Metabolite_name RefMet_name S00025731 S00025859 S00025719 S00025847 S00025663 S00025704 S00025717 S00025845 S00025689 S00025817 S00025679 S00025696 S00025703 S00025734 S00025807 S00025824 S00025831 S00025832 S00025706 S00025791 S00025834 S00025862 S00025798 S00025671 S00025686 S00025687 S00025707 S00025709 S00025735 S00025814 S00025815 S00025829 S00025684 S00025715 S00025812 S00025843 S00025854 S00025661 S00025676 S00025701 S00025730 S00025799 S00025835 S00025844 S00025863 S00025667 S00025681 S00025682 S00025688 S00025693 S00025713 S00025720 S00025732 S00025733 S00025809 S00025810 S00025841 S00025851 S00025857 S00025660 S00025664 S00025668 S00025678 S00025690 S00025699 S00025708 S00025711 S00025718 S00025788 S00025789 S00025792 S00025796 S00025804 S00025806 S00025818 S00025820 S00025827 S00025828 S00025836 S00025837 S00025839 S00025846 S00025858 S00025666 S00025680 S00025712 S00025722 S00025723 S00025728 S00025794 S00025795 S00025821 S00025823 S00025840 S00025848 S00025850 S00025856 S00025860 S00025861 S00025662 S00025665 S00025677 S00025705 S00025710 S00025790 S00025793 S00025805 S00025833 S00025838 S00025669 S00025673 S00025674 S00025675 S00025683 S00025685 S00025691 S00025694 S00025697 S00025702 S00025714 S00025721 S00025724 S00025725 S00025727 S00025797 S00025800 S00025801 S00025802 S00025803 S00025808 S00025811 S00025813 S00025816 S00025819 S00025822 S00025825 S00025826 S00025830 S00025842 S00025849 S00025852 S00025853 S00025855 S00025692 S00025700 S00025716 S00025670 S00025672 S00025695 S00025698 S00025726 S00025729 Factors - CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:4 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month 16:0-18:0 PC (M+NA)+ PC 16:0_18:0 47141 66642 58927 53551 41229 58440 41823 54261 66225 31992 77012 58931 32933 20752 60014 36838 51007 46360 41993 48866 68868 37925 41425 63707 60803 51945 63981 41194 39817 65106 66822 67633 55200 31951 44254 51816 16:0 LYSO PC (M+H)+ LPC 16:0 2411258 1419923 3111111 3757727 2010493 1838827 3541092 2600902 1662502 2534719 4871144 2634563 2412214 2981751 2669105 2972555 3204302 3463207 2830086 3425306 2562351 2118643 2273931 2330671 2442142 2797146 1726790 4467181 2038477 3349905 2299652 2235529 2819614 3627005 2095136 3848401 1914345 2662505 2991067 1281483 2972555 2488140 2436698 2346223 3447595 2869531 4165209 3559907 1729571 3574238 3492951 2170209 1324546 5982382 3721742 3571542 2408180 2847073 2088800 3056016 3994616 2812616 3506237 3858076 1560128 1422205 3491324 3495051 3824652 3134341 2972024 2964557 3296610 2532519 3283317 3153009 2891233 2911430 1039307 2929355 2351793 3113967 2226785 3175152 2436752 3038735 2724038 2902309 1650945 4554217 2616852 3308663 2623427 2749001 1986606 2566099 3138839 3166675 3630024 2641963 1612121 2359856 1714582 2371630 2838678 3080144 1456784 2321810 2653614 2238878 3200883 2094464 2550397 3085564 3713084 2364691 3290386 4507825 3697423 2671196 3856317 2641254 2864376 4072430 2550020 4367328 3046144 2931007 1745698 2615794 4157377 3593080 3987450 2192290 2940330 3687756 3461270 2769230 4060619 3305271 2894680 2520065 3002228 2816987 1527278 2224527 2791888 2972555 4757671 2770492 2504633 1872867 16:0 LYSO PC (M+NA)+ LPC 16:0 590057 1259789 682395 697978 1803983 771893 542645 657698 517647 490988 682118 780737 834968 665655 681923 909138 845729 839110 850813 655301 818973 711474 732774 630585 459536 478276 693283 291175 1842091 443281 405599 819134 673470 670952 711038 631455 395248 669200 598978 701542 499215 659912 722506 725730 576274 674181 576939 556589 449902 312645 661563 471753 1300175 553774 509368 543550 1861962 506012 618793 619924 628770 674802 496111 618109 716495 669631 889348 648127 627688 614912 647574 609330 703908 670950 563203 701997 864433 267365 632740 731138 838160 602981 1819050 678707 728724 782938 664817 456336 404995 578089 604906 254063 755738 726407 381233 460774 561321 663545 577077 697973 817813 684683 691710 652087 645222 626149 867633 790041 625684 705134 745412 649546 618974 705303 559589 563936 283678 848797 921812 607221 554844 469609 470608 587536 649994 801279 760027 630622 706038 478172 575208 652087 532477 509411 779348 821198 867842 840059 618228 618638 548984 429708 502664 722917 676236 1759913 669738 694834 788253 773561 603624 1650608 18:0 LYSO-PE (M+H)+ LPE 18:0 91538 78613 88541 162220 122012 142283 173231 227543 159055 74511 190778 258969 171367 123380 139909 128633 129948 172674 126282 165263 186307 62742 147976 135775 161435 158205 247585 123299 209011 110034 159029 166432 124373 143198 201572 92236 127674 109065 163679 295104 191449 193022 166874 117918 356581 238802 163854 123389 155263 131091 229367 166860 317629 235060 71673 178738 216559 142643 166352 169688 253232 151566 171653 163159 175398 19745 154004 182245 126665 233914 117747 149158 170060 175781 208334 167211 250026 74099 95102 94614 114851 237788 127995 155103 120181 102417 141411 185010 67766 159400 238939 158115 113238 190832 185374 199097 186014 194974 255978 155397 177920 155910 144650 204915 250279 145997 157448 124152 140123 163434 165842 149198 180270 145983 173199 177036 129892 167743 112003 91596 163197 215535 178532 89132 1-METHYLADENOSINE (M+H)+ 1-Methyladenosine 48705 50397 42515 31082 50243 57579 48357 47298 59319 47501 68049 72060 84119 85583 57958 52726 45088 61111 69589 50229 74806 59456 56869 45839 39203 35914 62556 24484 52843 39083 36929 58280 85086 51224 68996 46728 50050 51863 39862 20476 61632 40044 41161 29735 44119 50744 47004 42922 34109 54741 38965 34590 45379 85081 49492 50161 34579 542638 53567 42736 45055 54130 40344 41313 53124 55044 56025 26850 36669 42574 56268 58399 41564 45854 29873 35644 47458 136151 57469 53061 106041 40616 62690 60549 54087 46310 48049 374893 49978 57086 45336 248446 42341 42808 37909 49313 44082 42950 50778 40668 84394 51476 64929 49270 41136 91761 35691 48929 41755 73255 51218 45165 58161 35880 54196 44992 43600 68530 44257 46621 53320 54068 52147 69618 67614 54582 42873 49426 59559 40127 53967 41921 50102 46760 45824 79374 78131 46710 53977 45873 59615 49571 35308 98817 34383 53688 62437 71598 57413 34960 52131 1-METHYLADENOSINE (M+NA)+ 1-Methyladenosine 519 927 6858 50108 13513 825 81018 40380 907 1-METHYLXANTHINE (M+H)+ 1-Methylxanthine 2495123 3404754 2928975 3106660 2428794 2581516 2222025 2846279 3150815 3274520 2822128 3209022 2531234 2889774 3235186 2937151 3274994 2100602 3080566 2652828 3255596 2279752 2193239 2801963 2993677 2960792 2560441 1720691 3240915 2331496 2846279 2758142 3094062 2661545 3225521 2772951 2764136 2553063 3065340 1878967 2777250 2300838 3576759 2527500 3212695 2453115 4156426 2551293 3617827 3099131 2662254 3045788 3224597 3023516 4016086 2639370 3180995 2810000 2949883 2251427 2833447 3079651 2724105 3106800 2724190 2753495 3095329 2745974 3324994 2083909 2823898 2816275 2875952 2821346 2767544 2962195 2668469 3416732 2172871 3101083 1926404 2315526 2766787 3057529 3098206 3089738 2399407 2741484 2691523 3174911 3200930 2673852 2621867 2655555 2859871 3664289 2945445 3203169 2053948 2991067 2864535 2383023 2617771 2909818 2947637 2252907 2558665 3030611 3196306 2376180 3234435 3124357 2798952 2461900 2928067 1950369 2676650 2567388 2330862 2936620 3156353 2523127 2880660 4151939 2846279 3278775 2597375 2316508 2867213 3146642 2811283 2454377 3336527 2816871 3031911 2637282 1937820 3096896 2274322 3237314 2663543 3063939 5091987 2592171 2581324 3035624 2990315 3164763 2888183 2053572 2975570 2862962 20:0 LYSO PC (M+H)+ LPC 20:0 191550 216272 310781 133890 215344 106304 192186 383772 106212 194486 81171 147017 93094 145182 84469 35105 203832 203136 237149 103323 170367 201213 267055 298232 321238 229089 289422 274539 304526 333641 64546 132258 166441 233098 218293 222350 297571 206605 288296 193846 241433 273253 180542 127875 170819 340274 155672 109775 237445 189390 182990 533255 182771 117672 198412 115084 199952 36995 226668 206906 181993 33336 136301 303753 224427 164516 136045 314856 199240 243551 254933 190532 464381 97036 173605 255493 307350 30506 168349 213989 245097 237745 261712 196500 124023 99925 170346 201779 149081 74264 2-DEOXY-D-GLUCOSE (M+NA)+ 2-Deoxy-glucose 39617 56280 60282 47375 94711 66334 51429 38696 57348 16507 14582 122944 47489 54138 27337 45300 70223 8345 44785 55697 61756 10124 8599 69376 66955 63107 17854 52986 46401 74167 85857 64664 7301 36290 41709 91057 100057 83196 19754 59326 69992 78763 66727 36138 28916 102714 94949 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 3-Aminoisobutanoic acid 7425 8457 8823 7591 11508 18116 23682 21358 12789 28938 10109 4435 17499 14355 12066 3711 9529 4282 5292 16169 6283 5226 34058 13458 8977 140106 7538 2830 11770 15583 12057 1292 9303 13212 3221 148095 14238 7989 6157 4184 29265 11816 277051 11741 451639 9799 26846 3924 10645 15338 4744 10018 17245 16946 21423 23297 16553 3760 4478 14383 14647 12727 2858 2479 10750 9631 7487 8478 27503 1713 12593 3-METHOXYTYROSINE (M+H)+ 3-Methoxytyrosine 17471 17180 9450 12702 46169 60574 16841 41113 66499 25800 37293 14272 22000 22214 50761 27887 29545 25601 51267 27175 40880 41456 28053 33434 28010 32513 23068 38947 21745 27782 33760 16457 13228 19665 22977 37561 30767 40155 31592 39583 19288 48654 56004 19733 36389 30521 30442 40095 30762 41190 24814 24103 46727 67322 41603 49613 54124 41191 31128 51011 27829 10374 16559 23819 64847 66322 49983 19698 15194 84696 51221 32078 58842 13860 28054 29342 20061 45675 37330 32926 32377 42431 25471 18190 19965 25871 33432 32658 27038 45299 24130 45089 48030 26844 52603 40805 33613 40644 28512 17040 25935 45143 4-ACETAMINOPHEN SULFATE (M+H)+ Paracetamol sulfate 3431 6435 11096 166214 123106 203012 9268 51535 104936 19161 107264 195235 39971 14399 78902 4047 426100 1874 180110 77292 63879 22268 44745 54801 127640 4-ACETAMINOPHEN SULFATE (M+NA)+ Paracetamol sulfate 2140 2116 54190 41217 62874 17272 859 41181 9226 37858 65096 17567 5120 26603 98390 6257 1366 19033 57998 31188 21312 8779 15978 25172 49032 4-PYRIDOXIC ACID (M+NA)+ 4-Pyridoxic acid 6146 8478 7162 1431 4586 4026 6767 5138 13571 6305 4352 96848 6943 8307 6896 2264 8396 98191 3732 265843 6652 3146 11996 4668 4857 5151 17389 6775 6071 6912 4455 4653 7831 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 4-Quinolinecarboxylic acid 17232 12298 8337 3475 22556 9882 11710 15482 30328 53409 21305 16397 9189 15296 37739 15001 21519 20145 8912 17159 13960 33198 3795 18561 14779 18327 5817 7432 25479 20085 12891 79103 91157 13040 13181 12093 6675 9917 6467 16649 10603 36188 10719 19076 14142 12696 49979 31489 14061 8309 27617 8542 11021 17110 1090923 8136 8612 8757 6330 9409 8183 9362 5993 7366 6136 25332 16757 10240 25713 42272 7014 107662 11230 3680 10719 11534 9831 7603 16699 8763 894044 8293 16096 10419 61842 45893 37339 15510 18823 12883 14197 31810 9590 1011200 9324 16200 26233 30773 2019493 6893 16715 37396 55687 27829 32600 24804 11369 9777 10502 23716 34948 17166 4883 14694 23934 28304 24901 6701 10891 33635 36646 7525 16141 8351 17692 26283 39498 21808 11087 5404 13984 12543 28600 46027 19977 55555 8253 23488 8872 43925 8925 1896 6822 5-AMINOPENTANOIC ACID (M+H)+ 5-Aminopentanoic acid 2408871 2985924 2490754 2024072 2467590 2027623 2418989 2928961 2112858 2496583 3282717 2062611 2552727 2655538 2101155 2137945 3807873 1909809 3497840 2989002 2491129 3036184 1943866 2925884 3705424 2822506 1858098 3841188 2344487 2147257 2813421 3211712 1277801 2657580 2455753 3192517 2541230 2638293 3579641 2616651 1906816 3128249 3136432 2557046 2982083 3521538 2755650 2408771 2634384 1905713 2272257 3033099 3716466 1740916 5198 2210835 2577657 2206282 3649 1902535 3202042 3175211 3427085 2791332 2436234 2545220 2204201 1335429 2027755 3068773 2976376 2624387 3042533 2555088 2843822 2227048 2048028 2994007 2607142 4097869 1906074 3186933 1821254 2905437 2801788 2453413 2269042 2632766 2261859 2833863 4012378 3308512 3361406 2836973 3395930 2600465 5^-METHYLTHIOADENOSINE (M+H)+ 5'-Methylthioadenosine 35783 48336 16025 27037 33627 30197 25637 33997 55706 52374 61299 54448 29242 25995 79696 101234 44324 29950 39278 43950 57090 55171 47758 72290 32266 38973 33244 54341 18835 33086 40550 35943 65650 23443 67076 34699 37044 30474 46976 23053 47167 46016 60413 27738 28580 44017 81655 31116 29125 57123 47040 17703 8928 68415 78315 29032 41673 80873 25952 23391 42867 34340 53029 31697 45273 40539 67978 30933 26953 28416 43427 46624 49436 34934 16640 51703 47976 80507 29379 51216 50763 30886 59052 61523 39311 21350 33542 75275 35076 56865 44817 117430 63837 35533 32083 47293 49808 41927 56247 37077 112750 31011 39854 52446 33113 167853 40408 56905 81321 126026 40425 46885 41571 27530 37668 26063 42938 35423 39633 34847 30691 28700 31068 51129 113367 106995 31642 44298 45740 59943 26959 33576 45370 49715 49430 53414 33249 48794 33858 32073 31481 38943 58519 55568 58261 27568 66568 99596 44124 66866 25202 41821 ACETAMINOPHEN (TN TYLENOL) (M+H)+ Acetaminophen 3972 372870 4157 39912 485513 2600 349597 669101 4375 5442 2035 5354468 7587345 7246195 3084 18835 7441 2242 7294 426940 3448650 7932 10210 36262 142807 7728 210469 13366 7166840 7998 26411 232500 6994676 2444 6553 91723 2733 6636 12481132 9752 13237566 4278 1653 2423046 1078533 3131 65102 6734 7711 4474 5787 1241 3050267 2954 2768 9476 17050 5586 408611 2938 4708277 2278 788966 2807 84162 2866 7923278 6740856 4976 19792 5958 7572 2820 3986 3959614 4977 2897 13347 1910 2680 1437512 1884 40714 1727853 5321000 7557101 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ Acetaminophen 12230 270 13976 6540 115 5709 6568 8559 144 217 237 6588 244 182 121 1476169 102125 171787 8502 7633 139 312 127 1663 241 29165 132 4791 3196 3963 2893 4008 6282 3697 154 172 352 4053 3071551 248 4846 260050 130 30138 4253 241 1900 5556 3070 4523110 62 189841 94548 2176 356988 6450 5649 2267 1032 132 264 276 103 1126468 4259 186 418 203 5405 4721 186 713 218 8416 300 11014 6239 12224 6686 6721 122742 2564 5879 8707 2636019 117 153 71 355 647 7609 4087 2106 4620 1424745 3237 2232 9612 183 290 527 555 25500 182 17129 684261 198 210 180063 264903 ADENOSINE 5^-MONOPHOSPHATE (M+H)+ AMP 2913 5101 3062 11280 3288 6903 6699 3975 5699 3443 3076 2196 8336 3498 16488 4397 7786 6098 13555 5306 3938 3643 5484 2285 5400 5761 5628 2495 3674 2258 ADIPIC ACID (M+NA)+ Adipic acid 42910 25462 59224 48852 11295 91656 16332 67029 88621 48198 49968 31784 17083 24113 9736 49277 57491 11087 15500 38332 24886 48465 19691 131151 13942 15803 22962 42467 103312 43151 100311 34779 19020 24714 174054 25144 61769 41181 33511 26515 22407 13183 33242 57193 11136 32263 23226 30460 21230 40132 24611 122432 3108 42251 28661 25949 35420 41414 93301 21454 310689 10563 47905 19604 12557 36175 69674 26943 11366 9512 17468 16326 34626 20408 12549 31101 7267 44603 39470 27446 10730 26039 34388 62407 ASPARAGINE (M+H)+ Asparagine 7403 5108 3811 21960 2261 2218 18625 2471 2058 12322 9742 10242 6818 3885 1482 6183 5197 5583 6043 1716 5773 8596 2306 3353 11140 2779 17852 5073 16169 9153 3100 7024 5392 880 2815 9437 3534 4954 2058 4088 10070 3005 3058 7784 12674 8880 5780 6875 1039 31424 1565 7879 6353 14823 5350 2562 8420 2752 2517 4627 5806 8601 14609 3873 6238 1717 10578 1677 2164 2358 2965 2425 2042 5034 10298 2997 1811 1336 4864 958 2662 5642 27798 2323 2646 3235 2410 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ bis(2-Ethylhexyl)phthalic acid 176216 216047 226661 149797 357263 362427 221077 261624 330559 362582 355658 171665 252547 218507 413101 247455 239507 374769 328019 252979 293014 273954 304225 243509 324804 212048 236351 287651 249253 357014 152851 343972 417184 277664 239653 274651 173130 342465 223476 353916 241146 249763 216049 350445 264217 140238 263555 272108 141550 290028 320301 214880 170959 346627 169921 226187 376873 297840 252867 315022 316326 246864 191060 170380 224098 256695 318467 333530 359727 269842 261499 290240 208873 210614 117771 274296 220128 330973 257072 240413 326112 260250 256891 220063 246274 379575 252792 262983 118145 311237 168678 257677 205530 394936 193861 306330 226960 276620 463388 189414 347673 461574 260185 180240 145411 351642 366461 207610 214606 280243 255653 202362 395514 289978 261719 149693 157253 141990 448594 231151 199325 177326 225543 251966 224271 259243 202983 326574 340591 197018 161303 274296 177495 190439 193734 266898 221959 1627659 267465 141360 218196 279004 201706 212504 264376 234683 360511 313617 210042 195172 153910 329942 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ bis(2-Ethylhexyl)phthalic acid 228386 167850 289480 136120 1327316 359366 224722 450808 600517 462492 660545 207088 268872 392053 427437 220427 351348 453738 408161 325662 267127 369707 499208 231866 278628 737911 307045 489664 303597 314591 133766 359948 535347 275799 220387 230797 187242 647517 325416 370952 258280 206571 219216 325156 329161 100722 346863 374134 155866 336125 442404 340897 180078 670599 303380 306329 372910 477001 276353 473932 605244 284191 304622 173140 265167 274758 375124 526414 484190 281360 274404 453379 222056 148794 112182 282810 233563 390001 282421 299360 281739 464163 249607 349710 276138 477504 486111 300154 106557 568972 147506 338854 218906 486829 191499 378612 186196 304704 690554 269428 337860 737501 302826 250964 165465 690297 346816 177544 237578 419050 351507 173155 570747 341334 403551 276395 177884 227493 633370 339955 203727 215321 283224 896454 207274 289936 166979 303548 196618 358927 189858 275088 158308 260730 196958 310973 246859 1641024 292455 119848 239366 308074 209373 295442 325817 278921 632602 350809 230320 218045 161880 282753 BUTYRYLCARNITINE (*) (M+H)+ CAR 4:0 109532 80227 134879 119779 204573 104445 183541 128629 177036 175605 227028 241661 45567 87177 199463 273900 587096 129648 99799 266517 168082 55443 47246 33171 133860 141667 105923 3087 191360 42719 186423 79318 142669 265272 879937 248906 28347 34549 181373 47337 1169279 59856 232592 83033 98082 119910 346375 131754 194660 312472 150620 170192 77152 353723 380925 75876 85170 800219 53058 34525 115597 95014 156383 153196 221631 35503 254939 97137 61319 47136 49305 53570 75387 139917 310578 240549 134539 1330396 39284 146486 21298 65918 303431 40344 98076 308975 78001 74085 39352 62000 473090 58469 100257 118733 352813 78627 454324 48621 270166 65138 187587 24766 81155 594747 139768 47954 32915 109019 103690 64064 81408 372317 164393 822475 213050 517867 108063 186538 106166 212964 148353 93573 178453 294269 275629 50078 84170 147517 440677 220662 111444 249825 149781 170828 282054 59761 188078 89559 44138 45396 79262 217900 190170 112846 33884 151096 504342 644103 55228 20571 CAFFEINE (M+NA)+ Caffeine 36682 34335 3091 7298 12147 20922 5247 1049 24885 3629 8379 2195 1446 10738 15643 12530 13583 2565 26764 3214 9181 32966 5511 8961 1657 5274 22727 9462 6318 34784 4598 54974 5595 3274 20735 11116 8533 10606 28339 1124 1071 11753 28460 29967 25149 11908 5928 32165 31129 2669 32658 35966 10080 8431 12867 949 4808 6045 11795 6670 7920 7199 678 4392 3288 5144 19103 22037 1466 2081 3157 4384 5028 22308 1522 13543 5821 8790 19332 747 9837 20489 35046 3303 35063 1693 4561 CARNITINE (M+H)+ Carnitine 27181 654429 57093 1100699 52144 705736 2057478 269727 110186 14422 204066 192119 405305 52475 253160 430715 164192 1839903 526945 625611 256693 181336 1328730 480725 15609 251611 4077070 3311517 78556 90567 56140 3152369 207831 489825 663082 215034 670221 223173 5327013 1498971 182579 1995782 3475025 146453 289204 119195 643769 1744437 37796 123546 51347 22612 736871 665631 1618063 278367 311949 25372 594275 77926 367445 297132 5685969 1911135 195218 3684377 6349203 245008 219477 212935 101163 838384 5184639 1416370 92848 424387 4313131 31346 309022 4440702 3387261 350778 681924 122834 2285651 5006292 125401 17931 550434 507474 180181 15381 2653344 164392 130936 106668 35904 77632 14549 70794 12961 1150996 995641 4537409 288352 18096 293351 487199 3697042 256693 2305105 1342417 4405538 956989 977952 202468 2334387 34205 1380085 316149 132278 746040 1081963 1286886 147426 1495545 599757 3333044 841876 4467071 1641235 1078700 220417 256895 142708 808033 2762089 2398903 230143 1243636 87376 160605 51350 2139738 220347 145525 1254903 157713 230182 211097 1001670 104832 CHOLESTEROL (M+H)+[-H2O] Cholesterol 277384 313676 291693 299268 400260 317918 247609 234422 254052 242250 74691 300772 330572 345171 259740 331890 396735 279287 301718 85598 332206 374885 415785 438071 355224 332925 293591 276127 303794 345777 312534 321593 325988 210939 446181 212332 263923 301816 233997 369032 229733 394958 289040 240103 236420 438638 145937 224223 282455 243028 240594 215273 272597 229202 163392 237748 383777 279101 321771 329800 388605 330274 276368 275942 430502 285551 326493 260157 213056 371675 491509 335793 234137 416609 307687 260965 393386 306431 276911 279542 363236 247776 266680 325369 338303 291018 325760 233802 271320 72607 433675 228197 290199 274919 262451 296825 329023 328869 254638 281727 483998 336324 299468 254803 291731 327153 566801 274769 230824 403627 300887 397864 307663 92153 95528 264922 283357 277208 366032 238132 283471 253647 242413 269707 398968 221228 394248 283409 411040 200895 90714 133111 261261 269032 347032 313407 384240 346731 246300 364708 382143 240422 311261 283512 365466 253911 382328 386531 260323 361626 264170 340479 CHOLINE M+ Choline 2554 1488 4260 3345 6533 6475 1559 9682 2347 2945 2134 2699 1360 4242 5937 1700 2150 1124 1519 2786 4295 1319 2336 2724 1499 1109 4543 2564 7782 3547 3679 3128 2414 3380 2288 3238 2048 6794 1132 2285 2708 3681 3397 4305 2722 5502 5530 2923 4202 7468 3181 1497 2354 1740 2823 3378 3692 3489 3929 2507 2006 4980 1917 4633 4884 2840 1928 2825 2011 7207 2479 4303 2045 6746 5629 2358 4082 2743 6976 2405 4247 6201 2074 2950 2489 1720 8387 CHOLINE PHOSPHATE (M+H)+ Choline phosphate 13834 10446 6938 4609 15899 11485 16521 9963 9719 5008 37721 4888 15052 4897 44046 4614 6126 7368 9748 12502 23167 12698 7390 7183 14378 26863 9248 9470 2829 4400 9287 18420 35915 21506 4193 15984 3037 12418 10353 10709 8806 1244 12480 30199 9846 9694 22163 8677 9370 33963 9105 6309 14131 2593 12866 9519 8983 3662 14076 9203 17799 28123 6674 9075 9436 10784 6615 1797 17301 12953 16450 8327 3655 14741 6431 15661 9512 2679 4192 12229 5135 17808 7046 21553 8032 13626 4386 23845 4163 14964 3975 6438 4827 12157 9753 1989 4757 10920 11283 9559 11723 16324 5374 23082 4440 6151 10505 8644 12699 26784 7065 8771 11553 19401 10472 19557 10662 11271 11515 8844 11121 6930 7629 7809 8637 7662 10006 27444 9173 9085 8064 9375 20229 16135 13823 7675 14667 4192 17219 11129 12749 CITRIC ACID (M+NA)+ Citric acid 306208 249946 326526 247227 482057 246496 254475 241911 432912 232695 372315 335605 418517 437302 321170 275137 284906 240287 302992 173584 293721 277379 261502 535410 339625 255171 229560 358782 200820 255600 203973 279698 558316 244451 267755 187139 161741 290211 365279 213258 169632 315887 188719 203783 103268 177863 360768 263621 266389 332001 208503 332294 275140 144456 313463 440228 181577 286616 159317 224413 220813 232403 247124 433936 326295 348789 152408 294695 251980 164561 194907 225977 164701 230361 213957 212845 261963 621099 241349 266438 278123 265736 224696 259547 256487 234687 393603 282559 215964 201176 199136 185444 147550 257712 196847 349333 227052 176087 167034 363292 223329 252424 368022 256408 235267 299367 249441 318711 106777 313441 259932 499592 348580 244318 353454 274122 265079 591347 147664 294847 199950 185155 286189 363920 287818 245627 351338 272404 172487 298464 187453 195303 278271 281392 201859 157029 303982 149784 229371 223501 217643 272507 162872 411625 689317 249441 218163 320162 288251 258922 224353 320527 CREATINE (M+H)+ Creatine 128624 447338 367296 327233 546917 538887 127887 49492 377182 289891 258132 335778 277120 252600 751238 600548 429800 655251 421027 198781 183505 155414 259329 491966 110577 182741 64708 450165 102251 281435 185744 262198 582259 512710 398823 120688 957595 900781 195855 24973 561876 334577 17662 625495 272964 156077 134536 350976 303876 661812 26478 160892 243155 616273 296260 62816 531269 384434 1026743 266989 277120 526537 548262 393195 200821 821105 146632 216316 476206 289629 92083 556479 125326 240859 239328 191427 229166 17056 349432 331477 231907 153223 124377 16752 322452 166892 354710 609138 250798 199536 495943 872160 31974 116376 108598 270899 205180 68775 234012 97295 405794 56841 464492 305439 99705 224331 16089 254151 357044 269219 240638 109556 161528 523004 166865 597328 75409 606381 165193 117396 818647 809123 142622 104857 397539 52117 255951 222718 CREATININE (M+H)+ Creatinine 1239595 1392594 238956 253800 342718 512893 6116 15107 138738 3468 315867 662643 126136 641612 21520 559488 8416 6678 23075 530161 67035 157445 116504 554561 250782 314712 183837 206801 22429 375732 165536 151104 852455 560219 857173 389734 826679 32936 649169 251510 23618 16543 310336 5980 261062 220473 521664 230748 429070 304625 25085 12214 437710 3010280 1060782 7454 541929 22936 360764 511966 608953 184839 389624 665249 9303 846547 605444 40459 126678 130533 321315 21584 750648 330254 227355 373700 827929 762916 111620 124965 1740128 91387 775529 225688 378136 173516 3359 6256 5005 7671 20347 802412 649559 200851 8323 560486 727236 618950 685195 1127909 724505 35627 240908 358784 350909 12730 311422 12884 104243 365880 962713 1212311 11997 1008426 21161 924485 39987 69717 11126 43495 182728 151904 835348 12638 743057 776024 57318 561135 496998 674455 999209 204439 156025 917424 840861 707934 7953 887890 25628 CYSTATHIONINE (M+H)+ Cystathionine 8764 6720 5897 4389 7891 6522 4337 7781 8392 5650 8085 5254 6266 7776 9459 13133 7707 7511 6469 8899 5887 4233 5864 5452 8293 9549 7467 5725 7317 7825 6547 6505 2851 6185 13768 5509 6169 12199 5560 7815 2031 7333 5915 7298 6865 9428 12153 3951 10097 5288 18502 4647 6981 5631 6425 5081 8164 6136 6029 6637 6163 6131 14357 5860 5906 8786 6674 7332 6648 5369 6426 7095 9228 5501 7318 7037 8536 5916 5457 6896 5932 6462 8346 7799 5950 6426 5978 6030 9586 10883 6687 4991 7046 6874 7294 CYSTEIC ACID (M+H)+ Cysteic acid 2422 6625 4311 3458 7204 5315 32433 2550 3423 18027 3849 2446 8878 11577 11831 19714 7929 3183 4787 4489 4955 6078 1274 4148 5452 6634 5475 1911 7133 3862 13822 11988 8060 4720 14182 6443 2267 9932 10619 5823 6717 5329 3996 5212 6468 5267 1317 3374 4394 15849 5317 7866 6932 3825 10318 19910 4527 7078 3302 2860 3198 4917 10440 7211 4238 7327 6019 7757 2383 2254 2134 4054 2795 5531 10781 1934 4497 2030 3044 7809 5087 4241 4082 3752 1386 4811 7030 9159 4361 6452 11814 11254 2958 3925 2992 CYTIDINE 5^-DIPHOSPHOCHOLINE (M+K)+ CDP-choline 46415 10614 12670 7121 8519 18313 33706 8855 22477 15019 16842 13672 34025 56691 17145 16560 8141 15129 11202 4680 28051 20318 36541 21189 10918 4628 16000 8989 6306 24962 33477 14541 11759 2296 10451 8128 8612 26426 23660 17917 3175 4195 35091 11000 14092 13709 14896 30120 10073 7696 18916 3440 11805 7545 11649 10673 5791 37766 25270 16277 19227 31304 5464 3626 7062 4594 2392 6929 35682 10182 11605 7787 51986 33421 3344 5741 4941 10490 5325 5380 7217 12403 11155 10690 22966 16413 24273 8538 9799 25250 7067 15537 10933 56467 7295 9417 10218 7172 4063 6144 14356 48592 7861 2901 23273 20589 31337 29189 11351 7668 37568 15605 51746 37664 7219 13072 40217 7646 9568 10863 24245 22597 8191 16436 2786 13433 11370 9422 23663 14161 9547 11632 9335 10334 7513 22947 28473 8719 19849 13929 11379 19853 38746 8217 DECANOYLCARNITINE (*) (M+H)+ CAR 10:0 6037 6019 8959 11857 4809 3080 5577 24903 21845 14377 23923 19476 13622 16566 15596 19708 14502 5929 5613 28048 4182 24347 10099 5203 5201 3643 8745 8562 11231 7107 49262 4004 81196 25928 10146 10379 6233 5680 18999 12071 4807 10103 11909 7183 7735 11161 9401 3913 11698 18399 5759 7091 13110 9410 27318 21650 8284 8848 4091 6834 15993 12079 8862 6589 5973 2851 12048 9436 26254 7631 9407 12273 14145 5664 10228 6987 4778 12971 5451 8032 8684 22475 10054 55068 15513 8148 10413 7912 11033 19537 11339 18065 5157 8873 10363 8560 4213 5910 12844 3546 11871 18592 22274 5265 10557 4672 12329 4471 11830 23567 4295 18593 40901 4952 8369 10287 7759 16418 11453 12394 18314 10736 19662 10423 10970 3686 42064 13793 15849 4781 6622 37909 23695 28532 6816 11241 14825 8299 8587 18893 16825 3226 21547 DECENOYLCARNITINE (*) (M+H)+ CAR 10:1 26138 31332 21072 37338 7089 9437 34331 53534 34073 18947 57788 6048 45760 25301 49301 39655 15196 4499 41931 13202 47686 18345 14309 29527 58089 17434 52560 11781 51195 28364 14819 138571 32801 24853 38029 15103 94098 45224 9912 21258 33644 21358 29278 47033 38450 12689 26354 14272 24001 99143 36213 8604 27819 11498 24379 46324 18035 16206 1910 21129 38069 35911 51732 60790 36740 32705 58360 30897 20890 32801 23128 23601 33773 29174 28981 20464 118064 35637 45788 51672 38890 71679 43126 53044 62885 44610 46474 53484 17139 28445 19580 35028 18433 15276 30710 62493 47254 26094 38963 30742 34814 32764 26215 18543 8834 28568 78582 24456 20113 32292 55333 72181 17478 44625 32596 10250 16003 39299 31488 33789 52016 31783 30098 37697 29129 13063 18571 50571 76380 29129 16153 23999 DODECENOYLCARNITINE (*) II M+ CAR 12:1 118524 9940 122736 68777 23610 15562 34850 74271 36439 10174 187406 40436 69932 26364 20407 31430 12053 42329 48367 35519 6205 76909 12939 36229 93967 185343 6838 112250 32597 59742 8282 98438 48855 19752 30259 21444 935263 21175 28086 17385 109687 96871 21752 47366 204869 237502 97264 3939 47109 156868 22112 47425 113082 36193 95508 97957 9908 16271 17428 15182 10182 51219 149212 227709 9832 118688 37941 36693 7566 20334 24679 112227 30511 10091 131400 56553 168114 57711 30205 28195 11764 75355 53613 28555 49223 61280 29551 12729 101424 14233 130186 12681 93552 23139 25857 54926 15191 81745 77612 148165 22854 302130 61939 67341 16134 29798 83512 17017 25547 39425 57321 26682 54788 11168 69820 14894 77192 4135 27878 42426 100995 38434 11141 46910 83154 9872 19245 38906 32342 84268 32084 27224 EDTA (M+NA)+ Edetic acid 738983 702506 923375 935908 925128 782525 832368 688977 15579 289989 1002398 831336 968292 766080 857259 949670 682920 902930 634307 804656 636771 623201 741232 620548 543345 663089 511496 744445 779351 468119 764291 647797 787220 872189 773041 761996 465985 580609 545665 636724 417892 399863 456572 176388 1464989 1756389 885752 622465 745756 660421 990098 627818 786778 522984 826525 847844 941132 502660 547154 619206 762951 658960 609197 816373 712546 658111 453491 330038 517051 687114 731585 617988 802747 507062 622681 2227799 695671 843952 889793 1102882 387354 819408 970687 604795 653182 161250 686443 626416 733788 581478 790663 484466 746367 633569 1270617 664352 519749 615293 452862 489981 667531 588046 527677 519639 434091 704362 620863 857638 1512714 831818 897992 774466 577897 688927 508639 619492 536654 826012 620502 667160 646647 773810 751012 819961 673756 812640 965591 751729 546343 762186 524845 411243 563913 414483 483000 687537 581055 521631 320627 659932 819444 610465 718128 955281 778569 805494 524344 497164 ELAIDIC ACID (M+H)+ Elaidic acid 60583 8996 70568 52206 46187 38416 74405 38415 65837 28030 66533 92116 91438 49591 57008 14766 37676 21638 77656 61150 38326 38061 20973 26028 65796 42918 31880 121652 54666 21447 55004 68690 52761 35446 15979 55507 7630 52421 40933 44030 45195 30197 9800 69434 23616 40587 53356 66221 63275 63114 91305 73564 44329 52567 33684 61888 28090 19529 68363 38364 73910 54429 59607 68168 49101 66624 35386 83047 37769 40767 52032 40308 34067 34387 38063 13654 38493 19726 25026 19003 9573 59736 21743 45499 43371 58274 72151 34866 34496 37445 22995 68036 26540 28772 29450 27368 16652 40592 24280 53161 64919 52470 49756 33921 58303 19887 52412 13780 33719 59623 68195 52997 77690 87599 67537 42059 101807 28552 57682 55360 42130 48414 65668 15623 25574 32201 41833 8808 35317 40438 50182 58610 6810 13241 28738 37625 27404 49051 22596 42525 19396 12344 75481 42337 66983 34269 39875 50919 67090 55663 14838 EPIANDROSTERONE (M+H)+[-H2O] Epiandrosterone 5878 4139 3818 3855 6359 10080 14941 1245 3850 1707 14008 2545 3078 1427 4041 10837 2741 9738 8208 10328 2169 10123 2979 3211 4734 1540 5260 2284 589 5581 11775 1867 12130 13500 8158 6546 4289 5720 81563 3373 2713 2803 3041 9472 5301 1126 1518 2743 2620 8123 3253 10017 2217 5861 1095 1940 1830 9545 60943 4905 6709 4073 17826 4339 8750 2363 7526 2570 25198 5697 2540 4750 6503 33952 7842 1611 2330 13637 7100 7113 16052 8445 5865 16129 4420 4172 8233 13431 1008 8408 13081 5915 11938 11327 3081 12765 19457 5877 3351 1823 3621 18274 16957 3070 4690 EPIBRASSINOLIDE [ISTD] (M+NA)+ 24-epi-Brassinolide 412951 399597 212819 257073 13643 31677 468163 249317 129053 257617 213869 290946 242962 83659 148254 428703 137941 444624 393921 127922 295400 111427 127033 93569 449604 89471 440230 186702 346169 400978 451358 189228 138970 166183 269474 344514 364571 412341 345087 211825 143790 226370 313117 GAMMA-LINOLENIC ACID (M+NA)+ gamma-Linolenic acid 13286 3191 19871 11595 12521 20013 12328 7478 51135 24102 13847 13226 17087 9154 22676 4532 7671 15116 21310 13819 11582 6687 7682 9314 21974 7813 6269 21460 18291 8528 8005 23816 11603 10766 9131 11707 2515 14841 5753 25112 19833 9185 2713 19863 9429 8818 11848 11922 11979 26824 43490 13751 12346 30091 3790 7600 13658 6023 20395 12780 14581 11356 7655 11010 7112 16612 12334 20397 12866 9906 8160 12113 5976 9103 8785 3727 6427 16675 9765 2699 7202 13297 8665 7622 12479 33956 24450 13566 5805 3488 3604 24794 7388 14299 6443 9719 3176 10556 22553 9804 12571 16047 14723 10295 6968 21655 12572 10410 5022 15572 11772 15096 13968 14422 10097 13745 5733 20241 19861 10200 4356 8253 14425 16519 7589 11172 5452 10308 5364 6163 7429 8478 6937 2898 5783 7578 12531 8231 1584 7339 5484 2824 18564 27451 19368 14102 19382 11887 9938 12574 9293 GLUCOSE (2M+NA)+ Glucose 13637 12269 4190 11293 9294 9425 40085 29843 12485 6225 24222 14127 27484 19621 19637 23268 16403 9385 7139 4029 11051 12453 6161 12453 12125 6489 6575 20358 9477 10595 17162 4698 6461 9235 20145 8002 13671 62325 65141 5127 17608 11113 8693 9801 301598 15991 7955 15236 14765 6717 3495 15442 4468 7461 3463 1788 5378 32270 4075 19188 13152 9740 3135 4329 10442 9036 8162 12950 17616 24760 3733 15333 6511 22892 7125 12623 3097 18087 21066 10733 34004 22759 6875 7193 7079 2749 16077 12916 3739 6873 9755 GLUCOSE (M+NA)+ Glucose 229569 280873 139708 122817 229801 295207 421252 208757 136228 150822 596116 257065 272083 201586 377132 256644 192275 131284 720978 216810 1213774 252329 307866 660570 42199 288035 410928 277371 326032 63676 40205 221216 275969 561400 186272 385969 392834 139873 373394 179461 217847 456933 381426 170584 62146 147596 288451 194022 47113 796181 205517 165990 200568 120456 475486 210995 430701 169230 167006 360596 295790 186509 262327 129943 125221 337543 491965 1386583 502258 511146 311882 295599 286810 225308 97692 754997 386792 317642 265076 313372 635712 1604794 249531 192205 323286 394827 215417 127396 182904 323389 105757 287364 128152 231087 108578 124062 194364 667088 63295 372281 520882 302439 193524 345918 82210 92865 234556 269583 248966 103776 91649 192572 165773 266214 235520 80463 247641 106959 211490 795219 146669 299187 282645 255933 114121 559862 344402 247357 191586 290830 128599 278141 120975 159714 184985 154374 269428 427826 540215 166373 234714 159350 187492 660213 235319 145277 329008 92181 105106 134080 269262 262827 GLUTARYLCARNITINE (*) (M+H)+ CAR DC5:0 22043 174843 33983 308490 142124 35533 169910 54799 37837 116807 43270 12721 48638 54022 36596 113614 208826 27810 89063 25690 208741 48641 97941 26949 70924 23865 77064 37663 28559 41797 84664 61383 12759 51795 23442 11883 89437 43962 111777 127946 30760 224957 31930 GLYCEROL MYRISTATE (M+NA)+ MG 14:0 10749 14819 12556 4344 9379 8312 10893 13311 11258 9138 8751 2483 3402 9560 17058 9280 10075 13165 8075 6820 10994 7734 11904 7611 5685 9334 7415 6389 13049 6759 11224 5734 18863 5961 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] Glycochenodeoxycholic acid 3603 7688 205 430 4681 4334 296 217 3635 16984 988 1991 10630 1326 12138 149 310 9272 600 3656 227 499 5689 351 171 1308 5492 1558 270 14591 10876 10453 5429 5289 29479 13624 293 7780 5496 4035 14188 4603 129592 2660 781 1734 14473 9840 17727 565 3238 704 2086 755 11818 651 14226 1409 562 513 248 2290 4033 2011 5019 7443 4593 105468 2146 1217 6928 1070 19947 8842 1856 3040 3644 620 1126 8213 517 1933 147 1334 3148 913 110 13211 3521 5128 664 19310 611 5469 4923 20859 2593 16982 5848 3559 1821 9047 6832 789 3705 6711 6925 3343 8449 40737 111297 4642 717 100073 3742 39176 4346 3708 4686 GLYCOCHOLIC ACID (M+H)+[-H2O] Glycocholic acid 61600 1700 19413 27450 1758 18457 84691 15601 12067 4282 6402 32733 17249 36630 16493 7476 16003 31672 40622 57660 4238 28215 8279 36307 39054 29014 13561 6194 14491 24511 7447 6862 24714 7590 28597 17473 51644 79852 27298 48805 1672 66388 20121 10906 50533 2504 6445 26647 51927 52677 17128 6931 23553 13596 5696 8098 97492 139543 7108 35962 7149 109319 4846 17594 118182 4700 27055 22227 11632 65582 64563 84963 6984 40034 33184 26321 26389 58157 2342 26680 41343 3918 67051 14206 16569 15095 3181 4870 2203 5147 17315 16247 98660 21913 15752 6706 30817 1644 2849 9082 52776 22285 21151 58559 128418 30242 1516 13689 29773 GUANINE (M+H)+ Guanine 49394 108479 3868 72076 15999 16218 32809 46412 51674 72687 34282 73900 52247 84470 56590 139466 101718 25811 47412 49296 50591 72794 60150 76627 57616 75109 80182 64346 83525 45876 77260 46706 75008 33518 89879 45792 75259 67385 64784 8174 59147 94636 93901 58534 121043 20202 83013 68679 78113 56227 44032 55132 106931 62070 64348 98291 41635 82213 71896 61964 90295 60810 67175 72803 66506 60700 53794 122938 77028 68523 58825 97263 89593 63272 80725 98060 68804 45316 98455 43469 39732 70528 74432 83080 76034 54306 35030 61773 78135 92133 37593 53577 60962 50015 142300 99375 152238 49633 53230 54490 24099 74073 98475 48847 26820 82221 131862 70563 28525 47892 101219 28221 75474 1644 111936 6980 42190 74535 97995 56820 54900 76029 78112 72940 81255 72259 102934 79479 62926 59987 99276 112357 128085 97522 91940 65264 93824 63156 58818 139749 58577 37785 76979 66862 78019 47745 63966 85231 85494 HEXANOYLCARNITINE (*) M+ CAR 6:0 280868 77921 162069 122975 63817 51989 55453 109969 110948 45255 310707 151264 108252 178321 229693 81768 93350 28387 59574 103327 154073 83259 39971 37411 105574 62314 84679 213945 341805 21795 170549 89635 138617 42160 234191 125644 43196 59711 50828 35812 3113814 80264 22620 88975 116678 77569 169297 357426 172052 101645 65027 365883 306075 71682 107069 223244 26831 31952 242400 45820 148541 126489 291850 50803 54934 199000 78702 94222 36366 43230 43440 60098 144439 407991 140428 28692 106259 78359 98789 32494 52994 94606 330629 49467 112535 86881 206812 81291 246998 61177 86881 85632 117542 44381 217895 152193 122638 164695 157832 104464 46271 239244 51410 106338 77064 158389 104837 65199 31336 156595 81353 148488 177555 168442 230079 209520 61860 289456 16582 134284 144040 71715 79125 231798 86383 121161 65049 111618 51948 141173 108821 93891 50065 66222 57785 113213 11505 76774 82988 126884 61743 52381 117031 156125 67593 52441 138491 141618 193985 68019 56635 HOMOGENTISIC ACID (M+H)+ Homogentisic acid 424656 105088 898054 81088 182681 155516 196143 116755 131081 112699 962037 202620 262758 264170 235063 175192 345334 183844 494021 295960 114571 101896 234793 266734 138032 141185 714327 382015 88472 131691 176008 189947 164336 119845 104844 96439 96875 259486 210774 180357 215490 218153 129275 117799 48981 284885 367694 247719 356073 258424 203975 299165 265706 104266 291414 118157 126805 215306 199070 245049 162186 540391 490885 159115 407632 472303 150709 304696 201944 229441 190572 191110 204040 151500 111735 184628 211622 165231 417486 514162 293105 205044 225909 61282 186771 225687 98860 340836 137986 248589 186618 105323 199938 159171 178102 215174 113699 207138 357054 307765 143242 151076 207716 291580 125723 85205 192415 641877 128138 258795 278669 706877 138973 271945 255138 178383 173731 144225 186465 279458 128523 239143 286434 102338 308590 98108 140574 171644 91798 87584 66800 90081 146600 255037 114683 221207 150424 83366 290176 150232 213219 122086 163826 345786 243332 192324 119855 HOMOVANILLIC ACID (M+H)+ Homovanillic acid 6181 7350 32681 15869 19628 5770 18614 8636 13319 16486 14833 23352 4227 10855 11902 11042 13920 12477 15886 11539 11395 6029 16490 2168 5603 26560 12340 9824 9933 17428 9897 10850 4446 9481 16894 10998 12139 3225 5753 10875 12916 3546 25741 15551 16488 9373 365038 14769 13515 38822 2305 5255 7083 19451 4887 35990 12039 13708 7581 79828 10387 10925 11205 13592 5479 22897 6772 6694 34574 46181 6361 4673 16668 9365 8838 6384 8587 6809 12097 5952 27160 12508 13181 5733 6930 15895 12761 10955 7057 13014 HYPOXANTHINE (M+H)+ Hypoxanthine 656532 1084185 623217 519914 589185 758218 534219 468825 554998 1007910 765673 513206 314109 500591 546185 316491 621537 296199 491550 226807 359417 504481 591810 608655 395255 733237 664320 340586 466231 413541 389730 857126 571333 595257 398868 824964 264845 495976 647860 248448 347939 405644 5277875 328911 559722 550071 954558 1731779 1247828 1179946 460563 415859 188517 387106 386803 674604 364130 630735 830922 537868 515278 469867 669491 463946 503643 193478 642197 731245 716687 459476 654684 356573 499899 717919 469563 434114 712149 686830 629646 688417 414499 391799 627805 566218 528891 958743 456467 473606 432357 511319 422978 379247 816009 446159 461386 369086 653601 736647 429926 633887 612680 5771702 701363 927407 295156 428648 1030510 775069 699552 657304 538023 409785 517237 350469 614774 447853 720249 555352 459757 648053 403605 90940 363761 576989 367944 34396 417787 402687 679071 384443 637380 569899 399810 ISO-BUTYRYLCARNITINE (*) (M+H)+ CAR 3:0;2Me 289402 322620 158950 156969 162894 220663 155728 153949 593812 415039 194664 296436 963679 722974 772496 140440 217131 411290 184956 383084 206236 117052 322620 683372 244158 13592 358791 312892 457924 182779 469342 174911 860142 636932 145895 77973 287550 157094 2176071 76421 567043 468912 311349 384351 920527 337928 414189 478043 296260 239556 341579 668188 649768 358385 152447 1296337 187738 180449 184588 183358 211030 172204 343481 929365 232363 140610 95144 108395 218624 276435 324468 178968 340612 133119 1098818 282993 419255 91553 307570 561963 129300 277358 328606 779145 188557 249298 330845 1032763 616668 9585 399232 651947 636593 483031 858211 84628 442931 257173 341037 294977 468265 967335 253577 263315 457464 998737 573010 185206 229459 329367 536919 380608 248784 96868 278910 341579 352610 252106 441668 691412 501029 156839 317918 270829 207748 279796 273500 284206 297966 309614 76486 159119 302419 157157 220075 595656 428613 620822 395515 214434 246099 545348 447759 104571 91705 ISOLEUCINE (M+H)+ Isoleucine 43044350 58568567 42873965 44785522 19293952 67559149 43067421 51915389 63775902 59776290 67631403 77591275 61862346 48288345 75660992 46367449 84679269 84004452 71713879 66208257 68603448 41698532 24393577 23414443 23983413 25074255 48675044 41932917 42430771 18431691 54173126 70153596 51012517 57033274 54924572 53868692 19085944 54505086 62652440 55656911 41654833 24704417 38988200 48569635 28347183 44790978 70010762 42139846 60330928 32861977 52711088 43393889 49915752 50305457 56949875 44626038 57793604 14652400 47666400 22413112 65634257 62053603 47007310 77766607 80288098 52971895 50808905 56971559 28316377 20286154 59075988 28962801 59477011 50491545 59669309 38842378 36373945 85831227 48031760 53372396 36937523 50300321 38038232 59551882 58656047 35967670 36630718 35743669 50118102 57643347 67754453 85372146 36911476 23579754 18029357 26167744 27589918 66998284 42021868 52623669 22271396 52272411 62306372 49255015 53956091 18007338 20081606 33081313 27470093 26683712 30630739 56085248 59283468 45786418 54277380 44011286 36670243 59649771 68753597 51480696 26605395 18196904 38927209 51813566 37924942 36074862 54147746 55926319 27407177 32851301 55929912 44482047 67341281 27848803 39463011 34998334 75700756 99282600 49946006 49548649 44508912 48984094 63918275 82655827 76620101 24654350 33232141 31769577 79845461 32152466 57052950 52806665 ISOLEUCINE (M+NA)+ Isoleucine 432036 428988 494266 326251 230211 250211 368055 306335 539339 294782 573332 371718 342287 414055 465697 378384 397962 326161 345482 500364 263252 217474 244757 274878 381020 287789 108550 355071 244250 216763 364023 341420 364493 365502 309579 349545 301831 442394 368964 208037 348531 293472 363016 433863 353032 219536 548152 424471 486560 370794 450102 410474 416150 167390 319362 386990 379533 136382 408145 311542 658225 364124 395193 522555 392472 409676 320999 508145 414897 264461 324785 348761 293652 251504 266536 356675 342659 309789 236480 259392 161072 383900 237016 321644 380452 438298 337322 151775 328669 284968 362412 466004 258537 344281 188494 525407 434241 465849 256558 304925 160283 362248 341009 305258 256664 281190 364003 328608 307443 287315 447581 391272 345237 541000 255974 190085 352104 109208 370858 258622 313862 260004 449440 314147 413407 269036 289635 282648 343595 350734 284389 466803 271014 380580 292674 303260 156788 305829 350242 359976 325824 448010 558831 486997 430657 418247 302631 313899 372514 513943 386312 ISOVALERYLCARNITINE (*) (M+H)+ CAR 4:0;3Me 247809 331272 88829 98125 229326 206022 207290 317301 236037 220886 533714 235546 253050 122587 1021043 659152 160630 398654 132986 589058 217971 216641 233024 63788 122896 322588 108273 168433 379779 81777 366738 81083 441861 122871 480114 422092 276868 70101 163251 63862 199433 147986 290180 147383 296440 447887 339857 217915 75941 369627 366245 146561 443271 450791 202095 173610 246800 382231 345433 290180 71240 146357 293771 787795 122074 242460 286488 217549 84822 51962 64482 433912 130147 162134 323022 451829 98933 507503 144103 79532 120918 250859 103931 239995 434233 229513 313698 454450 726753 150940 685293 404361 286236 232448 145782 1075783 661584 279951 191879 130890 130967 119771 293847 241240 121901 260947 99609 293703 291098 494509 608161 379373 177719 373268 480954 161966 369810 590108 198831 150342 321015 290180 303695 464176 168421 339806 132497 271360 178067 749367 500340 237456 245058 235089 317687 113201 186730 174001 116825 294508 151898 243616 493769 193044 247340 490012 351744 234033 711753 278553 514518 127120 KYNURENIC ACID (M+H)+ Kynurenic acid 57004 41197 36449 22210 67304 35882 73904 100964 110632 96168 103635 67087 62783 128927 65994 96224 19384 76121 65812 61007 43680 18121 55751 37587 27018 42042 62606 16838 99409 25833 180945 48796 36932 52386 15423 73441 36864 65317 36781 68358 68008 67313 97181 48565 52051 163733 35268 45089 32156 1955306 57546 27357 35859 41193 110454 134220 51172 54306 30268 45680 68853 67610 74665 49661 41652 240721 53128 23018 38957 55226 51899 1758691 37536 109700 53077 70939 83983 55783 39463 75770 56942 156989 34644 999007 86975 42390 2406942 27371 51699 200566 63517 86686 54317 40094 35779 63351 124221 92662 82143 36811 53467 75766 96082 64353 61337 43423 36556 56274 53135 32800 41126 58870 62347 90092 84434 21339 19005 66685 49415 97856 72120 39986 150863 40595 81744 102536 44904 40064 56576 KYNURENINE (M+H)+ Kynurenine 483349 717379 501352 477042 669095 376721 632638 1281517 1015502 1167600 1399689 645819 552575 959266 1200928 869199 939414 515217 798179 785681 958168 1171870 878383 419563 492260 398878 416146 382096 645947 605416 479502 395713 993031 484401 853325 612166 658300 433929 584779 262891 510191 439334 561712 428159 682168 613998 871372 457225 793835 1071271 742622 725592 448391 892929 889466 507471 605962 985204 802304 504621 370481 531822 534505 677119 563750 623231 1169676 350689 360167 402259 416455 462175 763801 695837 516317 372230 663224 1148734 511763 580039 1162428 396272 676630 666411 576435 616426 430766 1510382 614711 741769 531429 570061 739403 936996 805792 793412 691717 527911 901921 703630 1512764 398151 506545 572096 686153 1934687 301299 535856 1041639 681986 516799 391801 413428 326994 656153 455036 816091 465538 688954 551243 686678 740536 720944 603484 724303 1296721 529120 599380 893982 722991 618351 605661 654661 658503 819857 640553 531367 832945 464152 646043 721590 1257900 675216 419044 1001943 587857 806429 1587216 709321 557082 475781 691499 KYNURENINE (M+NA)+ Kynurenine 17996 22509 12853 16615 17141 36214 45089 33818 31985 10623 25142 10508 20285 25198 25085 19176 23611 15543 14373 8548 13358 30631 16408 24475 24374 21671 14482 22916 13425 17019 24234 12662 9118 14625 10343 10562 9521 12161 13031 19591 21807 15163 19066 13175 14639 19023 14377 20136 25046 24358 11544 30864 26062 28568 21653 21309 18576 13078 21009 14191 3034 18848 16628 7120 10995 18039 18639 21020 21733 25263 25081 20455 35301 16359 16225 12005 20285 16540 18632 18955 21294 43049 26180 16916 20445 22894 5992 4922 L-ARGININE (M+H)+ Arginine 2719 13154 3136 6656 2972 11791 2107 3944 6052 2104 2515 2975 5402 4536 3835 18253 7021 8285 2368 7573 5455 8125 2702 4513 6121 3455 4579 4923 2448 7166 9407 2420 8253 3486 7600 3196 14938 4742 7356 8643 5250 7004 3489 8928 4228 2434 3961 5775 2193 4264 9393 6651 9427 3256 6584 7161 3597 8797 2200 7500 2725 12381 6095 8836 9736 12034 5054 13173 7038 5109 4728 6696 7799 7409 7795 15435 5532 6553 7753 11078 6825 7112 4334 5483 3466 6360 5577 11555 5485 4280 5831 7029 7877 5037 2411 4881 10843 14830 8185 6550 7243 5321 3825 7572 6111 11903 10524 6037 3989 5937 4346 5431 2729 6956 6541 6881 4245 9910 4921 8931 8450 4744 5598 18121 5037 9347 5265 6350 9764 5893 4499 1875 3663 5183 4585 6850 L-ARGININE (M+NA)+ Arginine 5766 8567 1894 2513 6285 6444 4629 3781 5330 4449 3559 4465 5022 5522 5828 9278 6806 5264 3822 5330 6225 4832 4324 3603 5453 5034 3893 3548 3212 9421 9573 3165 4383 2532 4830 7360 5935 11004 5934 6512 6085 6272 3447 3663 6729 5843 3857 4471 3699 4707 6466 5335 4886 9278 7207 4165 6093 8664 3462 3024 3892 6878 3890 4394 6899 9674 5773 10330 6165 3531 1333 4338 7158 5645 4943 4881 4550 3473 6469 6327 6620 5283 4001 6253 4410 3391 3395 4269 4185 3853 6752 9432 5392 4274 8472 8272 4833 4742 3236 1950 6107 6884 6986 6351 6863 4576 4137 4334 3902 5956 2296 7714 5831 5713 5741 4208 7636 6965 4128 5892 6661 6260 4784 4738 7587 6981 5256 4256 11347 6127 5605 7079 4709 7735 3510 6051 5560 5488 2053 3677 6295 7629 LAUROYLCARNITINE (M+H)+ CAR 12:0 44837 10998 16157 19309 16679 18270 71627 9597 75786 20688 44789 34221 48308 11618 5977 35500 48005 8782 18045 5386 35539 17454 37161 28224 57928 37175 16545 7390 11026 5643 12781 8582 24120 20953 2282 33193 1088 12265 130029 120030 18112 243327 34161 6387 36057 47814 89218 151411 134434 47607 111000 11076 20591 7767 8792 19199 148597 26410 17771 31460 4761 73386 34814 16733 63222 12067 33429 24235 45076 89359 28926 34063 8963 37958 58173 11179 15011 15102 36432 26942 27607 37690 124109 10794 20708 25555 79170 260701 30278 20501 8610 22957 36925 12609 48023 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ Tryptophan 4007492 3659673 4407172 3698937 3074139 3554639 4475116 3734099 4119533 3498623 3735055 3820532 3894518 4154167 3487995 3716126 3740521 3744670 4066365 3656377 3683224 4047950 3662880 3866758 4074033 4135341 4153044 3008103 3849347 4144362 3916445 3794880 3811353 3797348 3963763 3783020 3699196 4070716 3672338 2448958 4044013 3952560 3564477 3811675 3384473 3991226 3575295 3817936 3888727 3842943 4179705 4071486 3740267 3574795 3698743 3861723 4126554 3993623 3962315 3910954 3923372 3745542 3749154 3773652 4220727 4055622 3865946 4196171 3613094 4337631 3784325 4019951 3550477 3703122 3789769 4105770 4086659 3924526 3849658 3852046 4204599 4061935 3730394 4073165 3840743 4207091 4195449 3974425 3926962 3826451 3899015 4022285 3500535 3755233 3820747 3553949 3773597 3512882 3931216 3933504 4200811 3821729 3800806 3980279 3754599 3866075 3908891 3832900 3367964 4013204 3500764 3891338 3911070 4152177 3763665 4488022 3655045 4146991 4084462 3840649 3621802 3964753 3834843 3942009 3959429 3602330 3651112 3650829 3572294 3759966 3684221 3949026 3789656 4042265 3637588 3805089 3960857 3908231 4122642 3949269 3901240 3694848 3622229 4185786 3707563 3853641 3530486 3806001 3806416 4152733 3545652 4041437 LYSINE (M+H)+ Lysine 25541 40100 19948 32434 28373 26654 20515 30126 22801 29486 24293 29820 26549 28303 30304 49203 41632 25557 29765 24083 35381 37496 25863 23072 25230 23307 22961 28046 31813 21525 24116 31499 31752 26218 37895 25950 21127 23423 33125 27257 31009 29339 39923 26542 51321 19022 42084 22892 29108 48707 24362 21811 27548 28853 31197 27250 47671 23048 28380 27265 23710 34465 20299 25027 28184 31072 23676 26785 33400 20146 24725 42158 42142 31613 31528 36912 47180 25781 20807 27650 25200 29765 28662 25652 34089 60231 20231 19451 29979 24975 31155 29597 35340 47001 20838 38883 35547 37353 18880 21180 39173 31313 35324 35462 21801 28336 29558 37432 44145 35317 27778 22355 32588 26438 31243 23180 39289 27017 27798 37365 35691 25545 24312 23671 36125 41514 29466 32347 36166 30935 36349 29579 29742 41248 49098 42104 24851 41831 32678 37694 29656 38765 35687 29604 30025 28259 30266 36727 25028 20392 22585 27972 METHIONINE (M+H)+ Methionine 1728740 3754133 1784820 2765764 1687880 2275272 1486477 1776632 1700272 2717581 1406847 2915119 2188782 2607058 2094703 4775728 4006012 1463675 1842263 2148863 2298683 2247557 2113831 2838164 2103880 2969854 2756231 2305791 2655507 1704897 2712275 2501632 3124775 1537092 2896122 1841221 2856218 2714360 2363823 2714360 2193213 3451057 3451886 2573022 3615582 2310164 3158573 2143735 2841915 2386369 1774296 1596984 1684148 3736618 2404872 2184875 3625045 2152869 2789830 2933708 2223629 3142056 2087266 2608956 2546708 2389019 2155463 2312350 4480463 3337105 2649953 2385283 3333976 2894433 2169967 3133856 3297937 2963045 2124668 3220559 2112082 1959955 2817683 2630956 2920406 3328310 2116546 1158346 2226104 2955963 3379538 1520310 2062782 2599144 1735815 5587802 3245625 5046972 1974808 2353307 2779338 2757347 3023113 3696405 1931330 1548096 2762268 2896953 4987947 2761364 3255754 1841635 3606333 1347400 2548325 1405388 4196985 1551379 2319760 3075374 3627496 2300489 2074115 2476682 2945258 2471995 3022273 2456813 3832463 3036321 2170039 2240047 3543978 3401123 4303601 3324688 2213044 4149465 2714360 3782674 2788579 2473908 4808214 2338776 2241819 2931040 2658699 2801030 1718584 2126874 3277031 3060066 METHYL BETA-D-GALACTOSIDE (M+NA)+ Methyl beta-D-galactoside 15588 16638 11420 18844 18576 12346 22114 44909 70010 4620 20413 16040 4159 22441 48308 10297 30998 10080 9218 16998 26819 16114 6241 22535 23714 24836 21557 12487 7086 19423 11627 14720 10505 31363 16218 6314 23342 27250 31766 6628 73189 18268 8651 26776 15498 56239 12793 56212 15927 8715 82270 4162 11223 7114 6135 31992 115083 8252 68775 17947 20434 27743 87302 17633 18730 25504 12093 36486 52259 18195 5701 24726 6621 11756 32073 10682 13538 47216 24788 21771 12433 13939 16336 9558 41753 16262 53368 93636 2762 33494 24207 41482 18558 23904 15205 N-ACETYL-DL-SERINE (M+H)+[-H2O] N-Acetylserine 249315 251217 248055 220669 295799 444529 365905 238678 228953 239696 241016 440476 472734 226087 187822 305059 318862 451816 279134 367678 332887 120014 292002 213224 256223 274629 318411 221164 176575 361013 367263 399411 343004 333671 271972 281010 293907 276851 220626 255115 284874 226243 286157 240475 113100 190167 188827 218222 208135 333004 308309 340168 215349 205444 175497 251087 56895 439094 109353 241330 305139 201086 269752 228822 425780 278808 223448 180479 323728 227321 345885 222905 203425 219393 293402 275245 282898 314053 308156 169837 517360 195630 213421 299374 300108 433941 291092 385892 190833 326665 261627 270273 396515 325628 278808 298025 219829 145542 252512 256998 253091 289145 355211 272981 221321 367272 221092 319379 185478 269864 227918 275777 282533 294545 302396 346812 281682 361368 477525 343630 280191 231717 344197 114626 333396 314059 240793 365121 253598 284257 327200 226683 237010 276301 206824 379443 471836 346694 175266 291524 263524 113525 171719 413753 33505 271703 268952 315387 194722 409161 194098 N-ACETYL-L-ALANINE (M+NA)+ N-Acetylalanine 14109 54889 35117 32470 6492 74515 18927 86695 25534 83012 27249 4993 4376 13949 31579 21109 57488 10925 17315 1074763 10256 49799 4279 278359 352681 75756 48339 5220 4446 22639 13656 NICOTINAMIDE (M+H)+ Niacinamide 28409 44286 54465 151162 31100 23798 35901 46699 28980 56264 45641 75585 35569 57858 25656 150515 279773 56315 42732 30740 40386 43595 44507 26252 34996 25585 105084 31686 41919 55727 24530 28040 27766 24224 46393 24774 58767 27451 56732 43595 33418 51787 29481 50394 45255 40204 23725 427659 101336 30178 67256 19640 43584 53416 16427 816794 40551 25678 39431 104771 42097 8649 42779 OCTENOYLCARNITINE (*) M+ CAR 8:1 291354 222519 292735 328869 135868 39757 86161 162820 107743 24072 369844 220034 71442 292814 173340 232442 142759 50801 52990 89649 224924 145626 80801 141849 124458 273210 77815 118489 352596 179586 384293 208320 826910 154642 1800696 467080 418071 86759 102500 229815 294225 226605 90411 227507 81972 187674 855995 5533 109900 132632 37555 266416 888280 196962 906395 76105 1728563 142495 61960 87333 218780 191123 81292 114767 193221 181560 198911 78606 30518 68046 205801 305270 256325 413407 112451 68118 1285643 162661 91862 130841 230162 134145 194848 447038 42778 220617 1375289 755019 148741 221090 184269 369546 112496 243267 344215 493700 989765 688748 101133 287461 65972 228089 231057 220502 1312746 226084 142356 64146 598971 51832 343637 289793 977125 338684 62720 357043 92511 426990 192830 112230 37863 162180 237149 473463 51889 150398 209168 422679 472539 164273 85017 287347 38691 210292 22228 328754 191311 228612 132448 125180 481728 557486 311485 158886 261524 361166 240560 75348 203740 OLEIC ACID (M+H)+ Oleic acid 6454 5098 16133 31297 11242 12410 22619 19553 8579 9288 9044 25017 20836 25394 17611 13568 20161 18458 14003 21794 15287 21093 18495 12544 5405 24931 9390 11244 9652 15515 18767 17940 8954 8520 12681 23907 10711 14751 14991 22700 15489 11600 10522 20269 35426 21795 18508 14913 19025 24965 10974 15822 12778 8096 9735 8334 24226 10546 33165 12309 8401 9047 13439 18185 18853 10690 10371 14255 15490 13505 21565 12764 20388 9101 10072 10813 15569 16370 20717 14160 23136 12614 7613 9387 5840 10518 21528 21772 12671 14902 14504 7782 OLEIC ACID (M+NA)+ Oleic acid 50850 45214 68819 59821 36970 47697 34997 15062 64441 49205 31601 49738 52967 41797 42056 15819 50889 61979 68180 24147 42109 55457 64665 64148 61122 42272 39202 47555 25412 50806 42933 78145 89879 47387 71474 45411 11357 58410 30624 79523 56760 54589 6215 38511 43691 62615 39802 39828 30171 49549 49076 39044 34311 40981 35414 27906 70512 44852 60516 37588 50761 69409 32526 45339 41474 70057 48302 55471 24167 37807 55452 50909 36602 54979 40055 24920 28414 47752 42228 56928 58907 79255 58920 64306 48950 53750 9256 19740 57286 49935 45984 56273 42144 45747 41693 25705 58785 46100 81616 52814 60423 27507 39140 58033 92662 48719 35238 72623 50016 64356 49791 72393 56463 41913 17797 39798 76806 47408 44236 40781 39720 51324 59023 29898 33563 34221 16316 40745 71536 38173 10220 23595 50220 42521 67292 41379 32133 15494 37728 46477 51740 68202 56110 57246 37050 43708 50235 29787 62897 OLEOYL-GLYCEROL (M+H)+ MG 18:1 4976 5492 10838 6729 29619 4717 22250 7544 12307 3948 9177 16396 20802 6405 32720 2888 7420 11246 10551 9749 4666 42152 12673 12806 11136 12351 14496 29181 10929 6933 8723 9713 4844 11444 16626 11796 7947 27874 7995 4176 16004 13772 22447 11643 53679 10879 13681 3856 11330 12503 7079 7223 24252 10639 6568 4523 16974 8671 9033 7821 6310 4897 12562 16513 13364 14620 9835 9610 27766 11258 10528 34475 9671 7774 10504 20116 7892 9604 48028 6717 9524 23035 6698 21504 4768 8671 OLEOYL-GLYCEROL (M+NA)+ MG 18:1 109531 55367 68112 49220 133062 128167 111470 101296 203047 343642 364581 158780 142681 68743 428523 76007 105662 222267 455400 84383 161404 138315 100859 52475 140679 153496 49193 117870 84824 123957 131767 142314 224128 239232 108774 421110 19320 138833 88009 72411 133874 57478 65110 152932 66017 42383 417564 109959 105629 778834 193478 74831 128851 145025 246957 74877 89969 69792 127051 82957 130187 123403 35639 90027 113256 99969 158926 156336 204286 169173 98532 468703 98234 57883 32138 84363 128840 166605 57404 57709 184557 178290 142764 199573 179075 971194 111958 112926 27938 104978 44204 1173218 85495 187478 39157 85189 43141 319775 161404 93013 109014 89288 93184 71264 85867 145272 73855 70872 81190 136402 84193 74466 184726 172676 139755 92454 78082 243390 204756 166955 90293 79989 364088 145625 125260 383557 105112 89081 133696 180221 104642 109173 155300 44737 52794 218802 76446 252909 573264 27972 101097 187586 31289 224769 104859 222055 219962 359322 196704 106983 72815 103608 ORNITHINE (M+H)+ Ornithine 10462 14476 9140 13979 13941 11281 17850 17224 12019 14444 6894 13351 15042 19922 9453 25110 25531 13890 17592 17096 18610 16508 13371 12403 14535 18851 4889 10831 13744 12507 12203 12855 11894 14890 12934 14836 10374 12242 11579 13661 14530 13042 12517 13627 21193 7863 20984 12777 15034 16859 11816 12778 9416 17014 15100 14419 18469 13645 13907 10522 9832 12425 7671 10835 10086 12071 15788 11686 16958 12086 16759 16358 17470 12672 13318 11511 16908 12709 7975 16842 16580 10174 11506 16249 13649 28276 15201 16899 14042 12968 17917 10048 27314 19665 12378 25885 21905 12392 13874 12123 17174 10137 17271 18244 8701 18690 8992 17313 23352 15404 14841 15367 20154 16454 15278 14904 16630 14530 13038 15213 14681 11887 15397 12805 16676 26926 15750 15082 26672 14547 18348 11433 22949 20248 16050 19229 19454 21933 17944 9957 12672 14554 21114 8881 11600 14923 19553 21736 14702 13295 10758 15157 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ p-Acetamidophenylglucuronide 6828 346176 843144 734508 1173 63902 334491 733 39902 866166 13383 2424 61663 1587506 23697 3942 216792 455913 188545 183052 19940 107743 100459 396581 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ p-Acetamidophenylglucuronide 11985 1294 24406 45418 617772 1207583 1239676 16575 176384 6142 7091 771176 7668 14811 3548 173499 1156067 64365 28442 1088 171127 8809 2465603 124034 33595 386571 802937 445357 466783 104062 1328 200582 195910 726657 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ p-Acetamidophenylglucuronide 37332 5150 86924 179698 1519709 2352205 1313373 66065 533345 22633 20355 858440 33851 61600 10947 2200 521832 2509256 235346 68269 3783 648403 26614 1633572 177735 157478 977857 881379 1217726 1016015 363766 5558 803334 709325 1250493 PANTOTHENIC ACID (M+H)+ Pantothenic acid 46437 44822 42490 58058 32368 59450 85496 49592 126686 121215 424685 84868 46176 143578 245173 39789 36156 118309 62697 65665 80209 152052 49050 25341 72213 53832 101670 97803 68738 81184 58858 41153 48470 89265 34788 77238 36912 28777 109796 21418 35240 33783 62671 80258 95700 46016 134110 39715 55344 272371 73799 72548 66738 48453 153695 48783 40838 803451 53812 35927 27353 40686 45630 50865 32738 63752 85720 94670 97700 31844 35280 27946 258781 34745 64256 64426 72422 157246 47028 42726 66283 69205 37266 41744 72544 54070 44772 539005 62865 40280 31250 198811 148186 33852 94518 45345 34518 40282 135196 42806 166018 123598 102876 42305 27028 461973 104220 84398 23658 66368 275866 52019 62026 85277 63143 64178 81901 51402 114767 153902 64378 68868 137907 181892 45948 69289 288193 47240 38051 60079 87831 37484 52918 60978 78860 101770 54297 91204 91768 49526 57788 67300 104405 73165 155545 51666 53592 48756 169357 51415 54739 26346 PANTOTHENIC ACID (M+NA)+ Pantothenic acid 25855 20678 24712 33786 5499 32648 49847 33391 73109 68312 302032 59643 33570 97227 126337 49705 22927 74976 34272 39984 58963 103429 26110 15487 36622 33122 63307 68902 43237 38747 32876 26043 23871 61063 40763 21330 14629 53626 11818 21571 18563 37026 40931 55465 27616 91920 22488 28880 190043 42923 41530 42927 39851 94561 25240 27124 32327 33619 17106 16662 22267 23930 26161 32782 41289 57742 59768 46301 14934 17781 16869 143078 18514 36004 32645 38274 110313 25616 30224 45504 43344 20566 22975 37725 29069 30197 40930 22525 19839 151776 79253 31998 61254 25601 18194 25680 60710 37755 85454 71812 64456 22695 14103 50994 52917 51739 15622 39224 181594 30731 33668 54019 39901 49305 38959 68090 90633 30989 39774 87253 127900 25026 40255 158464 23653 21932 33628 51043 20949 27374 35612 46555 64946 33627 60138 46128 25782 31055 43349 71197 48843 99235 28669 30691 34217 99122 29871 33416 17872 PHENYLALANINE (M+H)+ Phenylalanine 363268 245306 86946 73324 130396 117733 58666 61786 95625 1538141 175438 274591 135110 108890 340799 125001 70781 177382 423912 136041 35877 279109 77832 207599 375467 173530 153826 58185 635416 53225 90991 270027 197285 202388 239330 203479 122723 194988 261332 148975 102618 264469 295353 288157 146777 233177 128906 201846 110914 296354 115238 289915 183582 204772 219942 127820 147373 749087 162027 129570 317856 425461 153940 285178 157711 222742 182583 142967 105788 281776 178502 100517 152242 216122 310588 128804 188955 133974 118786 207647 122700 86348 107700 221652 107437 598807 163221 62355 77415 1500175 113988 90962 114168 175699 146871 289401 61116 183837 65907 140503 237044 85524 81435 81385 193059 252577 205290 99635 211669 52887 155713 259678 311346 326829 762762 398561 127664 72165 125598 175177 69311 107530 99077 44514 70288 92233 50578 421102 349508 150764 126379 57629 206584 374040 115471 162884 130602 57249 149830 142849 119502 475225 115536 150551 165582 105125 259374 114512 63592 227251 PIPECOLIC ACID (M+H)+ Pipecolic acid 563335 660915 611920 561017 529600 758406 634010 593230 632690 1046622 390832 461045 725215 1209488 414875 797025 589423 759962 246956 456661 371629 1055968 511885 370584 549560 469652 836073 336058 783915 415073 436410 323445 340819 328315 426201 392715 774509 434413 588062 853227 603162 464562 883152 571193 702230 602922 685009 708480 454541 660915 1414939 754213 527697 328288 231830 669879 2686747 191050 649057 625667 465825 674073 930592 625386 845743 880568 672045 235480 1238719 428737 587024 662192 665432 903707 561821 704651 857626 1008879 625715 258871 579606 1100124 462572 633403 707432 111763 708123 684907 662983 296723 606120 753265 649944 738830 855808 624959 317221 344120 392296 596340 647482 340942 361472 571893 790912 707633 738967 665709 568993 759500 647436 825360 577640 495716 712212 589366 821157 453970 1049339 880084 1968068 1156744 915239 667946 919637 498952 775860 718201 873133 787726 732772 580648 514248 629502 718620 850118 450592 656593 880784 225675 174059 511350 436995 660915 636926 742375 468211 643597 PROLINE (M+H)+ Proline 2081051 3600937 1075470 1405995 4917953 2755237 1723522 617418 1526728 739244 5295112 1314942 1910956 2201285 1806627 2282390 1916320 1726240 1419339 1799388 1450659 2366279 1095780 2246307 1014580 2337376 1384512 1257861 1278156 887799 886927 2728108 1635243 2558474 208580 1590963 2078198 1461684 1302656 1207340 1451141 2729779 2431934 2069657 2583135 2512755 1727327 1359943 1753486 1192926 2297703 4280951 870930 59464 1061700 1075821 1349828 1400033 1687692 1024056 2821864 1337434 1436419 293288 1567657 731576 683031 1225649 1633590 1226010 1561237 1622851 1357161 1253813 2127502 1228729 1712816 3363354 2112298 853520 2478437 1334549 1961593 1890405 1378452 1149687 1622427 3499017 1151540 1501064 1710773 1704959 1555003 PROPIONYLCARNITINE (*) (M+H)+ CAR 3:0 422166 613278 250216 362711 160996 118341 287905 59291 100764 112204 72906 149287 452094 366183 390047 105654 422924 171899 106974 159574 46622 190821 609469 77410 96584 222611 199608 495630 128095 269867 416579 98734 213054 647735 97766 271727 94585 118655 526951 315947 257666 254862 69657 33012 120967 144074 196691 221501 244294 57752 233081 237144 67528 39440 163897 199235 295883 269595 97635 559986 194480 411839 261619 154933 680433 545369 616519 305087 107868 119396 121332 161970 115451 165521 336946 137346 129951 533162 106094 160070 400447 48439 132961 96814 88717 260199 77860 412545 292590 85042 103971 224707 122480 472911 321362 255566 119533 234973 116272 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ S-Adenosylhomocysteine 13644 6786 15332 9273 12083 11689 27579 26932 12858 18790 20945 11612 4451 5228 13331 11906 10155 18916 5433 24379 14555 3262 15365 14732 6677 8116 18732 5989 5144 6553 4151 7754 4680 7204 12520 16929 7763 16584 39072 28908 14650 14660 11968 24268 6983 12442 4142 48815 10653 5844 3769 30187 9380 14203 10797 2095 4393 6964 9160 9185 22818 10618 10332 9577 4431 9379 12220 4743 3804 11980 16086 18579 10008 9597 9133 6842 17102 5221 4797 8892 2740 6809 19772 43186 16098 6135 9014 76166 4839 3789 5250 35837 16531 23992 7948 36267 25281 9327 8923 9316 11314 5662 13624 31338 20519 4487 6535 7332 15092 12599 5750 20670 19185 12520 12537 8270 5523 9443 7023 10482 4945 26622 19748 13797 9256 27408 30558 3894 3289 SERINE (M+H)+ Serine 2328 2971 2780 10795 9478 8695 3709 4423 3227 5451 7066 1252 1575 6130 9730 4926 4207 5700 7547 6601 1726 3751 1270 4348 5504 5253 10762 4839 11168 1655 7171 4841 6752 2580 8578 2947 3918 9445 8262 SEROTONIN (M+H)+ Serotonin 815629 687413 720560 850253 1605143 2337348 1254670 2156400 907203 135015 575124 376294 1104193 1364422 216501 1486900 180228 2793711 1334630 1278623 1595374 422841 683407 1618199 174694 2133494 1071396 167553 2562041 1564009 1501198 2096519 1098131 322237 895078 1099996 88909 176134 2447958 1386418 1796948 313302 1020611 631744 224849 134419 442145 2343339 1898145 957313 1992566 1162039 439248 881414 1867056 31393 1743472 1325007 371692 1669190 1529447 995959 2373473 785145 797699 1118155 62140 1333892 1459194 1960036 3075404 890690 687242 87541 573918 1109454 1285024 1154442 1432279 1206496 1575552 919180 2581096 203346 1026759 803120 366899 1357055 2172365 2111411 SEROTONIN (M+NA)+ Serotonin 37114 115892 74314 102624 83829 228782 275044 60447 239544 217707 114356 22141 83422 67982 208003 151075 121626 32913 46323 16779 66017 162057 53525 60798 168584 173330 86408 1027 170025 48011 237311 105434 43827 233718 20825 92143 222091 94387 177737 229405 144961 203158 171642 167686 51051 125561 128224 15988 26709 274238 2117 13720 151616 196599 42720 25719 118708 61896 59512 86636 21345 110252 209222 1898 220169 99875 40219 209698 139013 45112 118994 167158 40258 47425 121427 173666 86902 85466 265519 185847 72051 229304 79969 46664 59437 122575 132388 9505 153750 137955 177197 270503 85787 72053 15290 65097 12517 93402 89300 127518 129477 107102 159978 92021 142042 29961 1292 77325 178063 50005 21903 158993 85316 47019 177561 216919 168285 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ sn-Glycero-3-phosphocholine 197443 371889 240857 214656 14986 384184 419912 230591 224537 345732 179871 389324 459502 278195 171770 467346 376219 537503 427199 344556 270930 156761 640079 677468 423377 554613 463483 290506 108838 889376 186020 267362 124988 559213 77900 380339 700367 530427 764884 397963 309638 520252 719696 264917 108873 181193 370034 182955 166168 288600 277175 344304 224575 384515 337087 359252 561125 316794 703065 433544 394875 397517 583588 621444 258273 451211 369193 950646 713808 659700 635706 402951 90607 92054 488228 673702 283708 899510 664938 268058 302387 452207 325732 754344 269968 112620 893957 543842 392726 882992 425041 638986 440309 210594 181405 428829 319503 516522 365642 425041 221290 560019 348692 230670 390888 247695 314529 297243 357169 182045 536408 216757 601769 165473 531029 408144 469867 312796 362606 350557 716110 532841 444822 164313 167107 290528 483968 390027 659633 764742 560221 562409 366601 755516 513152 757863 627070 282159 203167 854718 262746 479685 468427 261679 656292 SPERMIDINE (M+H)+ Spermidine 14526 19451 17420 6694 20787 34118 29386 33145 21090 20692 20008 56844 24713 208954 6655 20321 14656 31339 34800 29868 23930 28543 17455 15541 24012 41864 20669 16491 53237 13041 26969 20092 16281 11703 17297 8809 27177 37587 15280 8622 7797 10905 30831 9505 17740 32046 18362 17803 20408 20743 13910 61941 198568 16603 71016 24654 12294 20578 13256 47292 31175 24236 18825 24840 14649 32993 36944 17227 15931 38512 46243 9717 14795 37194 55990 13866 13817 25209 18409 42275 16285 28581 39045 68822 22278 7936 33045 11669 9201 13933 19561 38384 19203 10211 17853 15603 20735 21524 42656 17343 16344 9082 4695 12908 8101 11065 26795 33284 21986 45462 14905 24161 38402 65685 17381 40499 14836 24596 14703 17552 55903 18760 48868 40208 19633 33015 20430 35601 26115 47004 32338 48140 39822 28627 54829 28340 13711 29538 38510 19238 12869 12528 47170 13246 41650 43709 29430 24762 11243 SPERMINE (M+H)+ Spermine 5082 18968 7560 20985 14749 8269 8402 6040 5216 38849 15117 138890 9958 6144 7735 8267 16242 5632 27444 11618 5150 10249 11258 8228 9140 25997 6704 7504 7925 5928 5328 9518 10110 6949 12984 8507 4122 4401 6677 7742 9348 10623 6549 12907 9967 7491 24497 247593 180603 8358 5408 11676 12014 21379 7120 10116 47785 10508 34251 60265 8593 4017 10366 21352 67645 43869 4522 13239 10543 31549 9777 4985 8053 34404 18735 10758 9303 21870 8239 11283 15099 9190 10623 8423 3809 6985 2880 19773 6459 8533 4750 6398 9090 6369 15012 7559 5434 23494 47962 8132 11152 37764 17486 9786 34784 8578 35118 10633 4996 10454 7816 90166 6199 9600 7975 11720 9774 26150 14433 4753 5348 5863 5737 5798 48745 10228 9516 15864 11660 13563 STEAROYLCARNITINE (*) (M+H)+ CAR 18:0 72191 25832 103510 106509 404303 59935 75214 90571 88174 68902 158665 114963 86893 122526 53286 73852 101292 50683 80162 121071 83147 53050 33570 35289 92313 91045 57884 120116 64431 46430 87289 78292 75344 78910 32039 122850 27395 96842 50890 65465 84060 52602 46946 96703 32687 56251 101742 147758 93133 96416 56677 106887 48638 62760 99593 145408 65769 155685 83567 71055 166278 87771 134154 73775 61992 76710 84427 68374 68918 64627 62564 78071 63182 58794 80675 62760 71865 40709 62094 59613 57328 97811 42698 87038 70623 76296 98684 56360 49154 178547 61078 51576 55836 75012 40168 76185 65542 56245 74315 71771 15668 79534 52455 72267 60850 79448 26437 70726 42379 66370 53319 69784 90219 84719 165686 94616 57411 172417 60021 104805 89395 49542 57529 110056 45306 75046 61177 82158 30458 74641 115288 83256 88339 57718 66998 70121 97539 50385 86872 70085 35682 31221 69147 48367 82574 54863 77840 67600 108103 57010 57278 SUCROSE (M+NA)+ Sucrose 2858 2251 1227 3343 5611 1382 2019 11594 8511 3698 10124 5669 22974 4541 3010 6363 4969 7475 34191 9583 3199 2083 2341 3329 1061 1762 2146 2120 4811 3232 1778 1038 2688 4955 5597 4682 16709 2420 11130 13676 19256 71769 1602 2447 3930 2369 6636 122015 4402 1337 1060 2079 3096 13502 1975 9637 11393 3549 6859 2098 4130 6857 3135 31755 795 4580 3663 14995 1805 1749 5304 14337 2591 3965 37196 3367 1611 41686 2732 18184 1438 7226 3787 1104 2538 8978 3741 7697 2503 1530 15735 1562 16706 2078 1077 4288 4903 1998 5900 6046 3668 1726 2529 9198 6437 1807 49069 3086 2032 5764 4901 2592 5307 18329 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ Taurochenodeoxycholic acid 14031 18584 57928 4322 5335 2243 5270 26526 32963 11217 5065 3260 12980 2609 4603 13613 51843 3460 2809 15930 1749 17501 27018 6787 1229 THEOBROMINE (M+H)+ Theobromine 667908 1176181 731318 228858 467212 214791 1613841 73562 668517 825589 175654 2060999 135745 2592728 89498 5058595 226631 146332 110102 86521 715252 590286 1835206 1113345 734304 7120914 205666 1836670 1204638 3503599 587689 1399102 277720 1111659 327188 347430 63948 339531 50026 237029 2136714 504776 18225 6341799 253084 1054816 85701 3799852 289183 771756 208151 929762 4134 771939 470263 690645 1350343 178332 132363 186908 353273 177537 1829647 855422 1047077 190908 1124146 428135 1308657 207131 494660 1306824 6323379 225609 2534595 714737 1360329 749187 697090 333020 858001 4201220 2024150 727172 1334626 39781 2497717 147234 1652556 1258059 1260047 498235 476015 191349 66527 4576842 3065288 3463702 266733 571050 221516 18639 576834 1003317 2445023 943092 373742 554870 88824 288422 187510 432112 406843 24846 1523978 1605089 491904 291575 683706 2517359 1231257 3190773 1231623 885818 108588 61327 136434 206525 127651 1767332 600545 76022 2127317 532817 1923187 39383 147740 468845 1360328 188611 71357 915406 290346 THEOPHYLLINE (M+H)+ Theophylline 5162569 5076042 178731 838528 3190841 1746382 2232010 106605 4431336 7053222 546100 525458 791600 6036802 362387 632105 2550002 296075 496001 5104 3019918 1619070 1695190 614527 3283505 1559367 236688 536385 5590388 578151 89191 2620135 540252 3198421 220123 1642855 182525 113480 260918 561773 3501129 1440916 533941 4070796 10917400 3005267 595273 11470 5278106 13611 1360105 1158577 888013 1032384 1094437 1194485 604642 11387383 1297005 111512 56347 2791624 167663 4190 212670 340311 1986167 3302814 211248 358358 4664759 4721279 79299 6324180 444703 2946701 290959 3096822 5955575 212763 5262585 1064702 5772822 7677799 331447 1064078 542674 15230 950248 474715 4194987 10350 2145547 2591127 137256 2580841 13490 2159596 1233897 200573 1346659 264566 3516292 709184 1439602 1007041 31252 1346068 226595 3661992 8359720 723474 1637115 3366472 427580 2406257 647714 753188 2811412 8229 304076 125708 614551 2251173 196120 5252151 1024396 4822704 89584 554299 876241 11326648 1635722 726280 675622 1146171 THEOPHYLLINE (M+NA)+ Theophylline 18805 16862 24308 19882 10819 72084 6688 7732 106912 202877 20646 32781 15496 12078 9907 14216 22077 8232 6873 15518 33082 10996 5460 8959 5889 32123 1235 93883 20672 15138 30940 26024 40003 19133 24711 13377 1651 10495 2704 22009 69974 2422 10538 4773 41233 228785 49097 13243 55385 7233 26245 4451 8605 15885 8180 33444 33528 3897 25957 65074 9606 14268 4946 10755 20946 7274 9358 14587 11629 59143 10452 17071 36931 23790 4458 35477 27036 11639 5302 9938 34942 9160 138072 2887 18347 21656 7192 24291 3795 3754 5966 28782 102529 16068 9102 17455 6338 12875 14340 26561 8476 41535 52065 5128 32198 31270 4213 31343 10277 2895 13323 21606 8082 25093 26158 5223 61572 40916 9092 34421 7566 10097 9475 16461 41110 4953 7100 20047 33647 106058 14954 2161 5012 54205 36111 3969 11478 22123 THREONINE (M+H)+[-H2O] Threonine 54012 17839 17787 31350 24526 16688 7625 14365 20268 19774 29125 32582 19618 21155 40721 25642 20262 5052 16512 8185 13832 29537 31664 12668 87411 9248 22972 23515 16166 42042 21654 18923 25911 17458 18536 23066 16445 12299 21510 27032 17561 19046 37516 28977 14451 18539 5850 37156 27261 14938 9000 19011 34197 25658 28900 52247 23209 28430 12032 25642 21595 23535 34572 14667 24234 11425 16179 45126 37159 31793 16615 19854 33279 30635 40263 26586 20652 6828 22322 26602 28049 34181 14676 36944 18506 30272 17452 13875 29232 31960 32463 86387 11323 43788 25042 27088 22217 13475 28486 33776 8726 20832 24807 10152 29930 13255 15547 23805 18701 8551 18776 9570 34177 39767 5576 8629 25559 43171 20963 28419 33953 32832 28431 21596 28565 33228 35363 31319 15679 21264 56553 53180 25029 34755 72749 13956 42104 33863 11459 45849 42921 17920 29990 29294 22924 15684 30305 25642 TRANS-3^-HYDROXYCOTININE (M+H)+ trans-3-Hydroxycotinine 64969 165433 91094 99599 87352 355449 62010 218042 80586 98380 28546 120082 282264 15526 215567 59760 250321 113249 96385 214921 47821 34784 241030 35392 269866 23183 409030 140983 159082 67304 126144 43172 180892 146990 11959 10814 195496 134686 192746 46027 129498 24181 31704 25741 199538 147154 91063 249165 77945 22522 60848 44150 7293 229280 70834 199164 289434 58631 274326 340968 175639 5052 1781 110042 215414 52967 203101 107557 228852 130250 35505 3493 58051 102453 139259 159237 47220 133832 244391 97454 82416 29063 150507 36962 29494 198525 282561 73355 TRYPTOPHAN (M+H)+ Tryptophan 18722440 25509631 17874947 24132996 18120688 22783066 17358679 21174424 20267482 22807387 20758368 20898662 18730190 21985986 25682868 25877373 27922780 25049768 20812713 24543187 22488208 19487275 24290095 20813558 19168910 19601214 21502316 12632110 21911878 20095047 19286739 21199440 23152739 21317729 20245392 20546452 24618617 18549065 23367909 14833929 20766923 20110510 30014291 21042530 26875262 18913603 24507120 19510623 21790312 24535004 17964227 18861878 23315099 23353392 23142158 19927999 20955963 12877356 19038971 21949168 20256512 23340582 18304630 24133332 19810661 21874639 27315288 17431129 25070625 15850104 23003251 18593924 25201841 21973553 21135099 18006176 23921533 21024975 21245034 24186806 20438192 18556869 23891480 19130770 19104550 21247750 18111248 12003293 20734966 21101302 24545253 16640566 22476308 23334836 23091477 29378175 23348115 26434009 18088245 19254038 13517495 16274360 22669014 21803271 23182832 14065621 20308980 25081044 29986362 14991229 22776918 19759181 17467098 16683684 24155491 12303342 25869589 19285010 19271273 20091770 25736815 22415678 21998495 19660303 18764872 20850390 21351657 21988911 25467145 21693756 25952107 23505092 23869412 21396136 27529966 25332500 18374435 25161068 18949761 23060731 22442005 25323029 24922796 19269266 17472274 19690086 26625215 20471315 21614811 19426945 26060647 19091740 TRYPTOPHAN (M+NA)+ Tryptophan 413108 502405 406804 481492 378938 446451 389545 430496 406159 422619 413452 458950 429403 449688 461632 486940 519287 490393 413990 526228 422777 410383 477615 424817 401859 406110 411363 129373 445886 406460 406879 430496 428100 408349 352897 423125 511069 415096 472190 316725 438141 439039 543420 437096 480631 408174 470132 416106 471213 483189 392266 414589 468464 458345 432694 432301 439965 78703 418318 457807 485052 479890 411475 474881 424537 448950 504150 404013 487689 322038 475434 410461 473749 421558 410041 359869 492306 397796 403083 449134 405295 418203 492301 373601 398085 454809 412653 69200 429445 430496 481667 293883 426793 474837 466870 561199 473474 534073 344736 367538 161873 378641 447045 419223 450151 86453 403651 471419 511803 167116 469741 421488 377808 373236 539135 237850 499211 439267 399656 397032 522129 474112 474640 426596 320166 400269 431655 432537 465228 424677 478098 476520 485602 426290 518589 511280 373761 495644 398316 488062 483512 503080 473266 397441 346252 397430 502841 383764 421101 425914 545636 423263 TYROSINE (M+H)+ Tyrosine 6791664 9888544 5031334 5632218 4957352 6924180 6368555 7107337 4814069 5536732 5121406 10067636 4513864 5866288 9547389 11979718 7745154 6681435 6299508 5729548 8579366 5722691 5947497 5459902 6891530 9141635 5979286 5302569 7151598 4203615 8383400 6184639 7929200 5849209 10542160 3765574 7329970 7168060 6498057 5048444 5641970 5302056 10383164 5758393 10375260 5566635 10512775 5445197 7070157 7696039 5737220 5868591 6711754 4574844 9395246 5154194 5559222 4065574 7314529 5237457 8292467 8202209 5445678 5519693 7150487 6897433 6971258 6985622 8681049 5349311 9847097 8618030 9913900 7303176 4509934 7387717 7453613 7623037 5866977 6408150 4574957 5570376 6442457 6715434 6093156 9194848 6054931 3317876 5572639 7700282 8315255 5635422 7077601 8249650 6795435 11450202 7978867 11409952 3968843 4492674 3627528 5751284 8350311 8124080 5301862 3060336 6541270 8547584 9996266 5915707 6946442 5472826 8579661 5138217 8037297 4053688 8494955 4824053 6250878 9364297 7521910 4784427 5455421 7356158 6964105 7616421 6033115 5519105 9844203 7831099 6132409 7108691 6697849 7024978 7439191 6690483 3632248 10209208 9029449 3395582 5875069 7466851 11749611 6199114 4687669 7391862 9156561 6369986 5918675 4799931 8653960 9946371 TYROSINE (M+NA)+ Tyrosine 322193 424200 159632 295190 252524 124076 210651 171917 498393 507433 112869 518662 250766 133879 404862 273000 123952 301473 98041 314885 161019 119423 162224 159133 301042 410729 149603 157127 133332 139869 393191 304389 330763 446097 274850 457924 168115 416210 172201 179595 262410 352033 224517 201484 172658 233853 183273 238927 265430 549599 372895 131401 318017 227227 226616 148590 215907 315859 492316 465040 266124 229666 320404 272465 276512 248825 290330 285413 478860 547184 457993 284570 175189 233707 209736 102472 115886 251406 187175 114878 147797 388912 132610 311905 325451 73707 473674 456426 457419 155133 302745 212740 601448 236957 194868 197820 160308 90065 160289 100670 178072 272465 156132 349506 179610 205683 318330 385977 302309 476430 214919 301554 248805 170969 344675 149803 329274 125441 175287 136617 300994 259434 176198 229473 267625 459206 324058 211644 246666 302859 273266 468986 157843 148369 133436 472773 212136 311612 179875 302733 188384 247690 226557 317680 288782 311025 296693 165437 335576 URIC ACID (M+H)+ Uric acid 2130525 1780851 1907999 994403 2667754 3582551 1956109 1580857 965635 907516 2379307 2382963 2466177 1869060 2339684 1879791 2820462 1627804 2311179 1514173 1648689 1858689 1024070 1355803 1626322 1264755 1981643 1511702 1197798 1768793 1621735 1869914 2142005 1829187 1879779 1584953 1746162 1722695 1070312 1352171 1158312 1387029 1340419 1410810 5466034 1634772 1929818 1786610 1924106 3971816 1744812 3022914 2366528 1384148 1659246 1540160 1281674 1451950 1220062 1576145 1659338 2396342 1693632 2114614 2117837 2042215 1035765 1053648 1309761 1044172 981893 1922880 1288387 944836 1449921 1973088 1623861 1825920 2219986 1193565 1218331 2239468 1709519 1225862 1871943 1045550 1604311 2007726 1843014 1661326 2021179 1479342 1883378 1685069 1784421 1969120 2095185 1678599 1306952 1304474 1266245 1613517 1400243 1641649 1392192 1337519 1567285 2408135 1669152 2669031 1526208 1909628 1669625 4693357 1638469 1300598 2572843 1628249 1683001 3177507 1598250 2894020 1929043 2012773 1762665 1996626 2576152 1826468 2145784 1882345 1713474 1373861 1500149 1459256 1400867 2447135 1438865 1767958 1664637 1602076 1280743 1881289 2446617 1519152 1781866 2321411 2201847 2026724 1801108 1518846 URIC ACID (M+NA)+ Uric acid 106446 86124 84434 47614 90853 92240 93350 90214 52221 53197 129944 115678 115083 77296 128359 82210 144280 142833 43827 111522 25371 86031 80300 57688 48827 92724 41025 85077 52747 38428 83211 44970 130812 103617 76642 102002 106952 76001 69769 53014 37994 37142 73397 42486 49988 242235 79334 89280 50765 88628 272312 68011 108759 151403 89107 54509 67406 62410 80684 114563 77009 124921 77442 62910 129503 114722 87732 49849 59655 32500 115143 69320 92094 55913 56066 66272 99395 72198 33810 65598 111325 33336 32874 103788 94085 106315 88234 70041 58375 79135 106626 124876 156863 98403 97221 116422 87732 73062 141117 67237 30140 58816 43143 57855 38888 58950 51628 30895 98535 192628 71389 87732 46109 98591 120283 240233 83143 53417 120236 91728 174015 237289 72552 114679 86704 72573 57572 54482 59529 100677 103062 194050 82046 46973 70039 71272 117399 140482 90199 110638 127988 89396 49999 83968 60111 60536 65872 93761 93503 106828 109434 89029 URIDINE (M+H)+ Uridine 6400 29805 11575 18856 9172 29373 14515 16916 43643 13833 13205 8537 13628 5905 24993 7249 16235 7075 26978 12862 14315 9753 19514 3529 22317 6219 17637 8887 5184 8515 5647 10309 10328 7850 38250 9064 20179 27930 23281 9875 9171 3831 29240 21128 9907 23406 6873 4803 6512 4539 11146 9805 8993 7619 4497 1996 15257 21670 20286 15705 3744 31927 5351 13970 20800 20544 14401 9953 6292 5895 11943 13421 6425 14188 8670 14520 17182 17579 14315 7389 11487 14412 9244 14190 17219 7287 10066 13717 15972 21569 17509 URIDINE (M+NA)+ Uridine 22571 22778 83837 14963 22595 28988 25677 59730 22131 22152 40178 43812 13595 16889 53778 23941 38946 25005 20604 37278 23167 40314 25127 28626 26413 19025 35862 29916 25871 32735 40278 33067 32919 26328 32975 28489 19416 30889 16869 23568 45109 12983 23789 20435 34460 28317 55385 27097 36348 29709 76789 16003 33593 26629 40689 66161 35432 34384 21268 24303 23285 34870 19955 61580 45917 25228 15831 12647 58240 27178 33271 30755 27684 33223 25746 16019 22437 59715 35845 26246 20749 22003 27582 27522 30543 20597 20182 29246 16721 15736 18084 13498 34526 32575 21459 29013 21379 30579 25321 14597 35373 27741 12174 57396 27353 27642 23039 33928 27700 32339 24586 50886 17225 34751 30039 22501 26361 14938 32331 36150 30763 37965 15448 36225 29124 41754 15539 37805 53512 23672 24318 16051 32674 37731 23161 10856 30540 48797 17166 28886 32527 17368 21770 46782 39807 VALINE (M+H)+ Valine 5421603 7014715 4961941 4842180 5276060 6274247 3856715 6908313 5333080 5437642 8743822 6400709 5285429 5062637 9711953 8379252 10517590 7397410 9068992 9436056 9514308 5745805 4785733 4459154 5521284 5176632 4429667 5035439 4883290 4318150 4817510 7026817 6426831 7766343 6489038 7448892 6526089 5678295 6581953 6543372 4670359 5589838 8300688 7133749 8430769 5027682 9392610 5108727 6652270 7761541 5928243 5104162 7422818 5868384 6631498 5320299 6113770 3985072 6133738 5150821 7230139 5688020 4054323 6386915 6784302 6131331 7215608 7601132 6215180 4938501 6072270 5941510 6011597 5600377 4469947 9535746 6187891 5933390 5499225 5752520 3449082 7499549 4487451 5406882 6793107 6926411 5053100 4041076 6829043 7178407 6953294 7132931 6664499 6922541 4218393 9775365 7235345 9871675 5335303 5153049 4102332 4680080 6810225 6475316 6419223 2506132 4424997 6302702 9200774 6052021 5703064 6555763 5782726 6246975 7505404 3158007 7754612 4645666 5316726 6065024 8918588 5112841 4066648 7550731 6600537 8174551 5518466 6572490 6913114 7128693 7199202 6077378 6565607 5949127 8493316 5367857 5602049 8874272 5014981 6552643 5606704 7074075 10439774 7946113 5674484 7511671 6625124 8744152 6875190 5518342 7168230 6148380 VALINE (M+NA)+ Valine 102939 84624 134958 116126 145997 185651 110551 112767 139855 88014 90883 73888 114896 106550 76549 107875 50925 123765 106898 102020 108285 98587 107626 119533 157460 124211 113848 53123 109168 83583 80673 110654 131212 88781 115471 114002 74315 118114 106296 122821 132533 105638 124955 111646 83798 164090 112729 95260 102773 104096 ZEATIN [ISTD] (M+H)+ trans-Zeatin 1841226 1836232 1807237 1791119 1836826 1532323 1730142 1695989 1775172 1709228 1817941 1804441 1698924 1815992 1766934 1800901 1796369 1680428 1615265 1427237 1556985 1718276 1868677 1784197 1830479 1783120 1851361 1515497 1848249 1782246 1724262 1738081 1794080 1185534 1872402 1771882 1832199 1663752 1796467 1914155 1550508 1808758 1790658 1711333 1829377 1836414 1773528 1759748 1753561 1762974 1748609 1759062 1781373 1607886 1787757 1809743 1772451 974704 1780927 1732143 1757341 1708299 1608577 1768288 1813722 1763143 1873570 1768934 1776783 1766778 1818218 1724803 1777146 1790858 1778679 1752892 1864586 1808973 1768537 1799251 1705377 1739430 1560148 1745263 1708468 1782499 1801953 1119518 1742922 1759658 1836519 1386472 1794744 1830858 1373448 1792442 1692897 1738821 1603429 1699768 1632498 1712212 1684551 1784813 1773206 1321440 1800745 1690254 1847310 1255576 1780348 1854124 1493747 1839073 1747675 1785133 1812110 1878978 1746640 1688772 1865348 1834210 1827934 1583037 1391231 1745595 1814995 1804693 1624997 1738228 1813903 1793703 1661614 1843664 1839037 1806355 1656762 1756461 1726982 1838592 1790778 1826423 1422204 1832548 1558563 1716680 1793764 1764123 1787709 1631418 1808891 1775712