Metabolite_name RefMet_name S00019000 S00019010 S00019019 S00019025 S00019046 S00019048 S00019053 S00019055 S00019056 S00019059 S00019061 S00019066 S00019070 S00019074 S00019041 S00019063 S00019078 S00018999 S00019001 S00019002 S00019003 S00019004 S00019006 S00019007 S00019009 S00019011 S00019013 S00019014 S00019016 S00019017 S00019018 S00019022 S00019023 S00019024 S00019026 S00019027 S00019028 S00019030 S00019031 S00019032 S00019034 S00019036 S00019037 S00019038 S00019039 S00019040 S00019042 S00019043 S00019044 S00019047 S00019049 S00019051 S00019052 S00019054 S00019057 S00019058 S00019064 S00019065 S00019067 S00019068 S00019069 S00019071 S00019073 S00019076 S00019077 S00019005 S00019008 S00019012 S00019015 S00019020 S00019029 S00019045 S00019050 S00019072 S00019075 S00019033 S00019035 S00019060 S00019062 Factors - Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:Yes | Smoker:No Gender:Female | Metabolic syndrome:Yes | Smoker:No Gender:Female | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:Yes 1_3_7-TRIMETHYLURIC ACID (M-H)- 1,3,7-Trimethyluric acid 81124 15631 21215 8765 30451 28372 21611 6832 17446 29698 28967 45370 28812 44971 21001 26083 10140 13866 25072 81937 29161 29276 18255 11037 50927 53172 8899 45456 20969 10704 24877 16798 29975 14018 8755 49950 6514 15481 19000 27524 75449 6252 10609 13107 18350 14407 24552 50732 10918 22791 7635 2085 17817 53357 20405 23632 13298 19071 44545 31496 7484 7603 13117 13257 42365 35764 19769 63169 16:0 LYSO PC (M+Cl)- LPC 16:0 15265 8864 9640 10426 7251 4348 5320 7353 6149 7631 8476 16259 4017 13189 8098 7189 5800 11581 10270 35854 22087 27795 9645 10827 10612 25938 15669 10457 18416 19428 11862 32263 7253 14668 9902 20267 6911 15115 46779 8687 10506 9626 10132 12134 9493 7397 7722 27233 4237 4327 12195 9493 15888 8106 5672 20556 10847 17810 6840 2482 9474 2970 13398 27628 2993 11175 13577 12326 10921 31230 35586 6246 9287 12215 4512 10477 9717 7084 21657 16:0 LYSO PC (M+HCOO)- LPC 16:0 350980 191245 202048 205370 203706 111589 121827 182457 189381 196243 204220 357538 67141 44657 210040 148557 100579 265292 239730 937478 529312 633445 227737 242335 211711 666550 354267 216181 449718 454606 230555 728876 163606 281072 162702 381665 111609 249194 185627 136473 203545 182811 218099 261837 216054 161288 200092 168702 126957 119893 246659 236735 327630 219052 161837 554963 42284 66806 27358 43722 31640 46013 222857 609398 65248 216988 325361 258861 238099 716596 768684 160907 168359 40847 81080 162973 193764 176366 106025 1-METHYLXANTHINE (M-H)- 1-Methylxanthine 381741 65226 120475 1795 22594 42144 104130 46941 16260 111452 21749 92285 59342 244329 31766 115676 69161 278791 14061 169817 18985 63039 49485 194210 27174 434612 164660 102565 111507 224395 319816 56965 150419 173062 86546 2616 98049 36173 157257 54119 37528 67505 56092 47493 94157 75827 57034 333017 90642 79976 55209 60561 31810 141647 132816 231811 56441 38390 58954 9833 51210 119673 108623 63551 119159 148298 379412 34221 5306 135608 1967 239730 5377 116658 103125 91865 130227 98366 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 2-Hydroxy-3-methylbutyric acid 795808 265091 443215 335777 419183 483377 734847 431969 422295 667927 570565 305580 522660 300743 420682 431314 901978 672373 348452 307748 598013 405330 508652 397261 6246 601268 605080 475313 664100 380071 478372 445296 381150 343296 466218 867707 650563 790868 492652 578121 705220 509358 450781 357320 7056 381658 792958 527833 520192 586593 628927 421511 8474 636865 555326 597071 502417 268662 756291 617427 391986 863880 311200 599559 934097 206213 674403 1063315 749750 590322 929367 201567 3-(4-HYDROXYPHENYL)LACTATE (M-H)- Hydroxyphenyllactic acid 140209 51511 70300 102524 70571 62486 109732 158886 71530 91049 39334 59033 100203 92596 129436 50721 65088 80623 149691 96980 56708 73876 86631 86537 152558 72085 106031 111025 78424 135882 145827 99336 58931 90821 135498 59292 62608 99822 109384 112820 86298 133298 106822 134176 113580 82095 139346 101869 92751 59668 98200 102608 105625 135505 155534 101153 164595 169601 95829 86535 124367 127997 126717 125397 46428 86959 81990 161024 119657 77300 114902 82493 52860 102899 81242 213296 136113 147385 43227 3-METHYLXANTHINE (M-H)- 3-Methylxanthine -473693 35316 23811 1752 11113 42527 157974 76329 23820 46479 66670 305024 42940 10286 26684 6085 -30106 -274418 -9972 -176494 -24730 -34728 40061 406165 25545 861869 23572 237419 35994 580104 706543 29967 4590 188241 15390 2107 5442 6835 7867 31772 21977 6131 7746 3677 56293 3258 970 209504 6390 1695 33118 37139 5297 43217 36057 189374 35225 12045 35619 21196 56733 48731 17440 21496 -15517 463719 739118 74860 13804 101948 1307 151184 10430 326594 8904 3480 342711 48939 4-ACETAMINOPHEN SULFATE (M-H)- Paracetamol sulfate 317316 6394624 421675 1221542 105321 86667 5119865 12294 2646652 4-NITROPHENOL (M-H)- 4-Nitrophenol 12976 11720 12611 13615 12228 9736 13103 9306 12528 10669 15215 10958 14499 15931 15672 13763 14116 10470 9158 12737 12636 13380 13815 15215 13440 13346 14869 10111 13271 13127 12463 10221 16277 15672 13895 14908 29007 12999 14804 15863 17443 13479 10980 11481 14629 13562 19006 20432 13763 12156 11999 10866 10617 13767 16451 13483 12545 12497 15343 10269 15363 13041 11878 12401 16241 15439 13188 9655 4-PYRIDOXATE (M-H)- 4-Pyridoxic acid 23117 41815 30615 30650 64087 35422 46372 12964 46758 14330 25041 45338 481673 41646 23274 17915 29761 25232 23153 24771 155136 24561 33484 54545 22735 31810 53383 23716 14373 66139 36062 22702 55666 28776 120507 13477 9535 16479 20207 104655 21713 19994 22092 47044 24823 24879 29654 44122 23773 29145 26719 29903 39817 40260 58369 41052 32004 62805 32804 34951 24181 25013 27572 18452 32447 70875 24834 17510 42982 19754 77307 14160 11410 28952 33240 46117 22700 ADIPIC ACID (M-H)- Adipic acid 32152 22591 16355 15494 14030 16675 17905 28731 11736 28592 56575 23005 25562 13240 6774 17445 19243 22363 16558 16995 26145 26814 22812 23417 33251 9984 23629 20729 34817 22636 17840 17894 19411 26664 17822 7739 15425 16747 12535 13051 15571 24173 51236 19647 14770 19443 12477 13344 11700 14331 20685 26827 19521 15544 16621 24657 23001 20185 23525 26924 31804 16678 24917 19397 24859 37875 11728 11404 13249 22530 24825 18721 23619 19238 24658 9091 BENZOATE (M-H)- Benzoic acid 4315 6781 2555 3005 5294 4046 3463 6696 2928 6050 1723 17125 9560 10094 6591 6744 7389 3912 4005 5642 19396 3302 4308 4060 9869 7188 4612 10112 13241 4487 6189 3472 4048 5518 3165 4204 3507 5423 5600 6265 5315 3571 9247 3668 6148 5323 5241 4486 4316 6699 5805 5203 4895 6708 16189 16889 6519 14043 7043 8728 10187 10585 9403 6792 3844 4208 3864 4643 3229 3820 6436 3745 9724 5448 7989 5955 3902 BILIVERDIN (M-H)- Biliverdin 4724 3815 2544 10461 5522 1860 6669 4916 2086 5592 2930 5988 2856 3581 7050 4402 3095 4351 4898 3181 5214 7452 2070 3710 4212 2175 3037 4590 3123 2079 10945 3258 5707 3007 4331 6653 3768 11231 4580 3086 8424 8414 5477 3433 3654 4456 5739 6366 4210 5138 5034 8874 8962 5682 1344 3476 3300 6903 2006 11564 4640 1646 3021 4025 3120 8554 2323 3625 4427 1917 7494 4165 2635 6176 CHOLATE (M+Cl)- Cholic acid 1647 6435 7347 2375 8153 4075 1229 1496 6041 1330 1993 9260 10515 26940 2249 912 909 1495 7305 8443 9993 8582 2756 9291 47967 15099 15266 17496 1729 55993 6854 1911 20032 3201 32469 CIS-7_10_13_16-DOCOSATETRAENOIC ACID (M-H)- Adrenic acid 50544 26925 22411 32636 34892 33313 20863 43695 25267 28374 27181 16564 39762 30877 25024 73409 11545 19842 40939 14799 18718 25186 21279 16456 27628 27306 20946 22923 15169 32815 15978 48177 17566 31539 44461 31355 17533 9948 25158 18896 14685 19608 12197 59140 35682 19214 29789 18283 25180 29224 38033 34091 13460 23830 26727 34262 70624 28854 24794 14161 17504 21696 16197 21906 25987 31630 17944 19644 13062 27840 40762 25448 13392 7691 14468 24347 22123 13606 19246 CIS-ACONITATE (M-H)- cis-Aconitic acid 427829 396570 464959 432909 338706 425481 405768 467481 404252 364786 334099 368798 391034 449886 406978 386822 346877 393662 455699 385612 375358 350686 540839 564289 530378 497198 437867 406263 511164 677371 375380 431210 382539 397178 289790 400190 388080 380888 383365 483037 361083 313188 401305 323878 295322 321316 457562 415133 439016 319259 427136 466485 393884 5325 443071 490796 480226 287757 490020 524078 361587 429573 331912 329849 341320 333069 350206 435823 537657 CITRULLINE (M-H)- Citrulline 35027 19812 45613 26027 34246 22502 46334 37616 21949 26339 18549 51537 24143 32995 17751 35393 28906 25510 18614 18789 24508 22755 22221 34549 16847 27744 36277 26580 23872 26365 28245 18627 20496 37274 18729 18901 26665 24692 33187 39791 25436 26544 21872 22523 41581 27956 16611 24960 27414 23161 26242 39282 45221 31927 36062 30048 27305 32978 29418 26469 29421 41091 16144 25026 24409 45307 25804 18781 42746 21771 23381 24135 23870 36704 26383 46173 22857 CORTISOL (M+Cl)- Cortisol 47486 33259 29791 37979 30121 27445 29499 84212 25348 26214 25802 43432 17470 36344 32519 40033 21515 18570 10858 12885 34800 32084 15378 47203 35196 23630 36848 37782 58960 38316 22795 21132 24708 31983 25174 22957 21250 51596 30201 46818 39632 38887 39277 30119 26229 49606 40810 39744 22218 17461 31121 84687 52429 55335 54152 61757 38894 53344 47476 41969 45258 15405 18281 24418 44186 40585 34857 9484 52453 27391 8502 44159 45904 36384 66031 37668 16296 CORTISOL (M+HCOO)- Cortisol 195597 119603 113891 145610 108226 100342 105251 291878 88379 4811 87489 91563 147241 64987 131520 112120 165369 90127 86422 50231 53183 147725 127447 63053 166647 132079 85637 117971 137169 205363 139082 81118 86436 93742 121331 94250 97164 81705 184514 106740 163188 144627 142654 127996 107375 100521 178400 147908 143524 79890 69702 120966 309492 170021 181566 179240 201557 132955 174558 163172 138549 149356 56771 20390 77164 100812 163539 146374 130519 36847 187991 97699 33495 150329 176753 127478 235350 126500 56719 CORTISONE (M+Cl)- Cortisone 13739 11619 11715 13687 11043 9771 8409 21192 7738 6034 8736 9512 10280 16466 9436 14548 11046 12074 8351 8430 15342 13422 11297 14775 13354 8115 9381 13937 13765 12096 8600 9091 8241 13776 9895 6165 9282 8342 11055 15001 17494 14486 21174 15888 15164 15608 14470 17973 10056 14173 12331 19291 16001 15945 21230 11703 14701 8893 13895 10356 12402 7928 10522 15821 19620 12651 12707 5744 15024 14654 4699 15747 16940 12675 12230 15185 7820 CORTISONE (M+HCOO)- Cortisone 25367 22626 26107 30903 17298 17190 17416 40179 19038 1490 14698 19047 19805 21895 26653 23304 30096 20015 23898 16809 17789 27237 26268 22895 29859 23690 17974 21493 28493 26921 27240 19061 19991 20582 29648 23440 13973 20590 20015 24791 32643 37501 29692 34139 29674 27211 24155 23308 25764 16991 27194 23748 37098 28625 33373 39970 22879 30597 18378 29535 21838 25549 18490 2571 21771 30991 38629 28062 27966 11931 34656 24204 8716 31457 35447 27599 27588 30623 17017 DEHYDROASCORBATE (M-H)- Dehydroascorbic acid 274505 267998 267811 293452 293246 421272 266290 270698 349802 416351 490003 283159 326614 468565 171126 194752 183615 184162 158565 166695 253922 314191 229741 230162 427055 225532 229665 295650 234521 194617 243346 255333 259047 254899 325391 214133 290204 215952 183828 216451 383907 449382 371788 282262 320467 463368 435519 318406 399467 449815 464949 439699 521382 248953 209210 180260 203589 222181 250463 340972 242807 299765 508035 278508 DEOXYCHOLIC ACID (M+Cl)- Deoxycholic acid 2022 5523 3320 5639 2480 1938 4952 4791 11510 1861 1656 2852 2777 1666 1321 2494 3090 4157 3163 15413 8669 10425 4126 1535 1355 1124 1182 2595 3175 967 2164 7007 3641 3474 3154 4650 14058 4543 21344 4624 1372 3176 2928 1543 2201 36192 3720 1616 2164 1879 3997 1607 6016 6224 1182 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 24-epi-Brassinolide 4886114 4797405 5392339 5132073 5564273 4188779 5760359 5809249 3962780 4945870 4397129 4081784 5551275 5438575 5273810 4882459 5273535 5161202 4074606 3377571 3843024 4825854 5004470 4781465 5485180 5156216 5339337 5367262 4287644 5268553 5705080 5307512 4496601 5228967 5394490 4138067 2320251 4315493 5162536 5476666 5617954 5910355 6332532 6201789 5571978 6858037 5394195 5583787 5822198 4498865 6377239 5527605 5576668 5481546 6052809 6048302 5052262 4891559 4975017 5009833 4943585 5412789 4926676 4859737 4882890 4709645 5642294 5475433 5425282 4230852 5255762 5948485 3881610 5018794 5040547 5423057 5589618 5018298 3840992 GIBBERELLIC ACID [ISTD] (2M-H)- Gibberellin A3 228292 222857 293047 253796 230092 136787 250316 291823 152681 240236 198893 258035 326977 343515 331397 287402 340745 257337 161085 130812 139560 237562 254332 234157 265367 267965 288280 274897 202653 242743 305781 292309 185639 266843 295671 206384 64068 202017 326397 317735 344109 304471 375648 320831 254137 296319 234176 238267 230337 148428 296210 267769 296687 256950 309450 364576 310004 287208 292877 300332 277773 356837 350106 313609 306028 245227 291833 263442 247342 159743 273928 245842 144320 311399 343396 296410 332603 296234 175910 GIBBERELLIC ACID [ISTD] (M-H)- Gibberellin A3 1830777 1816325 2051223 1891179 1962196 1533191 1967160 2094080 1508884 1809256 1663014 1758579 2075239 2112907 2327437 1995573 2121501 1933207 1567610 1430028 1475417 1825948 1903270 1815648 1944827 1946077 2012769 1982604 1718652 1904501 2103009 2006023 1667713 1942178 2047445 1742260 1025049 1665057 2054478 2009156 2098417 2058443 2308476 2194570 2023891 2183797 1990781 2025149 1991293 1611700 2081594 2005751 2105121 1992966 2071828 2165287 2053317 1965790 1969936 1955934 1881294 2148733 2072360 2040099 2052612 1865597 2006336 1938132 1908915 1595945 1937488 2038582 1530137 2037271 2115993 1967913 2124337 2014396 1578580 GLUTARATE (M-H)- Glutaric acid 5324 10293 13692 24568 10990 8611 14379 10203 56853 4820 9351 59092 10678 27499 9300 31250 34756 8659 3819 6348 8275 36484 16828 9089 8636 7851 53295 10572 7167 11285 19513 10434 5589 7395 7156 13834 12391 8435 12593 GLYCOCHOLATE (M-H)- Glycocholic acid 169626 7631 6410 39482 18417 11020 80959 48268 4932 5235 7530 56621 15613 7799 43628 4871 4384 2065 12446 14578 38466 7310 67686 39565 40544 17490 92331 80992 7217 10633 4799 4233 6512 55709 16737 896204 14061 8890 84109 17495 12297 73465 15912 293719 14809 303113 58563 79555 29080 10660 59029 7907 17883 11405 31327 195915 15576 4359 13967 70416 156339 80665 10464 19187 20225 12612 GLYCOLITHOCHOLATE (M-H)- Glycolithocholic acid 6953 1221 4312 2533 3015 6596 2653 2824 24489 17172 3671 5022 9675 7969 1162 2160 1570 5562 1811 1668 2882 1449 3389 4739 2422 1671 1435 2266 5798 3801 5466 8577 3660 2605 3933 4849 2993 3887 2074 8120 1527 3109 3147 1777 1288 1498 3093 2521 3507 1513 4069 6829 GULONO-1_4-LACTONE (M-H)- D-Gulonolactone 46765 1024 15670 38732 28589 20566 49790 38386 22016 34491 15377 31702 65441 38110 40743 21236 60049 41136 41630 27213 17216 53976 50132 30317 53579 24557 11718 33292 1054 61230 20960 28131 1007 32555 27207 27839 14297 28883 26967 43440 30025 26803 32104 29283 28655 34561 27332 28288 32183 27635 16117 12689 33965 40720 29879 14026 54732 22334 58400 38016 28458 60369 40366 56570 39850 22078 30906 55986 20946 13320 46189 32306 4893 29965 9022 33723 37665 48740 20011 HIPPURATE (M-H)- Hippuric acid 1887540 69177 745687 647130 139416 406050 2491948 521335 368153 294532 542203 811852 271825 784042 540237 328707 379730 526679 165020 77629 318513 764034 669042 655332 46855 404699 2135984 791116 582420 594347 1470141 886719 781484 1040066 93425 191755 411877 268493 862539 238771 748627 553887 540789 454335 748631 281091 736841 561615 371123 387168 289773 954554 611760 715249 334551 497952 804304 1184019 525765 937932 363984 307028 1167839 142482 298150 539536 2853203 586340 100006 404766 474766 122982 158842 65282 1843111 470325 835377 867485 HYODEOXYCHOLATE (M-H)- Hyodeoxycholic acid 426345 784283 755223 461640 227725 511521 621930 913754 689373 536190 906515 196197 569235 1206212 420711 640703 256695 1075597 417359 446404 100323 422475 710174 736223 724888 385286 588623 764126 1123425 309090 795300 523705 764726 714510 463086 771683 279111 890017 698439 785358 793109 787587 604921 454394 1050726 244424 197484 787108 526333 537518 1240593 3150414 1785962 539043 667016 197366 415163 588497 443737 678762 680284 767074 244463 419596 1189966 1067082 1189011 1122572 605380 510093 207001 215903 1974151 544610 222959 776753 789599 190658 958442 INOSINE 5^-DIPHOSPHATE (M-H)- IDP 55023 59799 25841 44790 52269 53075 49174 40833 48995 18272 67808 56699 52628 56795 62739 52076 51152 58037 60216 55252 56045 55238 62144 43014 58099 50923 65307 57691 51226 49407 40619 48432 66132 44953 51283 36133 52434 57378 57407 55239 30376 35478 49610 49402 66598 58940 43669 8592 47523 50362 37476 51065 48021 58888 61314 32984 52363 42825 52120 67281 63545 51681 45943 72426 53762 41005 35969 45630 INOSINE (M-H)- Inosine 14988 3350 34683 26698 186570 11844 414574 15989 92350 58507 52392 3139 5532 4089 13378 11445 18376 80034 63328 33377 11119 3007 1354 22727 5762 28033 2525 28760 61739 12120 145296 46734 68754 21926 291821 9852 13536 24434 3890 9680 6677 20112 93774 15088 69958 8251 5482 ISOCITRATE (M-H)- Isocitric acid 5755271 6240925 8096677 7748952 6897493 7193031 7047807 7730544 6442044 6424237 6287656 7831427 5091713 8235201 7224599 7369424 7296215 6644654 6889676 5069926 5773592 6617681 8205338 7661923 8285298 7286089 7575299 6702346 6975168 7296919 6065305 8938149 6654908 7003370 8160750 6253321 156839 5477609 7079113 6683791 6452291 7373281 7579827 7809350 6723152 6875096 8008928 6537237 5665992 6059188 8607873 8346433 6863758 7029541 5466832 8036499 8010341 7955889 6294156 6357728 7776769 7823824 7435653 6506145 6043047 8203841 6437713 7277161 5329658 4540311 5409056 6629525 5065298 5968016 5578918 6029202 7318637 7772945 6381691 ISOLEUCINE (M-H)- Isoleucine 98316 127927 182146 227824 155827 288565 156680 143700 70187 114930 152778 164253 316220 151247 217459 191285 182894 75247 90597 172608 145563 257949 244360 74919 225853 97890 183148 247674 236523 182517 142014 180310 121455 147097 211860 284747 245191 159997 156973 107442 234007 237027 184980 135132 195556 269919 185202 179970 162784 185511 232456 243287 203438 258619 190672 212007 143572 137671 162360 90085 120871 118212 215934 218218 57951 191636 186460 150187 157806 157816 218542 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 2-Aminobenzoic acid 39330 53708 28737 46587 44002 56260 70499 71892 57627 36896 72017 36191 58860 43692 97404 37081 17788 47188 40203 48247 81613 36052 35379 50630 11554 58254 142064 24137 32816 55766 75741 76583 32524 29388 52069 73542 32682 70537 42001 62892 53162 45843 38501 53466 39787 81628 48327 31987 47506 50519 59502 57852 30419 59987 80762 51154 55514 25279 56840 39279 73721 36141 32714 63942 46460 112842 51971 51891 78136 45960 51057 50331 89901 162821 81169 29877 44756 23699 LEUCINE (M-H)- Leucine 98413 128052 182324 228047 155980 288847 156833 143840 70255 115040 152934 164500 308761 151392 217983 191472 183073 90686 172777 145706 258202 244599 73547 222583 84620 183327 247916 236755 182696 142153 180487 121574 147241 212067 257083 245431 307095 157126 132460 78003 234236 237259 185161 128873 197361 272412 185383 378846 110299 185689 232678 243523 88204 258908 190928 209083 143881 137806 162519 90173 120989 118327 216145 218431 58482 191868 186776 148255 157960 137397 218753 L-HISTIDINE (M-H)- Histidine 55713 59150 83757 76034 88009 72384 77417 90377 65165 87711 51445 52785 92318 85401 58538 80534 69933 72810 52961 64165 56223 58228 87987 45841 76970 86978 45164 72172 76729 75827 70557 74837 75496 46720 38418 57016 67613 82219 83316 76028 71875 71659 80809 81726 81040 89520 71833 68791 74798 89041 83837 103167 57741 98163 100533 85043 82694 85081 67441 80308 66932 74520 71785 73806 63624 77842 79113 39880 72751 72170 80913 75018 110491 57744 LINOLEATE (M-H)- Linoleic acid 795553 797796 632721 967977 569803 622481 362318 914042 613320 595442 774898 596751 690395 1235156 513619 1316409 514316 520750 414523 455484 602371 450710 394618 427222 612236 547685 252841 456660 300229 629090 514372 710141 463516 742886 1069369 516817 454224 212448 826667 401221 583690 642938 269401 1123059 605807 441936 553941 385414 440530 472715 933247 671771 477683 667438 529692 571474 1342721 632494 539231 366295 300763 785291 527137 889676 480942 861250 661257 465602 388181 647445 453895 749340 507223 249586 418890 595667 591988 469251 555076 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- Tryptophan 88418 82540 97815 93184 90973 74167 103138 95391 77690 99998 83273 80603 93429 102641 106919 89169 103572 98625 75407 60805 66818 92597 91857 92186 95910 95236 98856 94563 77394 91224 104089 94804 79744 94869 98582 73495 47919 83061 94531 95977 101640 100311 106309 97800 89771 103214 92532 95026 100617 75300 96682 97832 98795 98212 104998 107490 98482 98916 95356 104711 99202 107445 99846 99546 97279 92037 95576 101625 97050 78174 96529 96147 66447 102180 108547 95956 106807 101296 75688 MALATE (M-H)- Malic acid 224029 183058 85865 184773 148943 182267 354338 107966 279553 115426 96512 100777 174314 164288 100267 206645 190265 125252 140658 198635 214223 101891 264727 207752 116274 185572 222319 197281 162558 214244 214168 196987 129015 59072 98526 162305 166517 75953 175451 229115 150644 157524 237102 122145 171759 156104 81220 83402 111600 157826 112708 167115 242467 247872 177529 220668 171023 190724 102986 368144 162570 241492 157093 110052 165176 156048 162630 92940 87651 189231 204911 205613 97303 137778 MANDELIC ACID (M-H)- Mandelic acid 7687 2567 22902 8948 92948 6469 13561 4281 29958 42909 17522 3992 7594 5933 8939 7581 6289 5661 2668 4449 4587 3824 9795 5050 44136 5543 9154 16377 11274 3615 2650 6664 4551 4464 3095 7349 5487 3399 7114 5940 4225 9167 5664 5045 46987 5116 7118 7661 5953 12213 5627 19082 9311 6194 6426 5784 10376 8718 15322 3664 6827 11916 4642 54330 17089 5522 7555 11381 10945 11066 29047 5078 4047 METHYL BETA-D-GALACTOSIDE (M+Cl)- Methyl beta-D-galactoside 21970 57825 9021 33476 179497 435931 290455 172119 300853 108553 29811 54905 14028 25610 174238 13011 20510 18895 23316 34005 46456 51499 26482 25198 49681 3553 6090 5728 8231 18466 13586 14581 7902 24582 43269 48752 96458 197795 113567 4915 187226 185185 108278 220333 177872 188533 184925 170806 170016 208267 192583 222139 176558 329632 50733 38211 27831 27533 18761 9929 20504 31128 30058 18393 18401 23707 48469 19073 11850 74074 216879 53868 36663 13508 126136 72174 118794 148598 METHYLMALONATE (M-H)- Methylmalonic acid 7251 65782 29509 68813 58576 54374 66999 64761 58838 75268 47057 144167 93079 108566 83743 50331 707972 50427 63231 48877 59675 129903 70165 70873 101698 210820 19997 10647 115220 150110 16849 68945 55586 56155 74244 50602 48688 44127 65610 8954 71621 59669 77417 88153 57312 12877 60977 46775 13409 53355 -49732 -95094 -259292 10911 67867 129483 76881 72772 64713 74230 98098 81504 239458 45484 203890 85985 72126 93713 46180 47588 67497 11082 -42614 101833 144238 69825 69164 75290 60979 N-ACETYL-D-GLUCOSAMINE (M+Cl)- N-Acetylglucosamine 28009 15778 14071 20908 8210 23290 19082 15929 25390 17529 15279 27869 41920 36935 23325 21003 9994 21399 14972 16281 19572 38411 16270 36165 19875 14591 N-ACETYL-L-ALANINE (M-H)- N-Acetylalanine 148471 81821 113169 103764 125698 97808 118222 105341 89158 73204 51802 94076 128912 65700 119663 62522 111742 64382 119879 69116 62850 116741 81480 107854 133855 90486 114454 111200 88601 117523 83750 104802 95653 117105 84390 87188 50134 77382 56717 102104 79164 105147 106086 108118 109814 115624 112514 88542 100305 78669 103745 85791 107669 106433 78059 104127 85119 81201 109477 123279 98724 124833 87573 54477 85774 140703 149466 112071 81707 73713 108499 63913 102886 81303 163619 84825 127522 78301 ORNITHINE (M-H)- Ornithine 20127 10824 26261 19635 11166 11825 19394 19373 13265 10744 9067 19431 22696 13798 16394 1466 17311 22692 17571 12798 14614 19540 17230 15023 22868 18183 16165 13529 18392 19679 17946 14222 12840 10809 15658 12799 13649 15646 14989 15405 22063 1955 15465 14539 14118 20904 14813 1598 14793 16871 11556 14364 20921 19109 15886 15850 13794 16997 14772 14644 18024 18468 19914 9479 15216 26984 15361 11318 17035 9632 15597 12852 15769 18923 13198 2328 10089 PALMITATE (M-H)- Palmitic acid 977374 270310 192349 388074 258891 205896 130681 444929 413834 163963 280419 148639 317880 544192 243574 658561 156752 218960 312739 193651 211730 255802 169743 288948 352482 280566 133364 274614 116596 218176 258186 481032 147261 384197 491642 505328 191543 79947 373386 142693 247550 242071 85110 537100 262327 187977 195141 124780 214735 178948 413720 228732 142948 328209 191407 256961 544670 265178 219184 134485 98978 266413 180925 450542 229167 416890 368101 159898 180801 310807 351034 240124 164316 115113 129169 220445 366447 159880 217942 PANTOTHENATE (M-H)- Pantothenic acid 20841 26164 12118 20180 20662 19407 29067 51372 34559 27624 9949 14017 26144 16271 17237 18432 21937 25440 18710 21584 15324 53052 10827 19897 27700 23339 22963 19494 9541 18527 14998 16582 10325 26071 25024 15752 11434 16422 15947 13672 21844 10579 16228 18526 18894 14704 21683 18515 13286 17787 16813 13018 15302 19714 16371 13898 22172 21287 36579 20014 17493 18822 18314 14121 16271 13484 31755 13924 23415 15649 103657 13244 9954 12774 13931 21611 28142 13826 13442 PHENYLALANINE (M-H)- Phenylalanine 542175 401805 444445 468101 500776 466944 454748 692453 509501 885511 285038 412645 617007 661923 791533 464919 848776 572458 527611 434960 365855 454573 514771 559981 598629 491630 438663 636794 417014 688139 654508 595868 494685 566928 651320 398062 360736 399610 653801 597718 577904 569121 642252 678236 619754 764612 428279 557583 586257 489681 663154 572947 663500 813069 896922 583184 741519 638408 589843 658343 665494 726082 768627 843713 434105 444678 546639 647637 515461 535777 554283 645184 341780 596875 608179 1211210 658477 741796 470943 PURINE (M-H)- Purine 93810 66202 34534 10204 12455 62237 22409 16981 104742 98534 57892 187218 316522 210256 116347 96929 44722 102660 88256 152774 18116 44903 53221 56753 103146 67567 96156 97560 50672 36982 76613 76330 98435 28955 102902 96635 82837 23228 25343 31298 101240 68611 123486 87460 98909 141411 137571 17288 109678 3215 22273 106289 96323 95770 19688 88052 (S)-3-METHYL-2-OXOPENTANOATE (M-H)- 3-Methyl-2-oxovaleric acid 668214 1153511 871673 882149 1076614 1192646 1106034 1238331 989691 1778918 499769 10617 1088624 1080746 1378878 1192212 1200258 1322468 1740281 1151315 1322796 24101 1142193 1587926 1561086 191765 1100698 1196837 76284 146137 1249353 1640941 841767 1347002 961287 1043858 1029415 949850 1435132 1410695 1599035 1582323 1525095 967313 1583904 1264968 1690223 1324658 1596036 1024937 1665627 1286388 1742060 1534975 1993964 100459 1553829 1743581 1660375 1730128 1163811 1762197 150051 1430611 851826 1136973 1090511 1118028 1562936 812582 1511371 1386811 617141 1565804 1428234 1490163 1792722 1618916 968508 SALICYLATE (M-H)- Salicylic acid 29612 20296 423708 25097 83229 18500 28322 103665 104992 11950 16541 12073819 36607 27492 122976 5193319 143698 26757 11596 178516 90039 49997 21117 29152 2534297 22256 8964 5204722 51988 32868 61056 23377 18034 77998 221501 7880 11133 53598 35148 26786 29922 29281 45003 44768 37857 26451 49748 29437 25687 130158 43443 28154 174200 55815 19447 86232 83997 31678 42502 15814 1533530 21465 958521 18001 13814 15395 22433 46025 13821 84467 31392 25974 19076 124589 11041 19480 23953 422687 35671 SEBACIC ACID (M-H)- Sebacic acid 47631 21885 19513 35838 31061 32373 33831 39602 30330 34969 22403 18193 25752 29033 33314 18031 18465 16608 15552 19859 15715 26314 23039 26839 33250 29986 15278 23032 18034 24480 38161 24750 22120 21557 33381 19656 13392 20786 28683 21351 26797 29580 36400 39115 39821 42521 32693 26243 44881 33153 39666 26613 34630 37937 76842 20097 25751 30026 29887 30643 22732 44553 41714 35206 17885 32613 36944 31279 19195 21233 23038 44684 25158 17853 23578 25951 25724 32451 23774 STEARATE (M-H)- Stearic acid 249789 184476 161286 155120 183882 161495 106843 287381 159802 238603 142742 92289 335852 188292 139726 323490 111419 114717 164408 134460 188050 145443 122326 116996 201943 155657 99891 220766 80236 144356 141118 304283 142030 202843 494800 211355 114667 104832 136055 103294 214334 191222 105857 234447 156302 159137 145538 66727 74907 173725 293525 119794 175698 205146 127405 153871 189211 94506 117701 102632 100747 135151 120764 397422 96109 240375 133295 146265 114361 155372 1018909 143090 113673 103605 90037 103945 157879 119870 129117 SUBERIC ACID (M-H)- Suberic acid 20617 20542 22124 23641 26269 31553 24065 38180 24855 29011 21133 50639 25818 25114 32017 19340 25410 17910 16775 16633 18771 92848 21628 24071 24033 56886 19852 23446 37936 49376 35022 20790 20566 18763 24776 18422 13494 20876 22642 20470 23882 22018 32125 33192 30052 35509 24032 27621 24205 28961 41561 27641 37451 27841 45320 45327 22876 24838 20477 24271 22319 41782 44572 29103 15754 26686 26646 32248 33862 19491 21319 30785 44631 21276 29409 25411 21149 25957 23123 THEOPHYLLINE (M-H)- Theophylline 868639 403207 350473 83347 222246 546264 542436 454212 170834 518103 227958 322403 316742 635386 324835 381669 474966 436917 182103 490295 499193 384067 460593 821033 466395 639497 251843 242254 269328 639388 856926 167375 716589 442912 279635 25250 601870 321165 504564 28544 261220 258169 716503 201477 533121 442527 449017 1158635 262055 283213 300462 347986 216862 533949 429259 390238 188122 150336 148752 16497 204316 296080 253550 234102 389102 396140 573775 495315 36663 229097 295352 354891 272098 489981 445148 218631 676833 TRYPTOPHAN (M-H)- Tryptophan 536682 552581 599999 656134 684914 508892 917146 676549 779057 1222639 413227 527119 631082 592610 877192 536687 707672 844541 801775 668176 478574 687495 653320 802038 852302 678844 841159 719481 485240 544746 928056 779925 599761 752321 711539 438513 360879 749346 812198 814342 942411 860318 862671 767223 860234 885122 733499 863260 791242 534231 765261 828309 1075945 1113391 1010376 757156 823079 903167 754321 1012947 916191 968944 689382 768840 584851 608427 856929 960569 841960 578682 844615 618675 422939 924743 650765 967349 1234806 1082327 643468 TYROSINE (M-H)- Tyrosine 245839 201078 205332 214787 264089 215190 218930 240191 329867 290745 123655 246382 271235 323254 213124 234858 233617 233377 233660 152772 204502 171412 281470 181842 183863 252386 185629 303798 199649 211554 253633 212802 140186 240240 176799 237498 258129 266728 191639 283725 384253 184015 212863 199869 261255 213027 185852 270469 233397 266175 299860 320852 281862 266340 239901 262272 174611 258453 243432 243189 248412 175716 219009 199230 243810 231712 194651 165504 216154 144070 181377 215603 391169 333837 247665 208814 URIDINE (M+Cl)- Uridine 739189 762937 537254 931523 1076994 689286 769873 1532846 1017449 1080123 695857 584316 1011155 1038185 1277018 1182544 1048108 1084276 831149 904986 673482 779617 655892 976911 958420 596805 1114734 931874 571473 761711 1078299 1300793 848575 829398 879008 570847 631097 813234 1046309 997665 962113 1240286 1223918 1057157 940769 1049226 783308 959138 932086 718860 978469 1047945 1479511 1120758 1331781 913823 1111651 1433274 1301948 1187877 932092 957723 722388 604184 860237 975385 669621 756824 1007743 703831 1251950 1008533 354139 909797 501992 1419351 1405085 1261305 543129 URIDINE (M-H)- Uridine 108334 104908 94373 124645 173084 134338 141027 239560 157087 139293 111477 92794 139886 119847 195291 149516 127436 140348 119089 159009 110939 130515 102301 128162 126506 96990 164274 142821 90165 120704 173249 172508 122511 111692 114050 84864 112325 119978 121969 126486 127940 159986 154549 139883 155493 148230 145531 174710 137068 133084 112320 137818 183389 141748 186528 129061 196799 189767 149556 125303 126726 98347 66962 112545 135632 95636 108897 130171 116673 158732 152581 54542 120776 79457 172417 167699 175276 80664 URSODIOL (M-H)- Ursodeoxycholic acid 62537 127974 81558 81493 53321 46902 92141 52028 94777 71589 281897 49417 68202 63807 53631 39997 74928 61041 76627 76752 45044 168790 69008 90926 51535 69581 57251 77787 95199 45821 64071 47582 83297 78634 73577 77772 245227 77422 168074 88694 46496 84708 81289 51455 55891 74967 71341 62008 82342 45032 170795 110894 43016 URSODIOL (M+HCOO)- Ursodeoxycholic acid 12828 20054 73367 16520 60363 17496 11541 5586 4832 5465 51300 7686 6160 16123 32893 5640 14375 20900 2718 2041 18621 33042 9380 15949 44383 10697 204060 97382 323911 50921 2656 32346 9714 3577 6246 29223 14158 143563 63751 8101 230444 61472 33249 16954 26027 6529 98963 7392 4255 7349 942393 17099 104896 4724 7764 126727 5580 69248 10910 20919 440857 1157 56832 2873 3394 3253 3701 17370 7488 2118 41624 210610 7895 43304 105339 4916 XANTHINE (M-H)- Xanthine 49458 65298 26803 43181 46370 47605 38901 133336 48962 66310 27985 24811 80294 35617 64699 42766 73513 40383 64048 45914 68477 44442 33681 57990 71135 108471 51354 31124 32976 68189 92553 84339 34751 42162 68346 35017 63455 16321 39200 33433 35621 50620 39350 63539 46514 48437 25272 50345 41377 50225 45900 41104 112155 57452 76846 63566 66022 59289 35719 74598 38209 51727 45580 73742 52004 47421 51161 44814 32393 77774 50593 46437 14040 52536 39069 75133 92084 112952 34202