Metabolite_name RefMet_name Lipkin003_posHILIC_DPCSF2216_007.d Lipkin004_posHILIC_DPCSF6529_083_2.d Lipkin010_posHILIC_DPCSF9145_018.d Lipkin016_posHILIC_DPCSF3752_069.d Lipkin019_posHILIC_DPCSF3671_034.d Lipkin028_posHILIC_DPCSF8065_085_2.d Lipkin044_posHILIC_DPCSF6143_067.d Lipkin048_posHILIC_DPCSF7598_086.d Lipkin064_posHILIC_DPCSF5421_088.d Lipkin069_posHILIC_DPCSF3712_009.d Lipkin076_posHILIC_DPCSF5502_070.d Lipkin078_posHILIC_DPCSF5981_073.d Lipkin080_posHILIC_DPCSF8371_014.d Lipkin081_posHILIC_DPCSF7638_068.d Lipkin093_posHILIC_DPCSF7263_094.d Lipkin096_posHILIC_DPCSF9226_039.d Lipkin097_posHILIC_DPCSF4353_065.d Lipkin100_posHILIC_DPCSF6448_016.d Lipkin105_posHILIC_DPCSF7944_046.d Lipkin109_posHILIC_DPCSF1870_082.d Lipkin120_posHILIC_DPCSF3152_084.d Lipkin001_posHILIC_DPCSF0426_003.d Lipkin037_posHILIC_DPCSF3285_072.d Lipkin041_posHILIC_DPCSF6765_032.d Lipkin066_posHILIC_DPCSF2603_048.d Lipkin071_posHILIC_DPCSF1576_044.d Lipkin072_posHILIC_DPCSF7863_071.d Lipkin074_posHILIC_DPCSF1495_036.d Lipkin077_posHILIC_DPCSF7476_001_2.d Lipkin103_posHILIC_DPCSF9826_042.d Lipkin107_posHILIC_DPCSF9012_005.d Lipkin110_posHILIC_DPCSF2938_066.d Lipkin007_posHILIC_DPCSF4592_121.d Lipkin011_posHILIC_DPCSF6890_090.d Lipkin014_posHILIC_DPCSF1815_122.d Lipkin023_posHILIC_DPCSF9506_013.d Lipkin027_posHILIC_DPCSF1041_058.d Lipkin029_posHILIC_DPCSF7318_087.d Lipkin030_posHILIC_DPCSF7877_079.d Lipkin032_posHILIC_DPCSF8478_008.d Lipkin042_posHILIC_DPCSF0747_027.d Lipkin046_posHILIC_DPCSF1896_029.d Lipkin049_posHILIC_DPCSF4633_104.d Lipkin052_posHILIC_DPCSF5274_054.d Lipkin053_posHILIC_DPCSF7970_102_2.d Lipkin057_posHILIC_DPCSF6088_055.d Lipkin063_posHILIC_DPCSF3137_060.d Lipkin068_posHILIC_DPCSF8824_081.d Lipkin075_posHILIC_DPCSF9627_092.d Lipkin087_posHILIC_DPCSF3686_093.d Lipkin089_posHILIC_DPCSF0614_035.d Lipkin090_posHILIC_DPCSF7410_043.d Lipkin091_posHILIC_DPCSF8692_015.d Lipkin094_posHILIC_DPCSF8183_080.d Lipkin099_posHILIC_DPCSF6688_062.d Lipkin101_posHILIC_DPCSF9292_037.d Lipkin104_posHILIC_DPCSF0868_089.d Lipkin106_posHILIC_DPCSF6902_103.d Lipkin117_posHILIC_DPCSF8397_025.d Lipkin119_posHILIC_DPCSF4165_101.d Lipkin018_posHILIC_DPCSF9719_033.d Lipkin020_posHILIC_DPCSF2029_041.d Lipkin031_posHILIC_DPCSF4927_074.d Lipkin033_posHILIC_DPCSF5395_077.d Lipkin035_posHILIC_DPCSF5447_011.d Lipkin045_posHILIC_DPCSF7023_091.d Lipkin050_posHILIC_DPCSF7664_076.d Lipkin065_posHILIC_DPCSF8732_075.d Lipkin067_posHILIC_DPCSF6728_056.d Lipkin086_posHILIC_DPCSF7329_006.d Lipkin102_posHILIC_DPCSF0909_078.d Lipkin118_posHILIC_DPCSF1174_023.d Lipkin005_posHILIC_DPCSF7756_002.d Lipkin009_posHILIC_DPCSF9332_017.d Lipkin024_posHILIC_DPCSF0106_108.d Lipkin034_posHILIC_DPCSF0828_031.d Lipkin036_posHILIC_DPCSF6128_115.d Lipkin039_posHILIC_DPCSF3310_047.d Lipkin056_posHILIC_DPCSF0146_105.d Lipkin084_posHILIC_DPCSF1281_053.d Lipkin098_posHILIC_DPCSF7115_106_2.d Lipkin108_posHILIC_DPCSF2710_064.d Lipkin113_posHILIC_DPCSF6555_107_2.d Lipkin114_posHILIC_DPCSF7797_045.d Lipkin116_posHILIC_DPCSF6769_051.d Lipkin038_posHILIC_DPCSF2750_120_2.d Lipkin043_posHILIC_DPCSF8865_117.d Lipkin051_posHILIC_DPCSF3605_116.d Lipkin055_posHILIC_DPCSF1215_019.d Lipkin059_posHILIC_DPCSF2924_118.d Lipkin092_posHILIC_DPCSF2110_119.d Factors - Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE 1_15N2-L-Arginine iSTD 15745 198137 202370 306836 194406 204535 241952 243752 234993 190930 244795 192537 211038 353777 372644 260699 248385 376975 188955 265067 396653 267079 201424 186525 208050 205691 178420 160997 110764 214794 290389 308153 202181 227520 231532 306889 190368 209879 182774 247980 189611 192725 210190 209707 145754 259918 266199 317861 185089 342584 197891 159876 310358 299267 270496 199659 336405 265011 271250 255047 197718 174817 282598 199580 225549 219996 206404 252056 168661 175684 261459 237134 206759 189344 229914 216422 302564 220883 225675 185232 153626 243264 136733 280301 222704 138426 245341 194180 209636 218690 288742 1_4-Cyclohexanedione 1118 820 157 704 5627 472 518 5534 160 1699 1818 1375 6203 2405 5443 2805 1026 878 19043 2264 493 5528 794 19948 8779 1554 733 5572 689 3439 5067 291 1189 1908 1882 1155 4671 5615 442 4548 6765 3854 73 1404 4444 1328 452 5312 1347 4977 1028 5887 1942 397 7579 3820 664 2601 6327 765 9475 417 1206 495 4989 602 519 680 428 413 876 4819 415 951 1241 6366 8806 5107 6740 1431 5971 722 481 7754 5230 1077 1295 1040 565 10540 461 1_7-Dimethylxanthine Paraxanthine 298764 250486 333326 100975 663090 28571 139471 32406 110048 322107 159256 16101 391517 132367 29153 449825 167760 272852 197134 140856 30359 78449 55956 11076 10677 66850 74627 58508 91083 354697 1989 311325 46098 114552 108161 24856 380547 39441 21266 342305 71178 171756 89551 5372 192557 34089 318504 4459 93443 87915 169611 129368 27122 66421 25848 75393 49703 25933 113516 61042 375421 236462 110141 142614 129534 20484 146657 240856 36400 153298 46897 28858 61378 28677 431725 14066 40971 176081 9135 732 152373 83935 22181 251766 157213 102986 108340 69072 1_CUDA iSTD 552754 511306 607159 458813 507534 392617 558387 529666 431417 500790 505843 403739 514794 651355 490523 517800 561032 485692 378320 526428 503138 599788 498944 535908 490915 482401 505172 423660 582492 503637 484732 513811 443086 504148 499565 566474 477695 535796 282017 545930 294064 496704 456599 531616 507824 547854 606330 494326 508503 575889 477400 496086 568318 582083 572439 565274 346738 511015 530746 484465 494820 445576 538764 439978 468644 485140 486790 486308 472322 503994 510839 504696 298298 572975 473701 486657 547950 517141 368545 610678 472483 501616 528296 491355 366957 253410 504755 448224 464502 462596 408774 1_D3-AC(2:0) iSTD 960879 886467 880355 972822 865518 617447 1082764 925411 1040910 697241 852896 821135 923766 1078807 1218668 1122816 967874 1297521 874743 1005344 1380336 991853 855747 839768 758361 805568 824768 722644 682827 1100645 1065683 1260595 765888 906926 928656 1036834 818497 828983 817200 1017013 751205 764069 843939 789538 779914 995533 1082260 872908 736133 1133751 783652 740332 1268410 1131870 1104315 949722 1129578 1025495 1120125 983230 888900 878299 994240 803365 917340 866922 892517 885398 645389 711308 1092886 968426 917637 905858 887740 925330 1217035 977275 901399 727878 638221 957880 416568 1099561 870853 247765 835508 799551 795080 733227 998125 1_D3-Creatine iSTD 178453 174241 176300 166568 193286 150228 213783 179478 154369 184162 179081 182990 175493 407233 197367 212951 203065 166065 196546 188558 194928 168884 193026 179256 248630 169521 184336 164217 120318 204775 180528 211167 175757 180286 167837 166970 169011 176990 162926 184113 160246 153377 169457 189157 153181 185019 177867 184094 181811 187003 155532 148543 212236 194560 182682 182228 202281 174967 187920 182080 178793 139259 180956 183645 196865 180964 176017 178200 149684 184160 162160 169859 168462 187819 190239 199871 188668 186423 170918 138579 150675 157474 100310 215961 176164 125525 212252 199050 169991 186243 245915 1_D3-Creatinine iSTD 561886 562751 639351 524551 546275 559614 731211 538707 541462 588026 484847 536392 583057 1015561 565835 526692 529722 555538 591712 520979 538343 606982 519467 598039 681834 528504 544989 546867 518511 520909 528602 543193 577626 623040 596011 662711 596048 615689 571240 623696 574832 507761 573291 620514 522913 655437 596035 490907 568755 729866 530505 542876 627306 595601 669108 699697 525596 491708 500053 616524 618236 520622 539779 590100 595386 620924 666659 532242 515637 541120 529547 523732 523932 512800 636206 625772 523648 541119 543114 580641 513847 552078 439331 631078 641919 520560 542871 518879 595537 523896 767444 1_D3-DL-Alanine iSTD 110282 105479 71367 117137 82509 86405 126437 109558 110423 103090 102228 105334 106272 192561 135131 100976 116418 96309 73784 118744 108952 113361 105506 73618 97747 78503 102291 73968 55312 79711 121452 127525 110708 111320 111550 115785 99753 109533 105323 113949 70847 76360 100823 103322 74486 111043 117668 126261 96934 118861 82849 56539 134138 133201 126655 85433 130506 115381 107769 118705 74127 81299 111725 103092 116444 105079 106647 120664 88553 101596 122790 94311 110807 90136 111992 98500 111802 91146 108181 96255 75205 108319 74334 116759 113067 89128 119196 98835 100293 103976 133257 1_D3-DL-Aspartic acid iSTD 90530 86170 60048 227156 66851 72714 158527 170261 199333 105220 124668 108049 105622 173916 403532 224253 163114 345473 73748 277760 457812 94940 115919 51206 61999 102679 79503 50218 18545 127374 312718 441495 87707 86723 127799 149372 78653 103442 94107 161422 68445 73629 122393 82738 39035 231529 293809 298370 68678 309872 151618 53862 373832 385653 267962 111420 330360 280994 287348 203507 63333 81343 184246 97204 133725 107929 106144 279378 67803 76579 322550 173718 105568 65056 95345 106046 326884 92756 217796 103856 42731 252340 45625 281600 151041 56975 92937 73815 104357 79023 303016 1_D3-DL-Glutamic acid iSTD 225945 196090 122484 404750 139641 151917 316096 340333 407895 220061 290917 213341 227732 395257 550429 370079 300577 430447 128625 390755 646572 268022 222593 131843 165816 242481 190786 118424 35838 209780 442524 569689 207955 228644 299721 279982 202942 231640 203384 289656 163896 166458 270608 198630 71227 373185 459470 496399 179040 472198 307978 94332 488485 516679 396104 241188 477727 411528 427786 337244 126733 170005 335826 198428 274230 236913 229427 445441 176857 179667 480673 339867 221003 149584 220073 201197 458581 189059 372146 206870 95046 363532 86933 446348 298173 116570 227961 187106 202971 199022 448652 1_D3-Histamine_N-methyl- iSTD 561054 532505 334821 559722 369189 457133 643142 509274 542165 482596 482023 482760 573003 651751 616599 396382 558263 612484 343718 523344 605165 571659 522829 355456 367441 286686 492643 313235 497831 343256 573841 575425 534406 545516 543742 606119 512663 528553 530506 617173 343666 384170 484782 484471 532272 537261 598364 517521 468455 616640 344306 255513 599460 607962 590492 382734 555191 540460 457045 540680 353495 376519 599058 509122 601412 556553 528388 509734 406352 472839 601632 379358 556327 412817 521569 429088 647233 460706 512817 544781 471475 533315 527061 472301 526380 324248 513903 480413 512213 472233 582113 1_D3-L-Carnitine iSTD 1539 1584 1371 960 1470 363 586 1509 885 1145 1199 38235 441 427 768 100 455 1677 174 581 4484 1191 1068 1386 352 346 145 745 1985 897 470 1213 455 457 559 585 778 1071 878 444 713 1379 1619 670 1401 1508 666 721 896 617 668 804 1906 1317 848 1538 333 816 735 864 2182 1051 1168 1340 181 627 1202 639 1219 427 58 804 1810 1254 1194 1784 1343 1_D5-L-Glutamine iSTD 250511 233124 198151 278604 213258 207798 291198 255490 303442 230796 254112 239688 231080 440675 348596 285730 110443 273445 210371 287028 515103 245245 221093 195978 231825 207688 218888 185241 81999 233887 285229 318453 215234 254016 248584 244550 236434 234673 210641 271605 222356 203827 239658 239444 164348 271326 290144 290793 222242 311470 240016 169468 307730 348195 312100 233694 310925 283681 298539 271629 202249 211766 262466 220506 260344 251373 246541 73544 205584 218111 306330 282955 187633 212962 257457 260568 263560 223923 262962 229384 153678 245354 135576 283358 267627 44039 256485 221749 240390 233068 335276 1_D9-Betaine iSTD 1474960 1380098 1496661 1425331 1453768 1302211 1553423 1412638 1509108 1271641 1368831 1394411 1500145 1838665 1560741 1602809 1486896 1562852 1457150 1464022 1556156 1497806 1382688 1467948 1434019 1336613 1418777 1321348 1226029 1573598 1445727 1528952 1334206 1478888 1477047 1563172 1420937 1426427 1448570 1549534 1320771 1273588 1388696 1344148 1359240 1482206 1595621 1299402 1359166 1643178 1331825 1394565 1651903 1525418 1616101 1511341 1550621 1472018 1546616 1546347 1472398 1388612 1514622 1398991 1480752 1448758 1442332 1418366 1255496 1336331 1543297 1461810 1412534 1408878 1493309 1634308 1638063 1576731 1402452 1206746 1205989 1462456 944427 1595254 1466252 1315551 1446382 1307148 1362342 1212517 1556962 1_D9-Butyrobetaine iSTD 293 418 238 197 227 729 18863 20015 212 495 917 273 235 224 155 356 229 2927 85 4766 195 291 248 433 398 326 158 240 207 328 8877 233 1_D9-Caffeine iSTD 237330 242216 256679 230023 199629 137576 168176 221935 145964 170666 189740 183964 260206 212871 117189 182375 199047 233949 159572 226989 237043 277862 242540 222416 206277 219837 245487 209430 283080 165178 156077 151412 164513 223144 229635 195169 177181 248693 185277 240972 178218 190436 187519 244293 160395 256965 301662 169491 234856 267214 198211 211097 264217 240759 272338 253718 182617 243335 201955 196824 217616 159325 250444 219363 212413 248755 196002 226784 209614 166013 182007 225351 94534 227105 207205 200393 260140 188241 130388 265912 171724 253924 197138 202216 215791 130708 183335 200563 233643 153860 169793 1_D9-Choline iSTD 1876046 1866769 2052513 1753678 1782877 1671688 2064082 1878396 1816101 1667017 1661432 1717349 1902678 2409840 2024058 1949782 1887939 1912388 1892161 1690218 1639792 1983628 1763600 1910280 1908210 1726229 1787536 1722646 1355490 1910117 1964168 1961413 1718947 1981716 1905224 2086161 1873790 1935953 1788840 2114472 1636723 1650722 1860613 1824881 1855522 2008877 2092759 1692893 1802410 2237397 1728802 1759189 2133077 1943164 2121811 1986456 1876470 1896685 1895654 2121294 1956218 1797471 2049616 1812233 2026866 2055865 2008664 1799880 1664934 1841243 2047942 1844516 1831094 1694746 1943483 2113185 2164716 2086272 1814929 1658788 1688602 2023976 1442157 2065727 1948236 1569235 1958117 1686334 1966858 1817060 2074475 1_D9-Crotonobetaine iSTD 64648 58631 55444 46887 68127 54252 67253 45447 55630 59884 58603 65344 51633 200952 62876 51350 62356 37118 65846 51949 35135 53244 52486 58873 117704 58580 41499 65750 30170 47788 53106 48312 52374 62691 53384 48380 59278 60045 61171 57814 52335 55888 54756 67632 44263 56538 47905 54882 75730 46790 47930 63519 50336 53550 46102 61024 48563 46924 47467 51732 63233 42757 45028 56873 54643 57172 62998 51980 58408 70745 43219 48250 46340 32401 73816 64211 41677 44671 45939 48545 45050 41251 32907 52014 51636 87814 77249 52977 55620 62115 62631 1_D9-TMAO iSTD 532073 529435 542013 563703 535878 484215 629153 553042 578258 510924 511403 502165 532102 584924 629536 638834 547844 702865 554845 587033 712654 541117 513315 532045 507792 531891 503423 489919 474820 618931 607879 661046 514426 532642 543270 603269 514820 528194 525882 613811 508614 479921 521435 500145 508568 595139 635210 583067 499240 618613 509893 488228 689242 631938 605881 587348 604126 591006 622485 581259 531472 524642 615131 509761 578768 532420 546475 568656 473182 498745 609434 574737 540789 538535 518351 588905 674182 585270 560357 504900 486348 576157 491128 620307 541502 511698 532223 498617 511806 495670 593278 1-Hexadecanoyl-sn-glycero-3-phosphocholine LPC 16:0 3931 4939 3934 4903 5825 14625 7024 9748 5888 2482 8187 3300 22983 2132 7715 10502 27821 6252 8123 7595 15711 4661 8064 8150 4934 5312 3557 3980 4744 7877 5943 8191 56077 11278 8378 37794 7733 10165 24002 8988 5448 5201 4259 3726 7619 9736 12199 5900 5511 5986 7654 7469 12121 19015 4152 8123 24953 8529 15461 5937 11313 6633 16511 5814 14117 6773 5258 19769 8485 11413 9284 11464 3594 6611 5570 6687 14479 14970 4169 34280 10941 5123 140963 5323 4635 4189 36474 3591 6934 3198 8647 1-methyladenosine 1-Methyladenosine 71496 58900 49418 92026 52560 29340 79678 50239 48368 61129 60060 53813 79456 26430 67726 83677 61234 94477 46734 74143 54780 63725 44141 23682 46387 42252 26848 161 70489 59074 73407 81190 63423 53391 61404 40504 52117 38438 60385 29738 54422 52244 38333 62031 40175 67332 86882 32239 49447 47189 32461 51384 51317 35708 49113 85143 72781 77417 35075 42142 94549 62686 67843 45139 40537 44904 46650 35846 38714 98794 67184 79392 129148 46029 55941 84147 50162 57127 41513 46988 44573 36658 42079 61297 28541 45528 65107 34685 47503 43728 1-Methylnicotinamide 1-Methyl nicotinamide 4183 2193 278 7590 442 11064 5910 20582 5359 5818 5092 35135 5869 1524 5107 281 5080 8444 304 15172 3564 14779 1456 328 318 231 422 294 6665 6255 1600 30689 149002 11829 4409 543 3750 390 677 288 346 4230 4453 7461 2415 5594 8787 8958 263 213 6443 81345 3624 364 7113 4546 745 1192 384 340 9769 4238 645 821 845 4365 4411 3418 2687 545 1435 435 1458 190 1049 256 4294 1526 3751 2202 40302 417 1177 2542 603 7331 1264 797 1041 1_Val-Tyr-Val iSTD Val-Tyr-Val 320483 266977 301986 322934 256748 207366 396701 311351 334204 125013 263603 243838 337627 347580 413333 405204 295026 459540 268478 333227 448538 352633 258590 255587 193213 257825 243511 212038 263343 407235 362909 425155 301993 291329 310005 398244 253369 271530 276390 401196 268904 234923 258173 219115 298082 350898 407226 377586 219758 472131 249846 209388 465189 419174 388237 317594 394005 397129 402721 310532 265811 258451 391716 245065 379134 303667 264037 315411 201743 220729 378337 290397 306433 275977 247331 314605 474461 362012 318277 344671 231323 320975 305188 365893 281789 118703 288383 223789 253840 233701 380549 2_2^_2^^-Nitrilotriethanol Triethanolamine 20989 31200 350 162756 1087 88207 35673 44565 81864 13551 85637 1293 10595 3768 87768 1758 20284 70248 206 27702 58348 43581 485386 673 698 203104 468 79248 29106 561 130860 32166 57460 30122 32888 57005 27194 23942 1276 854 44324 13967 114510 1311 22089 91708 37453 75157 560 654 18398 178957 17617 78601 59622 441 51993 1337 640 47236 99601 69868 50918 14382 18384 6327 30524 46945 183242 496 125110 1251 89311 466 98428 14201 46691 25814 224295 374 10412 40958 103130 53269 43650 22755 61599 2-Hydroxychalcone 2-Hydroxychalcone 1442 1329 1080 1175 5644 1562 2503 1893 1663 2958 5823 3098 3-Hydroxypyridine 3-Hydroxypyridine 57186 8214 495 22535 31475 5027 56068 21940 15091 38277 83689 901 1039 17616 10040 106038 22001 21240 113463 1105 1108 38230 881 602 3570 10218 16180 1386 59221 21266 11921 632 1959 5986 4801 5358 441 5493 3508 8561 4243 1561 1447 18704 1741 9951 12713 862 509 9105 1723 14456 1354 14118 10089 19621 3890 20352 7381 10853 7258 1706 4689 16513 1696 30678 1265 3493 25580 7561 1062 12463 17888 3595 31891 869 3882 25404 20884 49849 10070 48091 134867 1305 15726 5929 12682 1537 11577 1087 3-Methylhistidine 3-Methylhistidine 2821 2699 578 4359 2078 2358 2009 1700 2176 2490 2240 1233 3716 544 2824 4267 1351 8904 2651 3276 1659 4652 1471 1079 485 3550 2553 1746 1603 915 2021 4744 3220 1448 4013 5004 1916 3007 1577 1987 1285 1971 2611 1113 539 1720 2563 20844 999 3986 986 325 2205 2110 2472 769 2960 17592 1666 2536 1112 1240 7004 1472 5197 1897 2000 3285 3332 1410 1128 920 2174 640 761 927 1680 942 4042 8285 2166 2252 9447 1671 3470 1281 941 1711 2258 2678 1708 4-Acetamidobutyric acid 4-Acetamidobutanoic acid 88334 70455 59000 99096 75362 38329 90332 82257 72880 52887 70616 72429 91101 41192 127197 180420 68519 180890 92929 122532 152887 80971 90031 56681 41631 98665 45470 41620 47492 108093 95199 144127 67974 70919 62752 84393 51969 44034 61388 79510 68049 90680 64241 56209 78715 55002 76484 113129 41923 73697 54947 45216 97667 122780 66754 55498 135989 127311 184081 49063 48418 93769 89885 62080 76673 59200 48033 84290 54965 53790 110332 122119 95091 110761 41657 86645 120912 118534 75145 29727 45045 56072 171783 98903 34247 33197 82794 91756 53741 58565 44288 4-Guanidinobutyric acid 4-Guanidinobutanoic acid 7330 8921 40915 9145 66633 5612 12067 3927 7950 6139 9541 13441 6633 4074 14014 63142 10855 80428 10544 1143 16198 11856 60658 42983 115330 8788 61221 3709 65485 5292 10718 5127 4630 3994 565 11036 4351 39518 4452 53575 45282 6878 8300 7320 10610 5408 7700 43541 3131 58861 71225 1475 20093 13797 78928 9028 5831 41441 7446 53892 67673 4099 12129 8422 3146 13992 8497 19713 5252 9887 58660 8476 55531 16097 58449 518 36888 5983 8220 4648 9364 5940 48428 10063 9065 5378 6163 2525 3554 7767 4-Methyl-5-thiazoleethanol? 5-(2-Hydroxyethyl)-4-methylthiazole 396 150 3532 5_2^_3^-Trimethoxyflavanone 5,2',3'-Trimethoxyflavanone 31821 31122 20296 29099 21014 30470 29446 29873 28601 31363 30248 29757 32307 13797 25181 23392 28473 27891 17204 28079 4157 30701 31160 19812 19144 20410 31873 24842 284 18279 27363 25512 32906 26026 30141 32395 31194 31376 31571 31178 21091 28129 30790 29717 34770 29216 28896 27896 31783 29105 24931 19793 24897 26673 29651 17910 25987 26780 23295 29479 21090 25501 28413 31893 30953 31100 31115 28070 32036 30994 27858 22228 27743 26053 28624 23422 27647 26306 28546 31492 35549 27859 31076 25547 30334 29371 28222 28347 28838 30668 27271 5-Methoxy-3-indoleacetic acid 5-Methoxyindoleacetic acid 290 12971 5^-Methylthioadenosine 5'-Methylthioadenosine 62025 42929 2070 39676 1398 46375 18550 50589 24095 48731 48429 15014 87195 22322 50811 3938 45314 75838 1346 45048 20714 62105 39221 309 1803 4117 27622 1934 30092 1708 56292 17811 43845 58099 42661 73407 24756 36314 9859 66319 409 301 59706 35974 72587 25179 20408 20084 40171 90646 3583 2356 67501 28347 22489 1592 83737 152765 3648 74945 1257 1595 36534 40159 55206 59061 30152 49040 20750 67974 41175 5031 66198 3490 46815 521 59390 29366 10720 55864 35191 95365 4247 17724 16971 48158 67117 55770 44187 43294 6-Hydroxyflavone 6-Hydroxyflavone 1631 1220 1926 4502 2438 1498 2159 2594 1731 2107 2451 1866 7079 1364 2863 2097 1897 2214 908 1416 1538 3089 1822 2324 1904 1054 1642 1020 1949 2351 2569 1983 4589 2716 2876 Acetominophen 8798 4338 4921 4329 805 25635 1609739 93250 2643 1316262 849392 4107 119911 1339706 1690164 1383670 1379167 7384 878727 696 895 1061 3160 3697 1365 232710 1680 1536 753915 659 701110 1362 1298637 271982 1354 856 1096 914 1119131 1182 1181 9838 85669 1176312 3995 1047 35769 2443 1061 593 1357 2636 987 2630 440 19537 304960 1151 1017 2128 2169 1835 1877 327885 1100 1494 1518 4241 948 436610 1266 17685 1478 14436 7996 1085 1276 1011 2449 Acetylcarnitine CAR 2:0 214790 160218 247925 376325 278368 303338 295426 273395 116996 873700 182458 273572 436943 105814 173834 330487 162300 303497 83246 430980 188145 182944 215111 73779 544865 200400 237970 1819 206441 332207 168768 906254 234024 452396 575270 230691 514706 348012 208061 310162 239694 310155 233403 174747 291436 592475 988811 246198 217456 395562 208747 410164 442539 368950 446306 308692 527500 399892 247006 299393 326517 619194 219449 657475 420889 385094 616970 582496 356571 352978 175533 357029 252648 259787 135312 408620 182203 494478 211036 376496 397311 2993862 308609 602719 193354 392233 139973 389371 388974 331145 Adenine Adenine 9082 7230 4280 8728 3338 11978 2716 11795 4867 4483 6161 1260 9294 1727 4925 5305 7519 8277 6811 8234 6320 10740 11285 6899 2267 3251 3796 2737 11135 1606 5898 8010 7794 8203 6577 9935 11364 8099 7068 7125 11412 8754 5186 3608 10343 6969 1388 1435 4724 12591 4740 1410 7535 1338 7541 4432 8346 19100 7581 7668 3476 2606 9818 13326 11478 11538 4556 6491 2110 6517 6147 7388 9647 5244 6803 6048 16792 7611 1629 720 5618 5780 12346 4772 3428 5814 8464 5865 10396 4060 5040 Allopurinol Allopurinol 56831 55321 60871 62650 42856 38141 67458 66361 46421 38355 63016 43399 46356 23998 44873 59482 63247 89024 46219 57170 107007 106222 71980 54492 29454 41206 49809 40188 42068 76574 59731 71167 49675 59600 42961 50244 39573 39322 39067 58198 41815 48805 44102 47123 63488 52051 52980 50162 35794 56371 54783 28829 69076 58517 89994 53646 77389 56840 78479 45358 44809 63245 49024 58320 32171 39648 46341 44016 26630 41909 59858 55117 57828 74852 27829 40961 60503 74331 47023 11722 38642 51638 69838 56379 32285 22934 49410 55481 37194 39897 39311 alpha-Methyl-DL-histidine 26761 24376 11512 45124 9984 23173 20695 32902 35718 24117 26828 11564 35401 6101 22476 2796 20556 38747 1553 26402 21066 31358 19822 7355 1589 1533 18995 6194 8583 4531 31717 22825 31194 13938 31251 59456 15431 39034 24986 31746 11728 17044 19544 11085 5856 26143 39890 69556 13240 30301 8426 2628 25833 24338 22983 2444 26599 111533 11813 18256 10390 10179 69809 16881 53722 22111 28321 30542 21890 14385 16675 2018 26150 715 8896 9272 17842 4144 45457 44170 14221 19331 75733 11132 44874 16643 10673 14302 18511 39067 13517 Aminolevulinic acid Aminolevulinic acid 34240 19874 17088 31354 44166 18483 26129 39349 21608 20457 41464 43673 14952 12326 38524 102397 45257 84618 20023 39096 41104 35110 31172 33158 16766 15184 17620 12481 17364 96794 30607 70831 25325 23604 27344 25979 26954 13861 34496 24431 13412 49469 23997 11635 31987 33752 29393 39094 17762 24085 28414 9857 24508 35378 15117 16100 43533 41401 46683 16813 37552 43678 27544 28213 16418 20299 41594 25298 15136 18592 35081 35838 33376 84315 11939 49589 40581 50030 21968 19992 16791 22128 38262 39474 14303 17433 24212 23102 18624 24063 21222 Androstenedione Androstenedione 3948 2864 1866 1562 1959 1890 1716 4277 873 1264 17586 10652 1817 1346 1808 1270 7472 2041 1842 1762 1386 1857 1841 1382 1913 1903 17304 1919 6421 6993 2773 1925 2194 2692 1784 1447 1330 1929 1756 9988 9882 2958 1223 1150 14109 882 1365 1483 1984 2282 1632 2002 1846 1999 4033 2030 1538 1857 6154 3803 1613 1579 1598 4631 3297 1281 1917 3320 1656 3245 1538 1555 2919 1669 3612 6881 1621 2973 2377 1697 5923 2054 3889 Anserine Anserine 33345 17213 11833 153503 8327 9121 22015 34214 47157 58970 41971 16310 45961 37426 96423 39502 36574 172476 12221 31480 35359 109364 32630 17577 15201 20074 42270 975 123 13816 20511 95865 15191 43653 40180 91111 44655 16778 7265 32778 47142 12879 33885 32619 16825 68384 84328 39009 15823 139448 21646 4677 82214 1696 64573 18202 124627 84613 85756 42127 6444 15986 14338 15373 6325 13905 42476 10326 19399 12503 57257 60204 41589 44607 27619 33995 39600 52906 21068 992 12100 14142 16306 83625 14817 8090 11152 63722 12185 57466 59534 Arachidonyldopamine N-Arachidonoyl dopamine 4966 3559 5802 13859 5567 3032 3402 4031 3123 3148 4997 4243 5086 5727 6756 5040 4815 2684 3681 3986 4002 4204 3247 2215 3348 3298 4534 5539 5280 6118 5238 4747 6717 9106 3846 15589 3660 1995 5093 3808 7185 4362 3364 3780 3223 3221 2762 4317 3860 11003 4503 3960 9052 4690 3440 4987 11221 4580 3373 6142 4174 3734 3644 3165 2893 7163 5848 9867 5861 11463 4983 4032 4761 7410 5339 6313 9160 10784 4394 9128 3311 13294 27380 4446 3596 9176 Arginine Arginine 267572 288426 168938 391469 220185 161060 330273 323475 428308 275798 250901 286407 296877 113668 368532 297907 227418 419710 156673 339506 420152 345773 274843 182815 118931 238841 277629 192103 190164 294114 349537 441809 295369 227573 352398 316765 312525 251495 308054 277862 201812 214092 278441 216299 222661 325514 446937 431352 244703 390694 320923 177741 438723 449435 328998 255083 421696 426679 393665 327030 196245 293982 434280 245769 320144 226059 270289 416817 311114 268599 421300 295688 335208 238735 211753 227077 422982 235324 430086 354919 218728 370050 401586 316317 313821 213230 176883 241944 207301 176467 248845 Asparagine Asparagine 21780 19668 12152 40199 13432 15321 31327 33223 39081 21648 26994 20819 23471 36018 54120 35194 26979 44854 12586 36290 59838 25294 21566 11702 15587 24284 19000 11794 3942 20431 42086 56863 21340 21761 28354 29006 19826 22364 20724 27270 15554 16044 25714 19451 7299 35338 45984 47814 17937 45867 29602 9368 51197 49222 38655 23102 46342 41753 40928 32195 12598 18367 33069 19113 26756 21225 21528 43130 18179 17755 48070 31713 22512 14647 20751 18939 48510 17563 36145 22406 10454 34792 34629 43670 30117 12139 21114 18225 18421 18440 43435 Aspartic acid Aspartic acid 304 2899 245 918 2067 592 779 498 25935 594 2783 10960 649 639 135 442 198 258 519 354 352 197 417 123 147 900 1061 2388 90 1979 1391 320 1538 4441 999 1536 709 242 704 399 1104 229 243 474 653 674 1498 870 1620 464 196 865 882 274 192 281 506 beta-Alanine beta-Alanine 26043 20739 17342 32347 18230 21074 32102 27247 28170 34985 24847 21325 29739 16394 39743 25561 23271 28780 15433 31047 32195 22149 24530 15075 11617 22451 25365 17212 18320 15912 28079 33381 49512 23792 28603 29825 21729 24231 27434 21743 18653 16899 27979 22317 17478 23168 25825 29837 18753 25868 22419 17129 25172 38813 37035 19663 25288 29059 23424 24980 19038 28640 39918 28747 27270 30043 21256 38725 24342 27579 44765 29962 26329 20202 20327 17486 31597 22345 26114 50965 24744 25105 94305 23688 29320 21617 18199 20290 28978 22535 25125 Betaine Betaine 450970 474499 297801 477747 347560 310794 464133 422842 364113 480748 446141 367691 373279 188571 519949 411874 437607 501156 472570 459997 467086 380210 455996 331816 244959 522601 317729 358415 490516 388378 506306 498138 463734 301717 378023 344771 335660 386646 354382 447542 445356 519597 308663 317312 387255 345475 275294 683802 300605 321287 387222 234251 412905 508206 313846 393673 395455 424042 427148 301613 303800 461922 403648 340505 466281 387180 308272 413808 389065 317895 460750 412935 485300 498155 252814 313754 392516 328433 416327 765057 510295 397197 859141 325512 299899 384751 380858 414472 364803 565870 398529 Biotin Biotin 320 198 362 389 496 1102 177 463 234 240 133 383 399 386 293 583 265 932 480 240 490 494 463 272 375 377 1022 549 932 1019 358 341 314 249 327 178 298 442 193 311 353 291 247 417 268 297 600 286 332 613 439 1134 240 418 121 467 542 254 1432 756 233 330 456 3491 374 288 Butylisopropylamine 267357 565037 97246 126048 55990 398818 227380 875686 328230 251895 374422 256565 133327 212442 514347 89553 182632 415601 48666 180808 509452 247289 462708 39428 78360 108054 476499 115798 45467 92560 565185 546381 107550 270881 219347 76549 401556 614738 110281 456418 12103 58845 590664 421981 316370 431020 323341 408689 129498 201959 42020 67493 484687 414185 396120 59817 9978 275786 9475 334406 33298 61728 192947 325231 300165 134955 440562 55148 138369 70260 179666 26447 313059 153034 23059 63155 23184 5953 175634 232221 89481 339409 254780 26151 176847 333456 367610 564306 128560 646097 468469 Caffeine Caffeine 396683 210719 139701 127711 477413 212512 1131929 207625 997952 895304 805781 242671 205241 659322 1332265 764315 902551 257308 791381 379755 215769 337309 84921 163694 5271 945075 1000707 1361752 12321 256937 282093 583497 164840 68486 374800 496580 664813 410216 223171 1095076 132611 407393 12946 26479 91973 14101 323897 280692 72137 143049 159100 443784 314724 643719 172067 85405 403505 156257 738335 191364 332968 1028917 927446 114192 332776 233114 679957 322866 697014 18531 408538 28049 394877 360358 148275 847852 9082 Carbamazepine Carbamazepine 4430 2727396 8463 1463544 9384 8675 3900870 2838123 5874 3472 12415 5208 2497515 Carnitine Carnitine 211 117 217 56 239 263 507 87 4505 133 263 269 135 1092 875 86 208 70 94 443 261 201 201 233 260 283 221 219 107 202 403 490 180 232 183 88 86 260 187 251 325 140 77 368 337 87 248 97 408 61 70 58 107 345 167 900 82 317 683 309 214 279 Carnosine Carnosine 271 17329 730 412 172 293 102 315 303 167 379 Chlordiazepoxide 158 560 191 142 144 88 165 160 258 379 185 177 114 116 149 191 564 1314 91 106 124 11107 338 341 253 147 111 91 182 130 15819 Choline Choline 1538424 1412327 919229 1782436 1571703 1147585 1569371 1233416 1553746 1556005 1538797 411148 1541510 492835 1371694 1576950 1527852 1860676 1471873 1928625 2485639 1323217 1475565 1094585 695298 1356367 1211280 1158135 2761952 439838 1422806 1632566 1721757 1046382 1298600 1319925 1048267 1047044 1394931 1239410 1649262 1672845 1116026 1050536 1503696 1196070 1328225 1739890 988158 1062125 1145958 1023604 1273690 1559730 794533 1271790 1440067 1462555 1515878 728720 1135588 1477865 1355385 898015 1260075 1045855 1000370 1404221 1282590 752378 1269450 1430004 1540614 1846296 1044419 1025199 1320304 989672 1448610 1773046 1478576 918450 2380382 1235847 1072566 997169 926448 1429006 994477 1003391 1167999 Citrulline Citrulline 11220 11409 3821 28060 6491 6886 23204 20787 38332 15319 15634 16038 19082 12671 311669 18470 13425 28659 6507 27201 38165 19588 16554 6964 8155 18651 14174 7936 4202 9534 19897 6995 33258 11492 21503 13449 12069 13982 15292 9068 6852 9145 13223 8510 5202 20501 35965 28977 11697 23491 15635 5095 38491 41470 23131 12388 26057 28810 24452 19936 9732 7560 32601 10647 14714 8757 12403 50329 17873 11412 31307 10408 12531 6653 7568 8581 30104 9608 37085 26188 7724 21352 18069 24630 18354 10972 12586 7535 6644 10371 20734 CocamidopropylBetaine 17056 24399 26228 71127 22698 32483 37825 30410 48798 20711 15286 24542 38445 21776 98494 27408 27939 27576 31056 29612 38403 23560 37512 20300 21807 24520 46829 12233 52680 21920 36308 51239 98230 31079 21246 27322 37358 22704 43636 19166 19285 14293 25505 22182 50071 33891 19718 23099 19338 34080 17016 20576 31106 79026 27397 16593 46692 25000 17470 40421 21636 16770 41369 34470 37943 87642 51023 16638 22997 31776 61397 24412 24480 34343 33733 28424 28094 24009 42566 88289 30120 24958 133025 17534 68026 16230 218284 28269 80308 27897 59931 Cotinine Cotinine 252728 243619 154521 143983 240212 87677 5261 5139 3436 5244 231812 7667 4094 9830 4024 4195 233052 3527 9297 4566 6026 315778 14165 3787 7128 3659 331095 3459 9689 3459 81620 7587 36670 348241 355554 215995 176351 3523 4675 245288 6717 8426 6660 6652 451181 8515 50861 465747 4639 4879 367007 6399 4034 3899 410204 5457 387275 6388 740111 30738 765938 193079 4726 18004 115362 12229 389461 3813 8354 519462 6930 5238 79410 186221 320109 349250 7544 8427 294843 149536 249695 14249 6469 7903 8546 205489 9523 317752 12072 39390 4848 Creatine Creatine 939626 887667 864475 976165 755778 799538 912312 851924 1049778 839561 824898 845863 933296 497974 993064 926044 803129 1073737 793024 877073 1019652 942866 776577 771620 545014 899572 794243 826644 809347 822366 930475 868421 903138 882905 954093 1004133 883734 852107 937632 950908 813226 834377 825974 676778 766774 849526 978830 960425 769701 974599 915770 889007 940131 1040839 1030614 918369 909554 949546 1000615 904900 848157 1058886 939186 802448 839805 811089 856970 937889 888764 775484 1118885 972590 921497 800326 830625 713443 1037472 852127 926466 1143214 748299 1007984 1325900 818104 910842 536618 732621 592309 787207 698511 695641 Creatinine Creatinine 2907555 2771829 2400489 3020308 2759796 2182266 2564780 2641622 2736904 2182312 2885910 2528479 2713259 1312218 2677667 3029344 2911390 2928668 2546582 2969793 3015706 2741356 2968583 2384640 1675251 2495845 2420907 2212255 2965135 2978729 2952701 2890899 2716368 2464767 2576731 2570188 2386788 2376763 2562872 2833803 2316586 2943953 2385662 2074640 3046652 2294344 2709499 2944868 2182226 2253206 2317997 2226536 2541834 2656254 2253715 2036078 3015456 3173725 3060329 2321080 2409285 3005808 3157208 2422077 2775064 2565949 2240443 2557689 2547172 2275623 3001187 2746361 3081747 3109725 2015567 2575257 3380171 3037123 2396280 2316089 2643265 2586443 3445255 2418658 2060447 2032652 2625593 2559962 2481437 2511379 1753993 Crotetamide 3064 20610 1553 1828 2520 8149 3202 1870 1380849 4370 3038 3360 588 20750 270 1846 14100 46720 42754 1691480 2445 2188 1190 2827 3511 2376 3197 475 4195 406 664 1414912 1069912 1704508 923841 889949 631473 676485 872665 1220234 222404 831988 836587 650469 1585816 1318412 1015385 605672 1416245 573508 537341 1152915 1420431 6310 653748 997373 1279588 729622 1135936 727604 1621998 901484 2557 887646 638 622 1269393 1671058 534384 1006304 1983993 301549 621670 51189 714378 2884811 5610 59767 1302 10461 1095255 41887 1175713 603027 9764 19351 26241 7266 27364 Cyclohexanamine Cyclohexylamine 3908 4991 1534 3358 3127 4800 2366 3852 4020 3764 4116 1383 1961 1397 139955 1910 1015 4577 1500 3752 1488 4225 2000 5519 1164 5396 4025 1073 1071 4864 1306 1767 4458 6328 5661 1133 3524 7132 5086 4030 1795 1846 4953 2123 5214 1606 1972 5178 4653 3837 2641 2251 5300 5309 5298 4596 4826 5720 1997 8343 2342 3306 5382 3660 3377 4232 2165 2628 3957 1860 1447 8014 2308 4476 3450 4608 7807 2335 6735 8551 6931 4863 9794 1449 4513 11245 7130 14245 4163 6039 4938 Cystine Cystine 290 1342 358 392 632 863 404 474 513 639 679 3754 292 171 343 523 221 440 183 72 1042 1221 163 598 418 359 78 568 870 476 210 818 317 162 306 91 600 582 615 712 136 342 94 267 524 Cytidine Cytidine 31240 24394 36859 34010 22531 16315 28762 41297 38488 17120 33524 22551 32119 6191 42224 54673 36059 44308 22904 33930 67619 34068 25220 24325 9245 18735 15855 17350 48392 51301 38163 40199 18450 15750 32056 42996 24416 19120 22745 43743 12893 20771 25167 15099 37284 25524 46063 27805 18288 43963 27526 21800 46448 36443 44147 30847 38962 36397 47334 31006 21525 20942 39181 16440 35662 26506 23580 25735 20459 14558 33433 6640 35557 28290 18068 23578 41708 36144 32574 3106 22109 33136 1247 48796 17845 10997 15926 12153 19661 11739 Cytosine Cytosine 17832 14819 24101 22083 13938 9262 18351 26748 24451 9302 19081 12882 19348 3158 27439 37637 20930 44140 14570 22815 62280 21277 14654 14649 5154 11182 8596 10230 31059 37244 24607 30543 10800 8547 18489 29380 13619 11133 13181 28372 8576 12830 16155 8220 24354 16734 32707 17455 9874 33313 16410 12954 33201 24462 27159 18968 27119 25912 35267 18525 12041 12368 26807 9005 21952 15826 13716 15671 11094 8013 19996 4679 20705 15906 10231 14314 32647 23854 22753 2437 13570 20734 483 32545 10774 5802 8257 7020 12277 6675 Diazepam Diazepam 2194 58315 41922 21481 27131 47753 3650 1780 3577 45139 10100 27648 2367 37836 2062 Diethanolamine Diethanolamine 23729 17315 32921 24333 184591 19755 21359 8506 16738 11277 19031 17932 13400 14193 25507 67266 20545 24262 50593 32081 22558 18861 13074 91455 34189 43633 21972 46144 9155 72650 14435 50841 13044 13880 16531 17804 20784 8072 11279 18314 34632 33324 4391 5966 4332 13218 12800 18087 5814 6438 43215 37567 12461 38043 16821 60099 10926 27035 116621 11387 57563 54030 20546 7196 20950 7471 19512 9777 8214 4850 9251 53544 15290 79709 14878 49748 11681 39661 13161 22446 11905 17397 32570 45908 14579 14666 6280 3193 6524 13260 7476 Dihydrocapsaicin Dihydrocapsaicin 2858 2101 1716 2091 2571 2616 1939 1674 2006 1354 1502 1319 5002 4823 559 1893 1661 3120 2059 2175 2411 1723 2118 2202 1722 1688 1325 5161 1839 1574 4428 2034 1936 2233 2193 1800 1888 1970 3434 5070 1669 1171 1288 5632 1444 1690 1662 1654 2805 2040 2489 1159 2721 2954 2406 3123 1182 3301 2501 424 2265 2574 1921 2174 2037 1794 3372 4060 2436 1805 1542 2912 1364 1230 Ecgonine Ecgonine 439 433 256 230 434 561 395 246 271 116 207 223 451 363 471 387 195 238 193 450 452 275 373 7371 457 223 317 333 337 807 84 929 73 73 509 540 6075 750 657 961 863 302 Erucamide 13Z-Docosenamide 4988194 5553407 4280077 4980169 839628 1852996 4773073 2340748 2111070 6993884 4803804 3584806 2702772 5118236 3333604 2618110 3360916 4821130 1034264 676502 2240488 436276 5208918 1913947 1593018 6136667 4260921 1332858 3657662 4363978 6126150 3320239 2128816 4874075 5678040 3670266 1184390 532869 2997692 3758535 4261148 4636890 3232822 4844776 2371557 716500 418481 4640116 2429478 2103334 7860890 1230184 4338528 2292252 672028 1593520 1616361 898342 1601705 3452227 1362664 973430 1537973 6905937 4362305 2639616 4838028 2043987 4873764 4155819 1463970 1901216 2861766 1517354 2954128 6109976 3671500 2919086 736182 1758924 1244770 5947801 1662676 3025607 5538708 572206 3150658 3910158 2627214 3986966 2472433 Ethanolamine Ethanolamine 3683 2397 2139 3347 1899 1446 1109 3684 3130 861 3367 1357 1675 873 3655 975 817 4454 1363 3776 3685 5367 3460 1049 784 1593 637 1311 4156 1536 3833 3472 3184 2584 2036 4224 1947 2495 1028 3433 1736 474 1334 3296 4562 3500 4477 3141 1494 4101 1555 743 4353 3766 1241 758 3423 2994 3515 2426 1583 1208 4173 2237 2064 1337 1323 1817 787 1987 1944 2385 3434 2142 3199 1481 4010 3140 4498 1300 3002 2567 2564 2347 2725 1602 2555 3173 1555 2907 2055 Gabapentin Gabapentin 87688 45746 23755 109608 44595 63403 45812 35954 275919 37813 28075 91813 105302 112831 51453 45097 36428 45447 55547 51103 40169 70971 63866 41855 39170 30417 37858 82601 81142 49673 191916 126449 114657 51729 119719 84146 75976 65871 41237 89266 29021 38493 57597 43783 106149 241903 80882 21033 38159 178242 43220 44963 90680 76411 59865 50593 53837 45708 49856 38060 136456 86293 88277 420145 100422 106709 162977 94244 59663 53659 175676 50082 14677 40970 59848 51974 122330 100517 42341 43060 57764 54590 88904 246136 36835 70115 56380 40792 101932 31503 64576 gamma-Glutamylleucine gamma-Glutamylleucine 3105 7275 3890 9334 4781 3352 4474 6197 5851 1324 6297 3908 3253 1050 9802 10384 5168 6192 4147 7066 13419 3724 4803 4462 3639 6119 1380 3676 1996 10664 7398 9052 1554 3329 10608 3424 3411 3287 6800 6078 4377 5255 4407 2621 3831 3975 6393 6394 2031 1599 4789 3699 5473 6238 2823 2569 6367 3903 9206 3944 3091 4535 7564 3904 4003 3473 680 7425 2986 1843 5258 7915 4898 5299 2458 8513 14368 15499 4809 3564 3438 5650 3585 6069 1585 3504 4651 3449 3893 2562 3379 Glu-Gln Glu-Gln 3825 3222 1538 6549 1726 1811 4517 5058 12158 4679 6788 4056 6111 2398 11445 7335 5238 10271 4392 7928 995 8367 5045 4022 2619 10956 4729 3964 8464 11037 25083 5675 3407 9780 6714 3557 3915 4985 4015 3234 4197 6693 4070 1513 7741 13888 11113 925 8779 4930 3599 10957 4787 8465 5517 9493 9210 8295 8179 4079 4043 9945 5004 5397 3504 5403 12281 3677 4321 10087 8186 4860 4118 3183 2132 10181 3600 8402 5492 4235 9333 1648 13082 8354 3382 3342 4222 1746 2819 6654 Glutamic acid Glutamic acid 1214 9361 21334 5648 48964 11748 3745 135722 9009 2217 4832 6266 20208 7014 3966 12543 10614 8306 10645 4071 13589 5545 5456 11639 7019 9193 4355 5769 18895 Glutamine Glutamine 1285166 1263386 831131 1619898 909680 1042316 1346262 1535822 1394989 1323082 1340490 1261412 1494278 773564 1579208 1406080 1300795 1746662 702153 1606465 240716 1437788 1457114 973883 606020 1414308 1365381 961400 6478 1087011 1704362 1749034 1561597 1247966 1526694 1674562 1189587 1372331 1579437 1362112 786230 1119276 1334498 1099820 961708 1476768 1657174 1843039 1110817 1557033 1311917 764002 1757278 1499985 1451353 1145552 1627483 1699260 1536863 1557589 893329 1181004 1571802 1335649 1417257 1071409 1174759 1843502 1283126 1203395 1685020 1256191 1133022 1056868 1077425 911894 1831795 1203700 1558654 1347451 1216702 1675354 1755002 1644680 1413994 1094890 1106402 1199603 1034992 1058326 1338267 Hexylamine Hexylamine 474717 990493 224707 414922 181002 747954 548478 1291828 567262 580154 589548 488019 373737 383919 836274 220375 384631 393348 159897 397414 381920 570957 725814 127897 222132 264697 802205 255571 238556 237880 977624 929432 312095 551238 449526 294675 658337 994118 399524 838118 74228 154808 929814 751918 551801 682424 300621 792613 414898 324319 152831 187664 479982 755717 701424 180907 109143 460857 102862 549675 127662 186548 529358 687658 550252 377507 695661 331945 412682 274557 537807 127602 553267 316351 177407 223550 101230 50380 477173 545831 305145 656237 441146 131676 451993 849470 679608 983076 361590 906757 670686 Histamine Histamine 28802 26303 15917 26227 16741 19495 27391 21849 23708 21662 21387 21560 24662 33234 27545 16768 23885 26022 14185 22625 26223 29032 23366 14769 15929 12266 21758 13117 21614 14100 24523 24219 26134 26368 25645 26995 23886 24092 23500 28060 14039 15767 21253 21156 22720 22512 25670 23249 20778 26400 14545 11406 26806 26255 25378 16221 23681 22993 18653 23873 15776 18208 26438 23499 26411 23505 23222 22299 21887 21357 26495 16512 28188 19944 25209 18578 27583 19558 22179 24895 21246 22918 23989 19809 23466 14481 23538 21267 21960 21118 25430 Histidine Histidine 110538 130674 58293 213997 48406 96711 192290 222133 243646 134830 148032 156126 170384 106829 503840 62690 161326 281984 55450 218203 98326 121464 139298 56112 30711 54407 116384 40408 48182 103456 227781 276701 172030 116170 153824 190316 107030 131258 119398 176040 49406 78558 145665 123873 91361 212535 194889 218606 109401 245401 97826 29194 303193 222885 200807 82170 256323 208968 164413 182799 51552 46741 186957 89831 157153 118143 104478 229581 117758 120693 180298 85777 143750 51113 79489 95328 269412 74876 224026 133592 105255 196327 404271 183240 147055 93143 97266 87017 109159 81158 156917 Indole-3-acetamide 1H-Indole-3-acetamide 562 3114 3735 1741 2323 322 344 727 2787 388 476 470 3472 404 436 758 Indole-3-carboxaldehyde 1H-Indole-3-carboxaldehyde 496 7453 265 7099 296 430 466 407 295 578 911 200 193 5383 367 214 1647 1886 6025 184 5780 3106 869 393 435 446 230 1386 6596 318 549 660 133 492 2338 280 339 2070 443 4706 283 4643 5163 315 243 108 233 331 5869 864 328 1342 418 666 249 411 449 969 4219 363 148 226 220 426 314 Isoleucine Isoleucine 28434 20389 14754 52854 16133 28342 36913 34909 46828 94867 34818 30762 46029 12235 83292 36962 32045 78549 9789 53229 62556 41282 39268 16810 8173 20801 35944 20118 53983 12015 50266 58299 65574 29739 32143 50882 29074 36988 43771 32295 12187 17723 37349 22925 24469 29795 51654 64040 14566 42436 24159 14952 35000 41657 77129 17179 27857 56254 23971 29776 12896 31385 71854 43198 65600 38950 36721 59064 31521 26602 54268 20860 40916 31354 22941 20882 42102 23961 38775 114767 52985 49655 224416 29335 95589 31526 25256 29846 37715 36753 50670 Isoproturon-desmethyl 241231 294985 195228 386111 331626 218224 3954 7979 18363 1628 2943 9194 6306 16396 2484 20010 14940 1673 16618 2090 12483 355126 1350 1650 8380 1630 4787 2961 12981 2531 19766 20112 60088 363698 286486 303269 281421 1326 2138 350826 1455 7307 11543 3448 6983 11430 2482 4348 1105 13443 9732 2068 2233 2326 6695 1834 4254 1804 34180 2143 309326 223465 1620 1440 279280 16839 24201 2286 1867 1810 17677 1929 252432 271709 226675 19679 1172 4330 860 4430 2783 3128 4915 15033 2161 3825 8471 6806 16303 1971 8142 Kaempferol Kaempferol 10022 841 659 8129 5648 5814 4505 625 1552 145 348 4260 12784 17268 623 5508 263 22559 L-beta-Homoleucine 4309 4698 2418 5765 2562 7897 11589 4415 3694 13664 11593 4845 2663 2168 22025 6253 4064 21031 3058 13126 7298 3750 15932 13169 3041 11888 8356 8127 3474 18526 5175 3810 2886 4558 6150 4592 5101 12669 7597 7102 16043 1157 5099 3076 3141 3245 13129 25088 8054 6582 575 8159 19179 15056 28431 20667 25900 39710 4396 19076 2983 3748 22664 12153 8097 3524 4240 15667 8247 10143 4769 18800 5652 1317 7893 16005 45582 8368 30714 12183 18597 19463 14534 3592 26849 15226 6487 16296 3252 9826 4033 L-beta-Homolysine 227577 51997 57883 287374 12001 187508 68332 79231 74272 65929 163593 182666 92751 37023 131593 155186 159656 123987 9916 73543 159025 116415 149120 48373 52925 117324 68313 16591 25057 17792 92619 158772 284029 45993 278505 103603 180508 45389 44308 328307 13490 79413 203605 122315 33782 108295 112435 496337 47786 143620 21047 7743 385201 129928 127554 15810 330438 105847 198838 88532 48869 31071 79888 160566 265270 245267 56249 121527 245739 51566 132334 39070 86863 20283 72968 39958 327103 27722 117767 219544 39395 98246 90960 64569 53720 152116 175012 55123 219530 384467 97775 Lidocaine Lidocaine 140230 11643 10643 19563 43683 22094 4509 275872 8298 5170 57949 15573 37678 4684 21753 30454 56635 7466 6175 5372 16050 8738 1511 3629 194772 4686 5692 33385 4429730 3470 10512 4939 1392906 531053 2639 182505 2215656 929610 679278 805655 13628 125018 371067 132576 3986666 333584 1457428 3094202 222126 187739 698557 99497 612047 182991 182304 80781 1039327 321808 180266 14289 1300 1290 966212 67282 105007 3658 1851 119870 2547 2865 2189 77218 5832 524258 1388 9785 2792604 2983 2186 812346 3657 8303 9806 4869444 178244 5705 19283 1797366 3510 11890 2041 L-Pyroglutamic acid Pyroglutamic acid 311168 305700 199241 406163 217873 249421 337581 394204 354321 319209 331238 305514 371237 181905 408982 377822 316996 502165 175105 408233 66757 350436 354694 240102 146307 345474 327186 231386 2434 281892 445934 469816 379326 300368 374368 427605 285041 333232 385168 341309 193743 274145 330030 265574 236642 384410 447318 460874 264304 421795 323993 183041 470105 388964 367933 284998 433889 456506 417841 395440 215936 284678 412022 320904 356129 263177 287845 466570 306685 287891 432525 312051 276193 269975 259184 221423 491225 304242 405060 334759 296275 440290 443576 438542 349087 255399 259610 290871 251168 251975 327714 Lys-Arg-Lys Lys-Arg-Lys 32813 36795 28750 56374 36738 26724 30036 17645 47459 15211 10058 38724 23306 18500 8907 40860 29509 69724 31042 36084 32748 24373 30339 24545 11304 32859 29571 62275 12106 68592 41424 35358 24288 27459 39909 58239 23955 25843 22522 48605 30949 16234 38578 15942 18303 17018 10869 12258 7476 26366 10836 22489 32495 34450 27034 52759 11774 20571 41133 25648 71095 62281 21096 38658 34569 31609 32322 44162 12984 10708 35681 27036 15664 18161 33110 35418 45269 51645 10851 8973 25860 33866 22256 45600 22607 34198 19483 49249 31378 13939 14332 Lys-Ile Lys-Ile 62511 64264 13434 82976 19011 35879 32868 81696 65653 26452 92769 42927 47922 13389 94467 64014 89039 135724 8908 106837 186932 67137 78732 10430 10916 21615 26689 13127 27909 29705 110023 122920 36747 48136 81509 61540 47533 35494 74788 74886 6014 20380 36748 34902 64578 53161 76777 86536 36950 60935 25665 15268 132993 132261 60581 13028 138242 98163 67065 90488 9402 15502 114100 36375 61759 42404 29313 121419 48714 43323 102378 43175 86784 32976 41171 34871 189332 27286 67329 35422 34611 101514 60886 40566 24059 29421 47526 25613 37968 23102 27804 Lysine Lysine 279234 280708 33108 452390 78640 215347 366140 398875 510517 409374 360593 255864 407612 89649 586634 274556 317431 787816 30831 392952 586252 314475 269170 51549 25763 88704 364163 57201 181199 48677 681845 640574 342597 311523 322818 534439 274393 338894 329876 292620 46750 76987 447138 218091 215853 298496 628227 702542 183152 542602 258149 34473 499130 579119 460480 73365 373974 751305 210410 383057 43671 146517 572501 285307 500612 448932 164808 618218 220149 179042 801005 221081 290959 114600 309802 71173 530886 122651 579298 503832 313653 635355 691143 244349 415425 151127 137661 257291 425919 196456 420115 Lys-Val Lys-Val 80604 121693 21870 138956 28672 51164 74118 148602 107900 44010 158859 56815 80976 32870 153783 90598 149702 192285 16730 178328 308531 113669 107808 21406 26107 32150 46918 17030 32832 47425 207920 182872 57750 84104 134938 86371 63619 57458 107292 116535 14075 32489 75442 56537 83791 76757 119759 136238 57850 100086 47320 16329 215294 202376 83484 19101 231515 90224 113364 135599 16512 25877 149915 58124 77659 77524 39645 195488 48991 63296 140757 80622 152031 46297 82517 79922 339737 104478 116025 55364 53999 154068 49080 81876 43852 35991 80712 53707 68860 45859 55952 Meprobamate Meprobamate 9108 421 1970 1433 218750 590 945 659 699 804 302355 815 1336 698 1004 1155 1044 567 791 823 614 276 960 1000 976 1301 772 1063 1863 1670 1439 949 1025 825 600 1238 746 899 1446 870 3271 1134 930 927 523 1714 1000 638 651 875 1013 831014 756 711 604 923 601 1072 300 1064 1289 1077 1100 862 924 Methioninesulfoxide Methionine sulfoxide 13092 10992 1049 59390 1486 9505 39251 18487 54721 11087 32159 27251 13946 12302 51886 2165 32156 51133 772 25312 73838 40829 33992 1759 1796 1735 41578 1917 6973 1716 22691 48432 14406 10749 13252 10547 34844 9740 33241 10478 1157 2147 9687 20210 9619 38323 55780 21843 7454 18736 2201 1166 26781 65844 45652 1589 16294 31586 2045 10326 1882 1589 46289 29744 15794 6400 20031 70110 27474 4814 84479 661 8470 1595 8514 2145 19258 1609 12646 52985 6232 38924 10001 3401 48473 15347 8080 7744 3085 3512 7290 Minocycline Minocycline 61 4929 162 132 5846 19125 161 216 N-Acetylhistidine N-Acetylhistidine 39238 2631 19147 49795 28877 22144 67277 39853 39508 15773 64858 83601 29110 21884 65752 88245 68942 67033 36602 86946 101166 32250 31841 12810 20813 40072 31055 12433 22656 91149 63761 71566 27764 29740 43262 46224 29571 28880 58698 43772 21704 44769 40722 40616 88808 19650 48114 73211 49596 57700 43265 27386 61360 65351 12635 18362 123510 36897 103975 43591 17926 42936 51219 14732 56863 26412 15130 38683 28830 35575 67535 21943 54706 30319 17463 35423 172969 87373 46116 26057 46338 32875 43905 74667 7566 25833 11028 8539 22232 15312 14934 N-acetyl putrescine N-Acetylputrescine 19211 31587 5594 26442 7003 4332 23834 22461 11559 17788 20312 27458 8011 6844 23942 10986 19296 12752 5847 19958 14135 23650 22843 5331 3633 8671 4695 6476 30834 5213 16840 20116 24650 21951 16588 23915 21859 5056 19229 20459 4807 7217 12749 14663 17864 12014 22254 24321 14386 17810 9182 3941 20296 7684 15525 6985 17008 24248 10551 15535 6628 11171 21584 17481 23913 20640 16507 20057 28069 16566 25537 8012 23710 12988 13444 8504 22696 6299 19301 28391 18834 22111 49535 12472 19862 13551 4643 10144 18199 17038 12662 N-Methylglutamic acid N-Methyl-glutamic acid 1994 3075 2153 2794 3482 1781 2871 3085 2305 1485 2075 2342 1638 714 3252 3996 2323 2951 1457 2713 3737 2223 3327 2333 782 1824 2374 1257 1543 2641 3088 2629 2626 1135 4199 2013 2112 1608 1784 2024 1539 2889 2458 1398 1742 2141 4100 3054 974 3403 1496 1341 3747 3770 2536 1796 3345 3423 3442 2188 3773 4075 3772 1842 2797 1584 1041 6273 2575 1632 3935 3685 2675 3313 2992 2268 3898 3303 2962 1810 823 3269 2665 1227 1938 1471 1622 1504 1752 1157 Nordiazepam 529 196 17777 91 105 169 56795 11216 644 27648 39238 7078 398 8194 24088 2841 8914 36263 18785 8811 N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine SM 18:1;O2/24:1 10469 8447 8388 8062 7439 13302 10033 8594 4668 7718 10489 6279 17393 1278 4812 5905 10911 4725 7783 4761 4400 8903 7539 8691 3943 8359 6890 4355 11873 5149 7206 5616 78522 7892 21015 9491 5573 19827 20995 5524 11415 8069 5150 6856 9209 6919 2710 8406 7238 3315 6236 7812 6715 7901 4869 10180 6802 6983 2002 6498 9411 10149 10144 7835 12961 10487 8406 7632 15073 9325 6364 10465 7887 8070 15505 3552 994 7835 3812 124695 18207 7893 44455 3220 14058 1301 5425 2451 10157 4423 23417 Ornithine Ornithine 28580 33171 3144 103627 4190 18498 40501 60783 65691 41426 53301 22844 57576 18083 288469 5521 46510 125520 2381 73328 69632 57861 57149 4085 2316 5906 63858 2537 10866 8585 111178 65743 53155 30033 39538 58267 40295 39453 56069 49049 3110 4241 53034 24643 20631 55318 88179 98440 22618 84857 8629 1077 92974 126524 74784 6912 79463 131327 12511 54845 5445 3712 85051 38754 72703 38846 33126 205433 39501 31824 100376 5354 67624 7681 62281 4884 102427 1893 91135 68476 37858 89101 168280 14771 60596 23215 29564 35487 32243 20495 105432 Pantothenic acid Pantothenic acid 29481 13898 21965 28567 31507 51687 30448 82354 12615 16015 35494 37444 24623 14062 8537 41991 34010 28961 60570 29491 54349 40453 37945 92665 11839 15809 15442 19571 40759 90831 16425 28862 93530 77818 13742 21300 9157 13209 6807 15973 29004 38670 29123 24039 38330 14062 120578 22349 82687 12297 35733 14274 74853 142238 17957 18282 56041 46457 82693 21615 15223 22257 162615 15061 34767 36304 6578 16213 29420 12926 21060 123260 16371 13660 24602 24008 37146 14094 19067 12347 19640 19808 23567 80906 6952 12500 8254 15439 36227 13543 10105 Phenylalanine Phenylalanine 346442 314052 239885 380181 213792 283371 435972 360803 359412 356527 340253 284705 442932 93456 424784 252063 325451 139960 179406 338771 173310 387120 323010 186331 101385 280551 323379 234984 341237 139021 342676 284830 400925 246687 329892 391633 282825 335920 369340 364533 190044 233759 267099 232025 289601 289577 269325 518331 225439 243536 248208 160573 335572 311325 403411 259317 265890 320799 210677 309807 190367 324164 423990 328890 393792 327900 283785 368692 256313 268086 400190 262930 358767 231581 257313 209709 286400 264084 335235 673898 387839 351637 1263571 300368 413377 251936 403376 219186 295824 347596 333204 Pipecolinic acid Pipecolic acid 30412 31658 4633 64937 9759 21343 38304 40374 55874 43145 36183 27101 40216 10374 62183 26959 30475 85719 4187 55105 63143 45490 27626 6569 4671 10600 37472 6945 18574 5609 69800 68128 34570 34654 31578 53974 30571 34360 34568 36287 5355 8341 43145 21922 21797 42423 65431 75938 19527 56755 26170 5283 50153 63416 47224 7931 37153 79734 20787 39498 5777 18037 61209 31423 51790 45873 24019 65064 31551 19166 86472 21888 36037 13378 31973 8155 54772 12612 59257 51602 32895 69879 74220 35290 40845 16294 14740 25244 42579 20722 43569 Piperine Piperine 2511 3391 11328 36130 2988 4969 2701 20165 7025 20342 8669 7529 10379 13915 13228 16248 6659 27219 6929 8153 9798 5400 8336 9597 10606 7760 6382 8342 20673 5180 14420 1797 4159 4469 7525 6457 6844 9189 11695 7976 26554 22650 8420 5414 5423 5111 39458 3365 9667 48471 3667 26692 2482 3672 Pro-Leu Pro-Leu 20079 15648 13898 24601 21334 26690 22734 19216 25632 11560 21538 12095 22997 4838 23001 34490 20187 31863 16328 28231 54057 17699 25163 12227 6713 27878 19259 17931 25474 27164 26604 36644 41964 13977 19989 24217 11831 28276 18855 17981 28042 20471 12032 8334 15155 18959 34255 51324 10095 15484 14533 12250 34469 32582 22310 28557 31084 99081 36719 23796 23971 25562 69697 14058 49606 29623 13853 41404 23004 15848 35946 16536 27987 20983 7818 16807 50535 30934 20341 78485 23582 22768 284021 18989 27991 17868 26670 12490 27041 39875 15250 Proline Proline 75 68 78 101 Putrescine Putrescine 4395 5612 1191 6573 1100 4342 8936 10915 7582 4432 4126 4196 5437 3039 3829 1010 3936 4348 1138 5792 2967 4422 6005 1138 1738 1040 4006 1313 2200 1236 6336 2674 6882 4010 4945 9692 4240 6745 4950 5697 1258 1370 4788 5616 2931 7178 8288 6376 5799 4638 1429 1316 7974 10324 5059 933 4760 6072 1767 6509 1395 1326 6229 3973 5409 3599 4671 12948 6734 4199 3053 1241 6403 1037 3786 1995 5059 967 7403 3596 3962 5727 9587 1407 4266 2343 2727 3027 4294 1870 4395 Pyroglutamic acid Pyroglutamic acid 14279 12895 5609 22426 6001 9331 17229 20638 20601 14182 17090 13711 16336 11854 25980 16400 15889 29504 5354 20629 18716 16629 14939 6459 6479 14289 14772 6201 260 9617 25765 29949 15271 12298 18161 20530 12338 14916 16204 16099 6815 9807 15708 12196 5173 20689 25152 30484 11539 24660 15052 4273 28183 22302 21053 11387 24238 23528 20752 19955 5547 8929 19365 13692 16140 11725 12953 26495 12568 12055 25895 13723 15148 7858 11250 7905 29144 10173 20826 14475 8482 23506 10648 22453 18393 7581 12928 11355 10761 11708 21292 Serine Serine 14273 11747 6008 28686 7642 11306 17316 18847 19849 12624 16404 13428 16967 10114 108066 17768 15858 30979 8109 28241 36573 20198 19402 8661 2847 12072 22576 5725 9050 5240 25747 26697 25916 14656 23316 25694 14529 13763 16955 14937 6210 8853 16412 12362 11680 19717 26270 20814 8885 21770 15279 5144 26240 25752 20597 12279 29544 28261 23885 16289 6705 8154 21786 13672 15960 9934 13866 21116 11796 10792 21620 14566 18368 8296 13115 10924 28542 11411 25294 13743 12678 18034 32278 19821 24929 12295 12848 17530 9744 11183 25131 Threonine Threonine 39186 59133 10956 114480 19472 20815 49221 48298 84016 49864 42936 43927 71336 15297 174188 36954 47932 129528 16427 62524 80417 55555 45998 13064 6492 41382 44733 18038 20389 12480 113123 90692 55520 37444 42343 66389 42907 49794 75384 39604 13457 17291 62214 27590 24956 61802 105139 87704 28947 122093 30841 13245 84665 105319 54401 23068 89317 104906 52850 58083 20075 30124 72382 29573 54884 30582 37422 110320 45540 22258 106018 24961 58061 12457 22418 23927 92104 36260 93948 58158 30784 79469 137347 53757 96548 40602 31042 27190 28435 23347 35137 Trehalose Trehalose 10586 26717 9069 19761 16490 30153 25011 20234 26668 26946 14651 19995 17415 25275 32574 14634 15380 49653 9148 34361 15345 26179 15186 14699 14571 14009 44678 9878 36187 84709 11185 20818 50436 29146 25213 29808 18203 12472 16307 12119 8802 11315 19505 16481 21072 18971 21550 24087 14343 19069 18802 11428 16990 24142 20096 19748 32572 24882 24029 18458 22455 13924 24864 15504 21789 13752 43984 21617 18227 10927 25199 13201 52702 20815 87222 17102 32694 21421 29854 20643 15691 23443 45350 9856 39176 21607 37913 28843 13690 21175 40795 Trigonelline Trigonelline 20149 22084 3329 35537 16085 4660 58734 161302 46521 11125 55134 8162 29871 12196 107744 8942 65521 90109 7199 45920 31480 32276 20236 1893 1643 18433 1978 5197 24534 17085 47963 14639 12236 8344 3491 50533 21911 1441 25869 127953 5296 5966 3781 24151 20585 5735 6203 158403 4260 4258 6492 2600 144617 22285 17722 11517 62244 38212 40662 23148 2711 22722 19896 2804 97973 4269 40453 30835 19118 80588 65424 3214 24624 16406 3180 17070 22405 4095 83872 117973 165777 23363 16824 22082 4130 2934 10222 10639 3374 60862 4375 Trimethylamine N-oxide Trimethylamine N-oxide 42512 20023 42345 31587 34335 26660 22260 18558 17062 15747 62913 122172 127447 76232 30143 40095 69580 58886 59870 30171 49037 99079 35913 11137 4818 34828 17623 11488 142379 26664 26154 31479 66472 20702 64494 48268 18205 37551 46130 33115 63381 120093 21809 9327 16390 13505 57654 52912 14385 170345 13398 21395 27985 29407 40026 15262 11014 124396 119002 14208 32367 51294 58222 13298 100224 66720 12901 29847 57521 18949 43961 24992 19823 21471 33470 31683 45662 9870 61973 165480 47647 11030 174404 22100 43266 31592 4120 7220 64166 45501 27445 Trimethyllysine N-6-Trimethyllysine 242206 245179 135446 448271 149400 192691 254194 385185 369162 188832 340059 238875 292299 93155 480946 351215 319723 588952 119365 373689 730170 351378 276925 149434 102783 205001 190993 127178 129522 288402 463798 628110 266773 196825 356990 413888 496048 239855 269374 311587 175126 191905 299535 174656 191484 264898 370789 522764 175834 406228 263823 134235 522297 486085 324774 180406 531155 608576 571365 368834 134688 253323 393548 195656 384181 283896 209156 468396 228757 213722 508841 329015 267196 351388 248376 165117 661275 322129 362157 380679 196668 453445 429994 366541 264326 144857 298795 193547 257299 249588 249823