(Galactosylhydroxy)-L-lysine 10.08 325.1605 5,2',3'-Trimethoxyflavanone 8.8 337.1118 5,6-Dihydrouracil 1.76 115.0502 5,6-Dihydroxyindole-2-carboxylic acid 1.13 150.0558 5-Acetylamino-6-amino-3-methyluracil 5.74 181.0742 5-Acetylamino-6-formylamino-3-methyluracil 5.62 185.0688 5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide 5.89 259.1038 5-Amino-2-methoxyphenol 3.44 140.0814 5-Aminosalicylic acid 3.35 154.0523 5-Hydroxytryptophan 7.5 221.0921 5-Methyl-2'-deoxycytidine 5.84 126.0662 5-Methyl-5,6-Dihydrouracil 4.37 129.0658 5-Methylcytosine 7.19 126.0661 5-Methyluridine 2.22 259.0914 5-Nitroso-8-quinolinol 2.47 175.0478 5'-S-Methyl-5'-thioadenosine 2.67 298.0974 6,2'-Dimethoxyflavone 4.64 283.1037 6,7-Dimethyltetrahydropterin 7.54 140.0589 6-Biopterin 6.86 238.0934 6-tert-Butyl-2H-1,2,4-triazine-3,5-dione 5.5 170.0924 7,8-Dihydro-L-Biopterin 7.38 240.1091 7-Aminodesacetoxycephalosporanic acid 4.72 187.0586 7-Methyladenine 7.5 150.0773 7-Methylguanine 5.59 331.1373 7-Methylguanosine 5.94 595.2145 8-Oxo-2-deoxyadenosine 5.21 268.1039 Acetaminophen sulfate 1.44 232.0278 Acetohexamide 4.04 325.1268 Acetylcarnitine 7.26 204.1231 Acetyl-L-carnitine 6.81 204.1225 Adipoyl-L-carnitine 7.83 290.1597 Ala-Ala 8.43 161.092 Ala-Ile 7.83 203.1391 Alanine 8.18 90.055 Allopurinol riboside 3.06 269.0896 Alyssin 1.19 128.0526 Anastrozole 0.97 294.1585 Androstan-3-ol-17-one 3-glucuronide 6.06 484.2905 Androstane-3,17-diol, (3.alpha.,5.alpha.,17.beta.)- 6.79 257.2263 Anserine 9.59 241.1295 Apocynin 5.59 167.076 Arg-Gly 9.86 232.1251 Arginine 9.53 175.119 Argininosuccinic acid 9.94 291.1299 Asparagine 8.81 133.0624 Asp-Arg 9.86 290.1459 Asp-Asn 9.78 248.0877 Asp-Asp 9.65 249.0755 Asp-Glu 9.54 263.0885 Asp-Gly-Arg 9.91 347.1674 Asp-Gly-Lys 9.86 319.1612 Asp-His 9.86 271.1037 Asp-phe 8.27 281.1125 Azocan-2-one 6.24 128.1069 Baicalin 6.5 447.0916 Barbital 2.65 185.0921 Benthiavalicarb-isopropyl 2.18 116.0706 Benzamide, 4-(acetylamino)-N-(2-aminophenyl)- 5.09 162.0561 Benzedrone 8.38 236.1493 Benzeneethanamine, 4-chloro-.alpha.-ethyl- 7.88 184.095 Benzocaine 7.89 166.0833 Benzophenone 3.01 105.0335 Benzyl alcohol 5.98 91.0546 Benzyldimethylstearylammonium cation 1.69 360.3623 Benzyldimethyltetradecylammonium cation 1.72 332.3311 Betaine 7.32 235.1652 Betaine aldehyde cation 7.43 102.0913 Betonicine 1.97 160.0968 Biotin 2.77 245.0921 Blood Group A Trisaccharide 9.27 552.1901 Blood Group H Disaccharide 9.12 349.1105 Brefeldin A 1.47 281.1747 Butalbital 1.47 225.1105 Buthionine sulfoximine 9.45 102.055 Butocarboxim sulfoxide 5.04 229.0473 Caffeine 1.22 195.0889 Capsaicin 1.45 306.2055 Captopril 8.99 116.0706 Carbinoxamine 1.7 291.1203 Carisoprodol 7.88 176.1309 Carnosine 9.61 227.1138 Castanospermine 2.87 190.107 CCPA 1.19 370.1318 Cetraxate 5.05 306.1729 Chalcone 2.87 209.0956 Chamazulene 5.52 185.1395 Choline 5.44 104.1069 Chromone-3-carboxylic acid 8.67 191.0404 Cidofovir 5.63 112.0505 Ciprofloxacin 5.59 332.1416 cis-Aconitic acid 9.97 139.0026 Citraconic acid 1.69 131.0326 Citric acid 9.98 210.0609 Citrulline 8.88 176.103 Coproporphyrin I 4.68 655.2758 Cotinine 1.52 177.1018 Creatine 8.16 132.0767 Creatine, ethyl ester 7.37 160.1063 Creatinine 5.16 227.125 Cucurbitin 9.59 131.0886 Cystathionine 9.88 223.0748 Cystine 9.95 241.0311 Cytidine 3'-monophosphate 5.41 112.0506 Cytosine 6.03 223.0938 D-(+)-Arabitol 7.38 175.0578 D-(+)-Mannose 7.8 203.0576 D-(+)-Trehalose 8.56 360.15 Dacarbazine 6.59 166.0723 Decanoyl-L-carnitine 4.21 316.2483 delta-Aminolevulinic acid 2.41 132.0655 D-erythro-Imidazolylglycerol phosphate 9.48 111.0553 D-Fructose 6.41 203.0526 D-Gluconic acid 9.98 179.055 D-Glucosamine 8.81 162.076 D-Glucosamine-6-phosphate 7.39 260.0531 Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate 3.4 148.0427 Diethyl sebacate 1.69 121.1012 Dikegulac acid 6.56 275.1105 Dimethocaine 2.71 142.159 Dimethyl sebacate 1.46 121.1012 Dimethyldioctadecylammonium cation 1.51 550.6285 Di-n-butyl phthalate 0.93 279.1591 Dioctyl Phthalate 0.91 391.2852 Dipropyl phthalate 6.11 251.1214 Disulfiram 0.93 297.0828 DL-2-Aminocaprylic acid 6.29 160.1332 DL-2-Fluorophenylglycine 7.17 170.0577 DL-2-Methylglutamic acid 8.03 144.0631 DL-Benzylsuccinic acid 8.12 191.0736 DL-Cystathionine 9.88 245.0568 DL-Indole-3-lactic acid 2.14 206.0812 DL-Kavain 4.23 213.0733 DL-Lanthionine 9.95 209.0592 DL-Mevalonic acid lactone 2.56 113.0596 DL-Normetanephrine 1.33 134.0599 DL-Pipecolinic acid 9.6 130.0868 DL-Pyroglutamic acid 6.05 130.0595 DL-Sulforaphane N-acetyl-L-cysteine 6.67 363.0478 DL-Threonine methyl ester 3.12 134.0847 DMSO 1.67 79.0212 Doxepin 2.1 280.1754 D-Pipecolinic acid 9.3 130.0863 D-Xylulose 9.98 115.0383 ectoine 7.91 143.0815 Eicosenoic acid 0.93 311.2963 Enterolactone 5.95 299.1201 Erlose 9.73 527.1582 Ethyl 4-amino-1-piperidinecarboxylate 8.83 173.1285 Ethyldiethanolamine 6.05 134.1175 Etilefrine 5.3 182.1282 Fenchone 6.74 153.1274 Fenirofibrate 5.98 303.0741 Fenuron 7.32 165.0986 Flucytosine 5.45 259.0775 Formononetine 1.22 269.0786 Gabapentin 3.17 172.1315 Gabapentin related compound A 1.26 154.1226 Gallacetophenone 1.21 169.0495 gamma-Amino-n-butyric acid 2.3 104.0706 gamma-Glutamylleucine 8.06 261.1444 Geranic acid 1.25 169.1326 Gln-Asn 1.47 261.1295 Gln-Pro 8.11 244.1344 Glu-His 9.82 285.1193 Glutamine 8.67 147.0787 Glycerophosphocholine 8.69 280.0921 Glycine 8.46 76.0393 Glycodeoxycholic acid 4.51 432.3107 Glycyltyrosine 8.18 239.1109 Gly-Pro 8.68 173.0902 Guanidinoacetic acid 8.28 118.061 Guanidinopropionic acid 6.91 154.0611 Guanidinosuccinic acid 8.82 176.0668 Guanine 6.57 152.0567 Guanylurea 6.06 103.0566 Helicid 10.06 123.0406 Heptadecasphing-4-enine 4.86 268.2636 Heptanedioic acid, 1-(2-cyclopentylidenehydrazide) 7.88 241.1546 Heptanedioic acid, 1-[2-[(2-carboxyphenyl)methylene]hydrazide] 2.65 289.1165 Hexadecyltrimethylammonium cation 1.8 284.3311 Hexaethylene glycol 1.78 283.1754 Hexamethylcyclotrisiloxane 1 223.075 Hexanoyl-L-carnitine 5.2 260.1859 Hippuric acid 1.64 180.0655 His-Gly 9.62 213.0982 His-Pro 6.27 235.1191 Histamine 8.55 112.0869 Histidine 9.46 156.0767 Homoserine 8.36 120.0655 Hypoxanthine 5.11 137.0457 Imazapic 3.74 234.0849 Imipramine N-oxide 6.48 102.0914 Imperatorin 8.84 293.0843 Indole-3-carboxaldehyde B 1.6 146.0668 Indole-3-carboxylic acid 1.28 162.072 Inosine 6.41 291.0691 Isocytosine 6.03 112.0505 Isoleucine 3.26 132.1019 Isomaltose 9.07 343.1243 isoquinoline 3.01 130.0651 Isovaleryl-L-carnitine 5.44 246.17 Jasmine lactone 1.09 151.1237 Jasmonic acid 1.47 193.1223 Ketamine 2.28 238.0997 Kynurenic acid 6.29 190.0498 Kynurenine 6.96 209.0921 L-2-Aminobutyric acid 7.88 104.0706 Lactose 9.01 365.1054 Lanosterol 4.82 427.3893 L-Arginine, methyl ester 7.49 172.1073 Lauric acid diethanolamide 6.74 106.0863 Lauric isopropanolamide 1.07 258.2299 L-Carnitine 7.88 162.1124 L-Cysteine-glutathione disulfide 10.05 298.0526 Lewis A trisaccharide 10.01 512.1973 L-Glutamine 8.67 130.0499 L-Glutarylcarnitine 7.82 276.1442 L-Homocitrulline 8.7 190.1186 L-Hydroxyarginine 5.22 128.0818 Linoleic acid 0.97 281.2483 L-Propionylcarnitine 6.43 218.1387 L-Saccharopine 9.82 277.139 L-Serine 9.38 106.0499 L-Tryptophan 6.89 188.0706 L-Tyrosine 4.83 182.0811 Lysine 9.6 147.1128 Mafenide 5 187.0589 Malonyl-L-carnitine 8.64 248.1128 Maltitol 9.07 367.1171 Melamine 5.83 127.0724 Melibiose 9.07 360.15 Mesterolone 5.9 287.2369 Methacholine cation 6.69 160.1331 Methanone, (1-butyl-1H-indol-3-yl)(4-methoxyphenyl)- 2.88 135.044 Methioninesulfoxide A 8.63 166.0533 Methohexital 6.9 263.1318 Methoxamine 5.08 212.1306 Methyl 4-hydroxybenzoate 6.83 153.0552 Methylpalmitoleate 0.93 269.2475 Metoprolol acid 9.53 191.0665 Miglitol 8.01 208.1181 Mirtazapine 8.27 266.1598 Moclobemide 1.86 269.1185 Myristoyl ethanolamide 1.88 272.2584 N-(4-Aminobenzoyl)-L-glutamic acid 3.94 249.0842 N-(4-Hydroxyphenyl)propanamide 1.1 166.0903 N-(4-Piperidinyl)acetamide 5.66 143.1152 N-(Benzoylglycyl)glycinamide 3.01 162.0553 N,N,N-Trimethyl-5-[(tricyclo[3.3.1.1(3,7)]dec-1-ylmethyl)amino]-1-pentanaminium cation 8.67 145.17 N,N'-Diacetylchitobiose 8.24 447.1575 N,N-Dimethylarginine 9.05 203.1502 N,N-Dimethyldodecylamine N-oxide 2.1 230.2478 N,N-Dimethylguanosine 5.74 312.1305 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 9.46 110.0713 N-.alpha.-Acetyl-L-arginine 8.17 217.1295 N.alpha.-Acetyl-L-lysine 8.31 189.1234 N-.alpha.-Acetyl-L-ornithine 7.36 115.0872 N.alpha.-Methyl-L-lysine 6.68 144.1027 N2-Methylguanosine 6.59 298.1143 N5-(1-Iminoethyl)-L-ornithine 6.38 174.1237 N8-Acetylspermidine 8.96 188.1757 N-acetyl putrescine 7.02 131.1178 N-Acetyl-.beta.-D-mannosamine 4.55 186.0768 N-Acetylaspartylglutamic acid 8.2 305.0991 N-Acetyl-D-galactosaminitol 7.52 224.1131 N-Acetyl-D-glucosamine 4.55 138.0549 N-Acetyl-D-lactosamine 8.39 406.132 N-Acetyl-DL-leucine 6.66 128.1069 N-Acetyl-DL-valine 7.02 160.105 N-Acetyl-D-norleucine 4.1 132.1009 N-Acetyl-epsilon-caprolactam (double check) 2.12 156.1019 N-Acetylglucosaminylasparagine 9.63 336.1401 N-Acetylhistamine 6.27 154.0974 N-Acetylhistidine 8.22 198.0873 N-Acetyl-L-alanine 3.08 132.0488 N-Acetyl-L-carnosine 8.46 313.0894 N-Acetyl-L-tyrosine 4.85 224.0912 N-Acetylneuraminic acid 9.37 310.113 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy- 8.52 314.0844 N-Acetyl-p-fluoro-DL-phenylalanine 6.38 138.0741 N-Acetylphenylalanine 2.72 208.1004 N-alpha-methylhistamine 7.54 126.1025 N-Carboxyethyl-.gamma.-aminobutyric acid 2.65 140.0706 NCGC00169887-02!2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid 2.14 225.0753 NCGC00380609-02!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one 3.75 225.0756 NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 6.98 431.0972 N-Cinnamoylglycine 2.71 206.098 Neohesperidose 5.08 309.1211 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 9.32 189.1597 N-epsilon-Acetyllysine 8.17 189.1244 Nevirapine 1.7 267.1211 NG,NG-Dimethyl-L-arginine 8.99 172.108 Nicotinamide 1.78 123.0553 Nicotinamide riboside cation 7.61 123.0552 Nifenazone 2.52 309.1306 Nifuroxazide 5.6 121.0284 N-Isovaleroylglycine 4.58 160.0971 N-Methylalanine 7.82 104.0718 N-Methylaniline 4.35 108.0802 N-Methylbentazon 5.54 255.0838 N-Methylglutamic acid 8.5 162.076 N-Methylisoleucine 6.61 146.1202 N-Methyl-L-glutamic acid 2.9 116.0706 N-Methyl-L-leucine 5.47 146.1167 N-Methyl-L-threonine 3.05 116.0706 N-Methyl-L-valine 6.71 132.1019 N-Methyllysine 9.39 161.1284 Norfloxacin 8.83 320.134 N-Phenylacetyl-L-homoserine lactone 1.06 220.0973 N-tert-Butoxycarbonyl-b-nornicotryine 1.45 189.0621 N-Z-L-Homoserine lactone 3.66 258.074 Octopine 9.68 247.1401 Oleamide 0.99 282.2792 o-Phosphocolamine 9.37 142.0258 Ornithine 9.65 133.0971 p-Acetamidophenyl .beta.-D-glucuronide 5.74 350.0861 Pantothenic acid 3.65 220.1179 Pentaethylene glycol 1.73 239.1489 Phenanthrene 1 179.0825 Phenylacetaldehyde B 5.73 121.0648 Phenylacetylglutamine 5.98 265.1187 Phenylalanine 6.95 166.0863 Phenylethanolamine B 5.72 138.0913 PHIP 1.65 225.11 Phosphocholine 9.41 184.0734 p-Hydroxybenzoylecgonine 1.45 186.1125 Piceatannol B 7.14 245.0761 Picrotin 1.1 311.1178 piperidine 5.34 86.0964 Piracetam 4.8 126.0552 Polydatin 1.45 241.0966 Pregabalin 6.2 142.1227 Pro-Ala 1.72 187.1391 Pro-Gln 8.74 244.1292 Pro-Leu 7.41 229.1546 Pro-Leu-Lys 9.24 357.2496 Prolinamide 6.62 115.0862 Proline 7.83 116.0734 Proline-hydroxyproline 8.67 229.1183 Pro-Lys 9.2 244.1656 Propanoic acid, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]- 8.8 155.0434 Propylphosphonic acid 6.9 249.0609 p-Tolyl-.beta.-D-glucuronide 6.73 302.1234 Pyridostigmine cation 3.84 181.0971 Pyridoxal 1.93 150.0558 Pyridoxal phosphate 2.86 150.055 Pyridoxamine 9.6 169.0947 PyroGlu-Cys 7.99 233.0632 PyroGlu-Pro 3.94 227.1026 Pyroglutamic acid 8.8 130.0499 PyroGlu-Val 6.23 229.1183 Pyrrole-2-carboxylic acid 4.14 112.0393 Quinolone 1.45 146.0577 rac-.alpha.-Methylkynurenine 2.7 223.1063 S-Adenosyl-homocysteine 8.82 385.1288 S-Adenosyl-methionine 9.76 399.1445 Serine 8.74 106.0499 Serotonin 1.61 177.1076 Simeton 4.55 128.0818 Sitagliptin 8.08 235.0788 S-Methyl-3-thioacetaminophen 1.37 198.0699 sn-Glycero-3-phosphocholine 8.69 258.1104 S-Sulfocysteine 8.06 201.9838 Sucrose 8.56 365.1054 Sulfanilic acid 3.82 174.0219 Sulfanitran 6.59 336.0704 Tanshinone I 7.96 277.0894 Taurine 7.88 126.0219 Tebupirimfos 6.45 277.0795 Tetraethylene glycol monomethyl ether 1.46 209.127 Tetraglyme 1.04 223.1589 Thiamine cation 7 265.1118 Thioarginine 9.64 116.0706 Threonine 8.27 120.0653 TMAO 5.71 76.0757 trans-2-Phenylcyclopropylamine 3.78 117.066 trans-3'-Hydroxycotinine O-.beta.-D-glucuronide 6.73 369.1293 trans-4-Aminocyclohexanol 5.47 116.1069 trans-Ferulic acid 4 177.0546 trans-Nicotine-1'-oxide 6.47 179.1173 trans-Zeatin 6.07 220.1188 Tri(ethylene glycol) monoethyl ether 1.19 179.1242 Tributylamine 1.98 186.2216 Triethyl phosphate 1.01 183.0774 Triethylhexyammonium cation 5.06 102.1277 Trigonelline 7.54 275.1026 Tripelennamine 1.73 256.1754 Triphenylphosphine oxide 4.95 279.0951 Tris(2-butoxyethyl) phosphate 0.95 399.2503 Tris(hydroxymethyl)aminomethane 8.05 122.0803 Tropine 5.77 142.1226 Troxipide 4.74 295.161 Tryptamine 5.17 161.1161 Tryptophan 6.89 205.0972 Tyrosine 7.79 182.0798 Urea 2.95 121.072 Uridine 8.33 245.0744 Urobilin 5.57 591.3172 Valeroyl salicylate 8.08 245.0744 Val-His 4.26 128.0803 Vamidothion 1.31 146.0634 Vitamin C 1.3 177.0396 Wogonoside 6.92 461.1078 Xanthine 5.74 153.0406 Xanthurenic acid 6.56 206.0448 Z-Ligustilide 2.07 191.107